CR2 DoS Notebook¶
In this notebook, we will explore the tradeoffs between bond order and purity when computing the density of states of a system of interest. We will focus on the Laccase protein to keep the number of calculations managable.
In [ ]:
from __future__ import print_function
import pandas as pd
from os.path import join
%matplotlib inline
In [ ]:
system = "Laccase"
Setup¶
We will first perform calculations on the system of interest.
In [3]:
from BigDFT import Calculators as C
code = C.SystemCalculator()
code.update_global_options(skip=True)
Initialize a Calculator with OMP_NUM_THREADS=1 and command mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft
In [4]:
from BigDFT import Inputfiles as I
inp = I.Inputfile()
inp.set_xc("PBE")
inp.set_hgrid(0.4)
inp.write_support_function_matrices()
inp["import"] = "linear"
In [5]:
from BigDFT import Logfiles
log=code.run(input=inp, posinp=join("Geometries", "Laccase.xyz"), name="Laccase", run_dir="Output")
Copy the posinp file 'Geometries/Laccase.xyz' into 'Output' Creating the yaml input file "Output/Laccase.yaml" Run directory Output Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase -s Yes
Fragments¶
Next we want to break down the system into fragments of different sizes.
In [6]:
from BigDFT import Fragments as F
try:
from BigDFT.FragmentIO import XYZReader
except ImportError:
from BigDFT.XYZ import XYZReader
fullsys = F.System()
with XYZReader(join("Geometries", "Laccase.xyz")) as ifile:
for i, line in enumerate(ifile):
fullsys["ATOM:"+str(i)] = F.Fragment([line])
Now run auto fragmentation.
In [7]:
from BigDFT import PostProcessing as PP
btool = PP.BigDFTool()
In [8]:
from copy import deepcopy
import pickle
fragment_systems = {}
varfrag = deepcopy(fullsys)
kxs = None
for cutoff in [0.1, 0.05, 0.01]:
pname = join("Cache-BO", "Laccase-"+str(cutoff)+".pickle")
try:
with open(pname, "rb") as ifile:
varfrag = pickle.load(ifile)
except:
varfrag=btool.auto_fragment(system=varfrag,cutoff=cutoff,log=log,kxs=kxs,criteria="bondorder")
with open(pname, "wb") as ofile:
pickle.dump(varfrag, ofile)
fragment_systems[cutoff] = deepcopy(varfrag)
In [9]:
for frag in fragment_systems.values():
print(len(frag))
1120 475 76
Projected Density of States¶
There are two DoS like quantities we will be interested in computing. First, the projected density of states on to an arbitrary fragment. In this case, we have some predefined fragment that we are interested in computing. Let's pick the one with the largest dipole again.
In [10]:
pdos_sys = deepcopy(fragment_systems[0.05])
pdos_sys.set_atom_multipoles(log)
In [11]:
from numpy.linalg import norm
d1_strength = {x: norm(pdos_sys[x].d1()) for x in pdos_sys}
target = max(pdos_sys, key=d1_strength.get)
Now we will go ahead and compute the projected density of states on to that target fragment. To do so, we need to diagonalize the Hamiltonian.
In [12]:
def get_ks_coeff(log):
from scipy.linalg import eigh
from scipy.sparse import csc_matrix
H = btool.get_matrix_h(log)
S = btool.get_matrix_s(log)
w, v = eigh(H.todense(), S.todense())
return csc_matrix(v), w
And augment that information with the fermi level.
In [13]:
def get_fermi_level(dos, log):
norb = log.number_of_orbitals
homo = dos.ens[0]['dos'].dos[0][norb]
lumo = dos.ens[0]['dos'].dos[0][norb+1]
gap = lumo - homo
return homo + gap/2
Now we calculate and plot.
In [14]:
import pickle
pname = join("Cache-BO", "Laccase-ks-coef.pickle")
try:
with open(pname, "rb") as ifile:
coef, val = pickle.load(ifile)
except:
coef, val = get_ks_coeff(log)
with open(pname, "wb") as ofile:
pickle.dump((coef, val), ofile)
dosfull = btool.compute_fragment_dos(pdos_sys[target], log, coef, val)
In [15]:
from BigDFT.DoS import DoS
from numpy import array
fermi_level = get_fermi_level(dosfull, log)
dosplot = DoS(fermi_level=fermi_level)
dosplot.append(energies=dosfull.ens[0]['dos'].dos, label="Full", units="eV")
In [16]:
dosplot.plot()
This of course requires us to compute the full system to calculate. We suspect we have to do this, because if we were to just compute the bare fragment alone, the result would be different. Using the bond order tool, let's systematically include more and more environment, and see how that affects the final density of states.
In [17]:
pname = join("Cache-BO", "Laccase-fbo.pickle")
try:
with open(pname, "rb") as ifile:
bondorder = pickle.load(ifile)
except:
bondorder = btool.fragment_bond_order(resys, [target], resys.keys(), log)
bondorder = bondorder[target]
with open(pname, "wb") as ofile:
pickle.dump(bondorder, ofile)
Generate the QM/MM systems.
In [18]:
from copy import deepcopy
qmmmsys_bo = {}
charges_bo = {}
remainder = {}
cutoffs = [100, 1, 0.1, 0.01, 0.001]
kxs = btool.get_matrix_kxs(log)
for cut in cutoffs:
qmmmsys_bo[cut], mm = btool.create_qmmm_system(pdos_sys, log, target, cut, kxs=kxs)
cv = 0
for fragid, frag in qmmmsys_bo[cut].items():
for at in frag:
cv += at.q0
charges_bo[cut] = cv
remainder[cut] = sum(bondorder.values()) - sum([bondorder[x] for x in qmmmsys_bo[cut]])
In [19]:
qmmm_logs_bo = {}
for cut in cutoffs[:]:
qmmm_inp = deepcopy(inp)
qmmm_inp.setdefault("dft",{})["qcharge"] = 1.0 * round(charges_bo[cut])
qmmm_logs_bo[cut] = code.run(input=qmmm_inp, posinp=qmmmsys_bo[cut].get_posinp(),
name="Laccase-"+str(cut), run_dir="QMMMOut-BO")
qmmmsys_bo[cut].set_atom_multipoles(qmmm_logs_bo[cut])
Creating the yaml input file "QMMMOut-BO/Laccase-100.yaml" Run directory QMMMOut-BO Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-100 -s Yes Creating the yaml input file "QMMMOut-BO/Laccase-1.yaml" Run directory QMMMOut-BO Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-1 -s Yes Creating the yaml input file "QMMMOut-BO/Laccase-0.1.yaml" Run directory QMMMOut-BO Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1 -s Yes Creating the yaml input file "QMMMOut-BO/Laccase-0.01.yaml" Run directory QMMMOut-BO Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01 -s Yes Creating the yaml input file "QMMMOut-BO/Laccase-0.001.yaml" Run directory QMMMOut-BO Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.001 -s Yes
Compute the projected density of states for each of the subsystem calculations.
In [20]:
dos_model = {}
for cut in cutoffs:
coef, val = get_ks_coeff(qmmm_logs_bo[cut])
dos_model[cut] = btool.compute_fragment_dos(qmmmsys_bo[cut][target],
qmmm_logs_bo[cut], coef, val)
And now we plot.
In [21]:
dosplot = DoS(fermi_level=fermi_level)
dosplot.append(energies=dosfull.ens[0]['dos'].dos, label="Full Calculation", units="eV")
for cut in cutoffs[::2]:
# Note the normalization
normval = len(dosfull.ens[0]['dos'].dos[0])/(1.0*len(dos_model[cut].ens[0]['dos'].dos[0]))
if cut == 100:
label = "Lone Fragment"
else:
label = "B = " + str(cut)
dosplot.append(energies=dos_model[cut].ens[0]['dos'].dos,
label=label, units="eV", norm=normval)
Note that the full projected density of states is still going to be smoother than any subsystem calculation due to the increased number of sample points. To simplify our visual comparison, we'll increase the smearing.
In [22]:
dosplot.sigma = 0.3
In [23]:
dosplot.plot()
In [24]:
dosplot.fig.savefig(join("Figures", "PDoS.eps"), bbox_inches='tight')
For the purposes of the paper, we want to draw that above plot with shifted values.
In [25]:
plot_x = dosplot.range
plot_data = {x: dos['dos'].curve(dosplot.range, sigma=dosplot.sigma)[1] for x, dos in zip(dosplot.labels, dosplot.ens)}
In [26]:
from matplotlib import pyplot as plt
fig, axs = plt.subplots(1,1,figsize=(6,4))
shift = 0.0
styles = ['-', '--', (0, (1, 1)), '-.']
for key, sty in zip([dosplot.labels[1], dosplot.labels[2], dosplot.labels[3], dosplot.labels[0]], styles):
axs.plot(plot_x, [x + shift for x in plot_data[key]], label=key, linestyle=sty, linewidth=2)
shift -= 500
axs.set_xlabel("Energy (eV)", fontsize=12)
axs.set_ylabel("DoS", fontsize=12)
axs.legend()
axs.set_yticks([0, 400, 800, 1200, 1600])
plt.savefig(join("Figures", "PDoS-shifted.eps"), bbox_inches='tight')
As with the other properties we computed, we see that including a bond order of up to around 0.001 can help us reproduce the property we are interested in.
Full Density of States¶
Now let us consider the task of reproducing the dnesity of states for the entire system. Our temptation might be to simply fragment the system, generate the buffer region around each fragment, perform each model system calculation, project the density of states on to each target, and sum up. However, the other approach is to simply break up the system into more and more coarse grain fragments. Let's try that approach. First, we compute the density of states of the entire system.
Now let's compare.
In [27]:
with open(join("Cache-BO", "Laccase-ks-coef.pickle"), "rb") as ifile:
coef, val = pickle.load(ifile)
dosfull = DoS(energies=val, units='AU')
Now the calculation of each fragment.
In [28]:
from numpy import array, multiply
pdos_dict = {}
for cut, fragsys in fragment_systems.items():
pdos_dict[cut] = []
fragsys.set_atom_multipoles(log)
for fragid, frag in fragsys.items():
# Build a model system with just that fragment (no buffer)
model = F.System()
model[fragid] = frag
# Compute the charge
qmmm_inp = deepcopy(inp)
qmmm_inp.charge(1.0 * round(cv))
cv = 0
for at in frag:
cv += at.q0
# Calculate
name = "Laccase-"+str(cut)+"-"+fragid.replace(":","-")
slog = code.run(input=qmmm_inp, posinp=model.get_posinp(),
name=name, run_dir="QMMMOut-DoS")
# Extract the density of states
coef, val = get_ks_coeff(slog)
pdos = btool.compute_fragment_dos(model[fragid], slog, coef, val)
pdos_dict[cut] += list(multiply(array(pdos.ens[0]['dos'].dos[0]), array(pdos.ens[0]['dos'].norm[0])))
Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-0.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-0 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-2.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-2 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-3.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-3 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-4.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-4 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-5.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-5 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-6.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-6 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-7.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-7 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-8.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-8 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-9.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-9 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-10.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-10 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-11.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-11 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-12.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-12 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-13.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-13 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-14.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-14 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-15.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-15 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-16.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-16 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-17.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-17 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-18.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-18 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-19.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-19 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-20.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-20 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-21.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-21 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-22.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-22 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-23.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-23 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-24.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-24 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-25.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-25 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-26.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-26 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-27.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-27 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-28.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-28 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-29.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-29 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-30.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-30 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-31.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-31 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-32.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-32 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-33.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-33 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-34.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-34 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-35.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-35 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-36.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-36 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-37.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-37 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-38.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-38 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-39.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-39 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-40.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-40 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-41.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-41 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-42.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-42 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-43.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-43 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-44.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-44 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-45.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-45 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-46.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-46 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-47.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-47 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-48.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-48 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-49.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-49 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-50.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-50 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-51.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-51 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-52.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-52 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-53.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-53 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-54.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-54 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-55.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-55 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-56.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-56 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-57.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-57 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-58.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-58 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-59.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-59 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-60.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-60 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-61.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-61 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-62.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-62 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-63.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-63 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-64.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-64 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-65.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-65 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-66.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-66 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-67.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-67 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-68.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-68 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-69.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-69 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-70.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-70 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-71.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-71 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-72.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-72 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-73.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-73 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-74.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-74 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-75.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-75 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-76.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-76 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-77.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-77 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-78.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-78 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-79.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-79 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-80.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-80 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-81.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-81 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-82.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-82 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-83.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-83 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-84.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-84 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-85.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-85 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-86.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-86 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-87.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-87 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-88.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-88 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-89.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-89 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-90.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-90 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-91.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-91 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-92.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-92 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-93.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-93 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-94.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-94 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-95.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-95 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-96.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-96 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-97.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-97 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-98.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-98 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-99.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-99 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-100.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-100 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-101.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-101 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-102.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-102 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-103.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-103 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-104.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-104 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-105.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-105 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-106.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-106 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-107.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-107 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-108.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-108 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-109.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-109 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-110.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-110 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-111.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-111 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-112.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-112 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-113.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-113 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-114.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-114 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-115.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-115 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-116.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-116 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-117.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-117 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-118.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-118 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-119.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-119 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-120.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-120 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-121.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-121 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-122.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-122 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-123.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-123 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-124.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-124 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-125.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-125 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-126.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-126 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-127.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-127 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-128.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-128 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-129.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-129 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-130.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-130 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-131.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-131 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-132.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-132 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-133.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-133 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-134.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-134 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-135.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-135 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-136.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-136 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-137.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-137 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-138.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-138 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-139.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-139 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-140.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-140 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-141.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-141 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-142.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-142 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-143.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-143 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-144.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-144 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-145.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-145 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-146.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-146 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-147.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-147 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-148.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-148 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-149.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-149 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-150.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-150 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-151.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-151 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-152.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-152 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-153.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-153 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-154.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-154 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-155.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-155 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-156.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-156 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-157.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-157 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-158.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-158 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-159.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-159 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-160.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-160 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-161.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-161 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-162.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-162 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-163.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-163 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-164.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-164 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-165.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-165 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-166.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-166 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-167.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-167 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-168.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-168 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-169.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-169 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-170.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-170 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-171.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-171 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-172.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-172 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-173.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-173 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-174.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-174 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-175.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-175 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-176.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-176 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-177.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-177 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-178.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-178 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-179.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-179 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-180.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-180 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-181.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-181 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-182.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-182 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-183.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-183 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-184.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-184 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-185.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-185 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-186.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-186 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-187.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-187 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-188.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-188 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-189.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-189 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-190.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-190 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-191.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-191 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-192.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-192 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-193.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-193 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-194.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-194 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-195.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-195 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-196.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-196 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-197.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-197 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-198.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-198 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-199.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-199 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-200.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-200 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-201.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-201 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-202.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-202 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-203.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-203 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-204.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-204 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-205.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-205 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-206.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-206 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-207.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-207 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-208.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-208 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-209.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-209 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-210.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-210 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-211.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-211 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-212.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-212 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-213.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-213 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-214.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-214 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-215.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-215 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-216.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-216 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-217.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-217 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-218.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-218 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-219.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-219 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-220.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-220 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-221.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-221 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-222.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-222 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-223.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-223 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-224.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-224 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-225.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-225 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-226.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-226 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-227.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-227 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-228.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-228 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-229.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-229 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-230.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-230 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-231.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-231 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-232.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-232 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-233.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-233 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-234.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-234 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-235.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-235 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-236.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-236 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-237.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-237 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-238.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-238 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-239.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-239 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-240.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-240 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-241.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-241 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-242.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-242 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-243.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-243 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-244.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-244 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-245.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-245 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-246.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-246 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-247.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-247 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-248.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-248 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-249.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-249 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-250.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-250 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-251.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-251 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-252.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-252 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-253.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-253 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-254.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-254 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-255.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-255 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-256.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-256 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-257.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-257 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-258.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-258 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-259.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-259 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-260.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-260 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-261.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-261 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-262.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-262 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-263.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-263 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-264.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-264 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-265.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-265 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-266.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-266 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-267.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-267 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-268.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-268 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-269.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-269 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-270.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-270 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-271.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-271 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-272.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-272 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-273.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-273 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-274.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-274 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-275.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-275 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-276.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-276 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-277.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-277 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-278.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-278 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-279.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-279 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-280.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-280 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-281.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-281 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-282.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-282 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-283.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-283 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-284.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-284 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-285.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-285 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-286.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-286 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-287.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-287 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-288.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-288 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-289.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-289 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-290.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-290 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-291.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-291 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-292.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-292 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-293.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-293 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-294.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-294 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-295.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-295 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-296.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-296 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-297.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-297 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-298.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-298 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-299.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-299 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-300.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-300 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-301.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-301 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-302.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-302 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-303.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-303 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-304.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-304 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-305.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-305 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-306.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-306 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-307.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-307 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-308.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-308 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-309.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-309 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-310.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-310 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-311.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-311 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-312.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-312 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-313.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-313 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-314.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-314 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-315.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-315 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-316.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-316 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-317.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-317 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-318.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-318 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-319.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-319 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-320.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-320 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-321.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-321 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-322.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-322 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-323.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-323 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-324.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-324 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-325.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-325 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-326.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-326 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-327.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-327 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-328.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-328 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-329.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-329 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-330.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-330 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-331.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-331 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-332.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-332 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-333.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-333 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-334.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-334 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-335.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-335 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-336.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-336 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-337.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-337 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-338.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-338 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-339.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-339 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-340.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-340 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-341.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-341 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-342.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-342 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-343.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-343 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-344.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-344 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-345.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-345 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-346.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-346 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-347.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-347 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-348.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-348 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-349.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-349 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-350.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-350 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-351.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-351 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-352.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-352 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-353.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-353 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-354.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-354 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-355.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-355 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-356.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-356 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-357.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-357 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-358.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-358 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-359.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-359 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-360.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-360 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-361.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-361 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-362.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-362 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-363.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-363 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-364.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-364 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-365.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-365 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-366.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-366 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-367.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-367 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-368.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-368 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-369.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-369 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-370.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-370 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-371.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-371 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-372.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-372 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-373.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-373 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-374.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-374 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-375.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-375 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-376.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-376 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-377.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-377 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-378.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-378 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-379.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-379 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-380.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-380 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-381.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-381 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-382.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-382 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-383.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-383 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-384.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-384 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-385.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-385 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-386.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-386 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-387.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-387 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-388.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-388 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-389.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-389 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-390.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-390 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-391.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-391 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-392.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-392 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-393.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-393 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-394.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-394 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-395.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-395 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-396.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-396 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-397.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-397 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-398.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-398 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-399.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-399 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-400.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-400 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-401.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-401 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-402.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-402 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-403.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-403 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-404.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-404 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-405.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-405 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-406.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-406 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-407.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-407 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-408.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-408 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-409.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-409 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-410.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-410 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-411.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-411 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-412.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-412 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-413.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-413 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-414.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-414 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-415.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-415 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-416.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-416 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-417.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-417 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-418.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-418 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-419.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-419 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-420.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-420 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-421.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-421 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-422.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-422 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-423.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-423 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-424.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-424 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-425.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-425 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-426.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-426 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-427.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-427 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-428.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-428 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-429.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-429 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-430.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-430 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-431.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-431 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-432.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-432 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-433.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-433 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-434.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-434 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-435.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-435 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-436.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-436 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-437.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-437 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-438.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-438 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-439.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-439 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-440.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-440 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-441.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-441 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-442.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-442 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-443.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-443 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-444.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-444 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-445.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-445 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-446.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-446 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-447.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-447 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-448.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-448 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-449.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-449 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-450.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-450 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-451.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-451 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-452.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-452 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-453.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-453 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-454.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-454 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-455.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-455 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-456.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-456 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-457.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-457 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-458.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-458 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-459.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-459 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-460.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-460 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-461.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-461 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-462.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-462 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-463.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-463 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-464.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-464 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-465.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-465 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-466.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-466 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-467.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-467 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-468.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-468 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-469.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-469 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-470.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-470 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-471.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-471 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-472.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-472 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-473.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-473 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-474.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-474 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-475.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-475 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-476.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-476 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-477.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-477 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-478.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-478 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-479.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-479 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-480.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-480 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-481.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-481 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-482.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-482 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-483.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-483 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-484.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-484 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-485.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-485 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-486.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-486 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-487.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-487 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-488.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-488 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-489.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-489 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-490.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-490 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-491.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-491 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-492.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-492 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-493.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-493 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-494.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-494 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-495.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-495 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-496.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-496 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-497.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-497 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-498.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-498 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-499.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-499 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-500.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-500 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-501.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-501 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-502.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-502 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-503.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-503 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-504.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-504 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-505.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-505 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-506.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-506 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-507.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-507 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-508.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-508 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-509.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-509 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-510.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-510 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-511.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-511 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-512.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-512 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-513.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-513 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-514.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-514 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-515.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-515 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-516.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-516 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-517.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-517 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-518.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-518 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-519.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-519 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-520.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-520 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-521.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-521 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-522.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-522 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-523.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-523 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-524.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-524 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-525.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-525 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-526.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-526 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-527.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-527 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-528.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-528 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-529.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-529 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-530.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-530 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-531.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-531 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-532.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-532 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-533.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-533 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-534.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-534 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-535.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-535 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-536.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-536 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-537.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-537 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-538.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-538 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-539.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-539 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-540.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-540 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-541.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-541 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-542.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-542 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-543.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-543 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-544.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-544 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-545.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-545 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-546.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-546 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-547.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-547 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-548.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-548 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-549.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-549 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-550.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-550 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-551.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-551 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-552.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-552 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-553.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-553 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-554.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-554 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-555.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-555 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-556.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-556 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-557.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-557 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-558.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-558 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-559.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-559 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-560.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-560 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-561.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-561 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-562.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-562 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-563.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-563 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-564.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-564 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-565.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-565 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-566.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-566 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-567.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-567 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-568.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-568 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-569.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-569 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-570.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-570 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-571.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-571 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-572.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-572 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-573.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-573 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-574.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-574 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-575.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-575 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-576.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-576 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-577.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-577 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-578.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-578 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-579.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-579 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-580.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-580 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-581.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-581 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-582.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-582 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-583.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-583 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-584.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-584 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-585.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-585 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-586.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-586 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-587.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-587 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-588.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-588 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-589.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-589 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-590.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-590 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-591.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-591 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-592.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-592 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-593.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-593 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-594.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-594 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-595.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-595 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-596.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-596 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-597.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-597 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-598.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-598 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-599.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-599 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-600.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-600 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-601.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-601 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-602.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-602 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-603.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-603 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-604.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-604 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-605.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-605 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-606.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-606 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-607.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-607 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-608.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-608 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-609.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-609 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-610.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-610 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-611.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-611 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-612.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-612 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-613.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-613 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-614.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-614 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-615.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-615 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-616.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-616 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-617.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-617 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-618.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-618 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-619.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-619 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-620.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-620 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-621.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-621 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-622.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-622 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-623.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-623 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-624.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-624 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-625.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-625 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-626.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-626 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-627.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-627 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-628.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-628 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-629.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-629 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-630.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-630 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-631.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-631 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-632.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-632 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-633.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-633 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-634.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-634 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-635.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-635 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-636.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-636 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-637.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-637 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-638.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-638 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-639.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-639 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-640.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-640 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-641.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-641 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-642.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-642 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-643.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-643 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-644.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-644 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-645.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-645 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-646.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-646 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-647.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-647 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-648.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-648 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-649.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-649 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-650.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-650 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-651.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-651 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-652.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-652 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-653.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-653 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-654.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-654 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-655.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-655 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-656.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-656 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-657.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-657 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-658.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-658 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-659.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-659 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-660.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-660 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-661.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-661 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-662.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-662 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-663.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-663 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-664.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-664 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-665.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-665 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-666.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-666 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-667.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-667 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-668.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-668 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-669.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-669 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-670.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-670 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-671.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-671 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-672.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-672 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-673.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-673 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-674.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-674 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-675.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-675 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-676.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-676 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-677.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-677 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-678.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-678 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-679.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-679 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-680.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-680 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-681.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-681 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-682.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-682 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-683.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-683 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-684.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-684 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-685.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-685 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-686.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-686 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-687.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-687 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-688.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-688 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-689.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-689 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-690.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-690 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-691.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-691 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-692.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-692 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-693.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-693 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-694.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-694 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-695.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-695 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-696.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-696 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-697.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-697 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-698.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-698 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-699.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-699 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-700.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-700 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-701.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-701 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-702.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-702 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-703.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-703 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-704.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-704 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-705.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-705 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-706.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-706 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-707.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-707 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-708.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-708 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-709.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-709 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-710.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-710 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-711.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-711 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-712.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-712 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-713.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-713 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-714.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-714 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-715.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-715 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-716.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-716 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-717.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-717 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-718.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-718 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-719.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-719 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-720.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-720 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-721.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-721 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-722.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-722 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-723.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-723 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-724.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-724 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-725.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-725 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-726.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-726 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-727.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-727 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-728.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-728 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-729.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-729 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-730.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-730 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-731.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-731 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-732.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-732 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-733.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-733 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-734.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-734 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-735.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-735 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-736.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-736 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-737.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-737 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-738.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-738 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-739.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-739 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-740.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-740 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-741.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-741 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-742.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-742 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-743.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-743 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-744.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-744 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-745.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-745 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-746.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-746 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-747.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-747 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-748.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-748 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-749.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-749 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-750.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-750 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-751.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-751 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-752.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-752 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-753.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-753 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-754.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-754 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-755.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-755 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-756.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-756 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-757.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-757 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-758.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-758 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-759.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-759 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-760.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-760 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-761.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-761 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-762.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-762 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-763.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-763 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-764.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-764 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-765.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-765 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-766.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-766 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-767.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-767 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-768.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-768 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-769.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-769 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-770.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-770 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-771.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-771 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-772.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-772 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-773.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-773 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-774.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-774 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-775.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-775 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-776.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-776 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-777.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-777 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-778.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-778 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-779.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-779 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-780.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-780 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-781.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-781 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-782.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-782 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-783.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-783 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-784.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-784 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-785.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-785 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-786.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-786 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-787.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-787 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-788.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-788 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-789.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-789 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-790.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-790 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-791.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-791 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-792.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-792 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-793.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-793 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-794.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-794 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-795.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-795 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-796.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-796 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-797.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-797 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-798.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-798 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-799.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-799 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-800.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-800 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-801.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-801 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-802.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-802 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-803.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-803 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-804.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-804 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-805.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-805 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-806.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-806 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-807.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-807 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-808.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-808 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-809.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-809 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-810.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-810 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-811.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-811 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-812.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-812 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-813.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-813 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-814.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-814 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-815.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-815 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-816.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-816 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-817.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-817 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-818.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-818 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-819.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-819 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-820.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-820 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-821.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-821 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-822.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-822 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-823.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-823 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-824.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-824 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-825.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-825 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-826.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-826 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-827.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-827 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-828.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-828 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-829.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-829 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-830.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-830 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-831.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-831 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-832.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-832 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-833.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-833 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-834.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-834 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-835.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-835 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-836.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-836 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-837.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-837 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-838.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-838 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-839.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-839 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-840.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-840 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-841.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-841 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-842.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-842 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-843.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-843 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-844.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-844 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-845.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-845 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-846.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-846 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-847.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-847 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-848.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-848 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-849.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-849 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-850.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-850 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-851.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-851 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-852.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-852 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-853.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-853 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-854.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-854 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-855.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-855 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-856.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-856 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-857.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-857 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-858.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-858 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-859.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-859 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-860.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-860 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-861.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-861 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-862.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-862 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-863.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-863 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-864.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-864 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-865.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-865 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-866.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-866 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-867.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-867 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-868.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-868 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-869.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-869 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-870.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-870 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-871.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-871 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-872.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-872 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-873.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-873 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-874.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-874 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-875.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-875 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-876.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-876 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-877.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-877 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-878.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-878 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-879.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-879 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-880.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-880 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-881.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-881 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-882.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-882 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-883.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-883 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-884.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-884 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-885.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-885 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-886.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-886 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-887.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-887 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-888.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-888 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-889.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-889 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-890.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-890 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-891.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-891 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-892.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-892 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-893.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-893 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-894.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-894 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-895.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-895 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-896.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-896 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-897.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-897 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-898.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-898 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-899.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-899 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-900.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-900 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-901.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-901 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-902.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-902 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-903.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-903 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-904.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-904 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-905.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-905 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-906.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-906 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-907.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-907 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-908.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-908 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-909.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-909 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-910.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-910 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-911.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-911 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-912.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-912 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-913.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-913 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-914.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-914 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-915.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-915 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-916.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-916 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-917.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-917 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-918.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-918 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-919.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-919 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-920.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-920 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-921.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-921 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-922.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-922 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-923.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-923 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-924.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-924 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-925.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-925 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-926.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-926 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-927.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-927 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-928.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-928 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-929.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-929 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-930.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-930 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-931.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-931 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-932.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-932 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-933.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-933 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-934.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-934 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-935.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-935 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-936.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-936 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-937.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-937 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-938.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-938 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-939.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-939 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-940.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-940 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-941.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-941 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-942.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-942 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-943.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-943 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-944.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-944 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-945.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-945 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-946.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-946 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-947.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-947 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-948.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-948 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-949.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-949 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-950.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-950 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-951.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-951 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-952.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-952 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-953.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-953 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-954.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-954 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-955.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-955 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-956.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-956 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-957.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-957 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-958.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-958 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-959.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-959 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-960.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-960 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-961.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-961 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-962.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-962 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-963.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-963 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-964.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-964 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-965.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-965 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-966.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-966 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-967.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-967 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-968.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-968 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-969.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-969 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-970.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-970 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-971.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-971 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-972.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-972 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-973.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-973 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-974.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-974 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-975.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-975 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-976.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-976 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-977.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-977 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-978.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-978 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-979.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-979 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-980.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-980 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-981.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-981 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-982.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-982 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-983.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-983 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-984.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-984 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-985.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-985 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-986.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-986 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-987.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-987 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-988.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-988 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-989.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-989 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-990.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-990 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-991.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-991 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-992.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-992 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-993.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-993 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-994.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-994 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-995.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-995 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-996.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-996 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-997.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-997 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-998.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-998 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-999.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-999 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1000.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1000 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1001.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1001 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1002.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1002 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1003.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1003 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1004.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1004 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1005.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1005 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1006.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1006 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1007.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1007 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1008.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1008 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1009.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1009 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1010.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1010 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1011.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1011 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1012.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1012 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1013.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1013 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1014.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1014 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1015.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1015 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1016.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1016 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1017.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1017 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1018.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1018 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1019.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1019 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1020.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1020 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1021.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1021 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1022.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1022 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1023.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1023 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1024.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1024 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1025.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1025 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1026.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1026 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1027.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1027 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1028.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1028 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1029.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1029 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1030.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1030 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1031.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1031 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1032.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1032 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1033.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1033 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1034.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1034 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1035.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1035 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1036.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1036 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1037.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1037 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1038.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1038 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1039.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1039 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1040.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1040 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1041.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1041 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1042.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1042 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1043.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1043 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1044.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1044 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1045.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1045 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1046.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1046 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1047.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1047 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1048.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1048 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1049.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1049 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1050.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1050 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1051.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1051 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1052.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1052 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1053.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1053 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1054.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1054 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1055.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1055 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1056.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1056 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1057.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1057 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1058.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1058 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1059.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1059 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1060.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1060 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1061.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1061 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1062.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1062 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1063.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1063 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1064.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1064 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1065.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1065 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1066.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1066 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1067.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1067 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1068.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1068 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1069.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1069 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1070.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1070 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1071.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1071 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1072.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1072 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1073.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1073 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1074.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1074 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1075.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1075 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1076.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1076 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1077.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1077 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1078.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1078 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1079.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1079 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1080.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1080 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1081.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1081 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1082.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1082 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1083.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1083 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1084.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1084 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1085.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1085 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1086.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1086 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1087.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1087 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1088.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1088 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1089.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1089 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1090.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1090 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1091.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1091 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1092.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1092 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1093.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1093 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1094.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1094 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1095.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1095 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1096.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1096 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1097.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1097 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1098.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1098 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1099.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1099 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1100.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1100 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1101.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1101 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1102.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1102 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1103.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1103 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1104.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1104 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1105.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1105 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1106.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1106 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1107.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1107 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1108.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1108 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1109.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1109 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1110.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1110 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1111.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1111 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1112.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1112 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1113.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1113 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1114.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1114 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1115.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1115 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1116.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1116 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1117.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1117 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1118.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1118 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.1-FRAG-1119.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.1-FRAG-1119 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-0.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-0 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-1.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-1 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-2.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-2 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-3.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-3 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-4.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-4 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-5.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-5 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-6.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-6 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-7.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-7 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-8.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-8 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-9.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-9 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-10.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-10 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-11.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-11 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-12.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-12 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-13.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-13 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-14.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-14 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-15.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-15 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-16.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-16 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-17.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-17 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-18.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-18 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-19.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-19 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-20.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-20 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-21.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-21 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-22.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-22 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-23.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-23 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-24.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-24 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-25.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-25 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-26.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-26 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-27.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-27 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-28.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-28 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-29.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-29 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-30.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-30 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-31.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-31 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-32.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-32 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-33.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-33 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-34.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-34 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-35.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-35 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-36.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-36 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-37.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-37 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-38.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-38 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-39.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-39 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-40.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-40 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-41.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-41 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-42.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-42 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-43.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-43 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-44.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-44 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-45.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-45 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-46.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-46 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-47.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-47 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-48.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-48 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-49.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-49 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-50.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-50 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-51.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-51 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-52.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-52 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-53.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-53 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-54.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-54 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-55.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-55 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-56.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-56 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-57.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-57 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-58.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-58 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-59.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-59 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-60.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-60 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-61.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-61 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-62.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-62 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-63.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-63 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-64.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-64 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-65.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-65 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-66.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-66 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-67.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-67 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-68.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-68 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-69.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-69 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-70.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-70 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-71.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-71 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-72.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-72 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-73.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-73 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-74.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-74 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-75.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-75 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-76.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-76 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-77.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-77 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-78.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-78 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-79.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-79 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-80.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-80 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-81.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-81 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-82.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-82 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-83.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-83 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-84.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-84 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-85.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-85 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-86.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-86 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-87.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-87 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-88.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-88 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-89.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-89 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-90.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-90 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-91.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-91 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-92.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-92 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-93.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-93 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-94.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-94 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-95.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-95 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-96.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-96 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-97.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-97 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-98.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-98 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-99.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-99 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-100.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-100 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-101.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-101 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-102.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-102 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-103.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-103 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-104.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-104 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-105.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-105 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-106.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-106 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-107.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-107 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-108.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-108 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-109.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-109 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-110.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-110 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-111.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-111 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-112.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-112 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-113.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-113 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-114.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-114 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-115.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-115 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-116.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-116 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-117.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-117 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-118.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-118 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-119.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-119 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-120.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-120 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-121.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-121 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-122.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-122 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-123.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-123 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-124.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-124 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-125.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-125 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-126.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-126 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-127.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-127 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-128.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-128 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-129.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-129 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-130.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-130 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-131.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-131 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-132.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-132 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-133.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-133 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-134.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-134 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-135.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-135 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-136.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-136 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-137.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-137 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-138.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-138 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-139.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-139 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-140.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-140 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-141.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-141 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-142.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-142 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-143.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-143 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-144.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-144 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-145.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-145 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-146.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-146 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-147.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-147 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-148.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-148 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-149.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-149 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-150.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-150 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-151.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-151 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-152.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-152 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-153.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-153 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-154.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-154 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-155.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-155 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-156.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-156 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-157.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-157 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-158.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-158 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-159.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-159 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-160.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-160 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-161.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-161 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-162.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-162 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-163.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-163 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-164.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-164 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-165.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-165 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-166.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-166 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-167.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-167 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-168.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-168 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-169.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-169 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-170.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-170 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-171.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-171 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-172.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-172 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-173.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-173 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-174.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-174 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-175.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-175 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-176.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-176 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-177.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-177 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-178.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-178 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-179.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-179 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-180.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-180 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-181.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-181 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-182.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-182 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-183.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-183 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-184.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-184 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-185.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-185 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-186.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-186 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-187.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-187 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-188.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-188 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-189.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-189 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-190.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-190 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-191.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-191 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-192.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-192 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-193.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-193 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-194.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-194 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-195.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-195 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-196.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-196 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-197.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-197 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-198.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-198 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-199.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-199 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-200.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-200 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-201.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-201 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-202.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-202 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-203.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-203 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-204.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-204 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-205.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-205 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-206.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-206 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-207.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-207 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-208.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-208 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-209.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-209 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-210.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-210 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-211.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-211 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-212.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-212 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-213.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-213 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-214.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-214 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-215.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-215 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-216.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-216 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-217.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-217 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-218.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-218 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-219.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-219 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-220.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-220 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-221.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-221 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-222.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-222 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-223.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-223 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-224.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-224 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-225.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-225 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-226.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-226 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-227.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-227 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-228.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-228 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-229.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-229 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-230.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-230 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-231.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-231 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-232.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-232 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-233.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-233 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-234.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-234 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-235.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-235 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-236.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-236 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-237.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-237 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-238.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-238 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-239.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-239 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-240.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-240 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-241.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-241 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-242.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-242 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-243.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-243 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-244.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-244 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-245.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-245 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-246.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-246 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-247.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-247 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-248.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-248 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-249.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-249 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-250.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-250 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-251.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-251 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-252.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-252 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-253.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-253 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-254.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-254 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-255.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-255 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-256.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-256 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-257.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-257 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-258.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-258 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-259.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-259 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-260.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-260 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-261.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-261 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-262.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-262 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-263.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-263 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-264.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-264 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-265.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-265 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-266.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-266 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-267.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-267 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-268.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-268 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-269.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-269 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-270.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-270 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-271.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-271 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-272.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-272 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-273.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-273 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-274.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-274 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-275.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-275 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-276.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-276 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-277.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-277 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-278.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-278 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-279.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-279 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-280.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-280 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-281.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-281 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-282.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-282 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-283.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-283 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-284.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-284 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-285.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-285 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-286.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-286 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-287.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-287 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-288.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-288 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-289.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-289 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-290.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-290 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-291.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-291 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-292.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-292 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-293.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-293 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-294.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-294 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-295.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-295 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-296.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-296 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-297.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-297 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-298.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-298 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-299.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-299 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-300.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-300 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-301.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-301 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-302.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-302 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-303.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-303 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-304.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-304 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-305.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-305 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-306.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-306 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-307.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-307 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-308.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-308 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-309.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-309 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-310.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-310 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-311.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-311 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-312.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-312 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-313.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-313 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-314.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-314 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-315.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-315 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-316.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-316 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-317.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-317 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-318.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-318 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-319.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-319 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-320.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-320 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-321.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-321 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-322.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-322 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-323.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-323 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-324.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-324 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-325.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-325 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-326.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-326 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-327.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-327 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-328.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-328 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-329.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-329 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-330.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-330 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-331.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-331 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-332.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-332 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-333.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-333 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-334.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-334 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-335.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-335 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-336.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-336 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-337.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-337 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-338.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-338 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-339.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-339 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-340.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-340 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-341.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-341 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-342.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-342 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-343.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-343 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-344.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-344 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-345.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-345 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-346.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-346 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-347.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-347 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-348.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-348 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-349.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-349 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-350.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-350 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-351.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-351 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-352.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-352 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-353.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-353 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-354.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-354 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-355.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-355 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-356.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-356 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-357.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-357 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-358.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-358 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-359.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-359 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-360.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-360 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-361.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-361 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-362.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-362 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-363.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-363 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-364.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-364 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-365.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-365 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-366.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-366 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-367.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-367 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-368.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-368 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-369.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-369 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-370.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-370 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-371.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-371 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-372.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-372 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-373.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-373 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-374.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-374 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-375.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-375 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-376.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-376 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-377.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-377 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-378.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-378 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-379.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-379 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-380.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-380 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-381.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-381 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-382.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-382 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-383.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-383 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-384.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-384 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-385.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-385 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-386.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-386 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-387.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-387 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-388.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-388 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-389.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-389 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-390.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-390 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-391.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-391 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-392.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-392 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-393.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-393 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-394.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-394 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-395.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-395 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-396.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-396 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-397.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-397 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-398.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-398 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-399.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-399 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-400.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-400 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-401.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-401 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-402.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-402 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-403.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-403 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-404.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-404 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-405.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-405 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-406.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-406 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-407.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-407 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-408.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-408 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-409.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-409 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-410.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-410 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-411.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-411 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-412.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-412 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-413.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-413 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-414.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-414 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-415.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-415 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-416.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-416 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-417.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-417 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-418.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-418 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-419.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-419 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-420.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-420 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-421.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-421 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-422.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-422 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-423.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-423 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-424.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-424 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-425.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-425 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-426.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-426 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-427.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-427 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-428.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-428 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-429.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-429 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-430.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-430 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-431.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-431 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-432.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-432 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-433.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-433 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-434.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-434 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-435.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-435 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-436.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-436 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-437.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-437 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-438.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-438 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-439.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-439 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-440.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-440 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-441.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-441 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-442.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-442 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-443.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-443 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-444.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-444 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-445.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-445 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-446.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-446 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-447.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-447 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-448.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-448 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-449.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-449 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-450.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-450 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-451.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-451 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-452.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-452 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-453.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-453 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-454.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-454 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-455.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-455 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-456.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-456 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-457.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-457 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-458.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-458 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-459.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-459 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-460.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-460 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-461.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-461 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-462.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-462 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-463.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-463 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-464.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-464 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-465.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-465 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-466.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-466 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-467.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-467 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-468.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-468 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-469.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-469 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-470.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-470 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-471.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-471 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-472.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-472 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-473.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-473 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.05-FRAG-474.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.05-FRAG-474 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-0.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-0 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-1.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-1 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-2.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-2 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-3.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-3 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-4.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-4 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-5.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-5 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-6.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-6 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-7.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-7 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-8.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-8 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-9.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-9 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-10.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-10 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-11.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-11 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-12.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-12 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-13.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-13 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-14.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-14 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-15.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-15 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-16.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-16 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-17.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-17 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-18.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-18 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-19.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-19 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-20.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-20 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-21.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-21 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-22.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-22 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-23.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-23 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-24.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-24 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-25.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-25 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-26.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-26 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-27.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-27 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-28.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-28 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-29.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-29 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-30.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-30 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-31.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-31 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-32.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-32 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-33.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-33 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-34.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-34 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-35.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-35 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-36.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-36 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-37.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-37 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-38.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-38 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-39.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-39 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-40.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-40 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-41.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-41 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-42.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-42 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-43.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-43 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-44.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-44 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-45.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-45 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-46.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-46 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-47.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-47 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-48.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-48 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-49.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-49 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-50.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-50 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-51.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-51 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-52.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-52 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-53.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-53 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-54.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-54 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-55.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-55 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-56.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-56 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-57.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-57 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-58.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-58 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-59.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-59 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-60.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-60 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-61.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-61 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-62.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-62 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-63.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-63 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-64.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-64 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-65.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-65 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-66.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-66 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-67.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-67 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-68.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-68 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-69.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-69 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-70.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-70 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-71.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-71 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-72.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-72 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-73.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-73 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-74.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-74 -s Yes Creating the yaml input file "QMMMOut-DoS/Laccase-0.01-FRAG-75.yaml" Run directory QMMMOut-DoS Executing command: mpirun -machinefile /var/lib/oar/1918668 /home/wdawson/binaries/ase/install/bin/bigdft -n Laccase-0.01-FRAG-75 -s Yes
Now plot the composite density of states computed at different purity levels.
In [29]:
dos = DoS()
dos.append(energies=dosfull.ens[0]['dos'].dos, label="Full Calculation")
dos.append(energies=DoS(energies=pdos_dict[0.1]).ens[0]['dos'].dos, label="$\Pi=-0.1$")
dos.append(energies=DoS(energies=pdos_dict[0.05]).ens[0]['dos'].dos, label="$\Pi=-0.05$")
dos.append(energies=DoS(energies=pdos_dict[0.01]).ens[0]['dos'].dos, label="$\Pi=-0.01$")
In [30]:
dos.sigma=0.3
dos.plot()
In [31]:
dos.fig.savefig(join("Figures", "DoS.eps"), bbox_inches='tight')
Again we generate a shifted plot by hand.
In [32]:
plot_x = dos.range
plot_data = {x: d['dos'].curve(dos.range, sigma=dos.sigma)[1] for x, d in zip(dos.labels, dos.ens)}
In [33]:
from matplotlib import pyplot as plt
fig, axs = plt.subplots(1,1,figsize=(6,4))
shift = 0.0
styles = ['-', '--', (0, (1, 1)), '-.']
for key, sty in zip([dos.labels[1], dos.labels[2], dos.labels[3], dos.labels[0]], styles):
axs.plot(plot_x, [x + shift for x in plot_data[key]], label=key, linestyle=sty, linewidth=2)
shift -= 500
axs.set_xlabel("Energy (eV)", fontsize=12)
axs.set_ylabel("DoS", fontsize=12)
axs.legend(ncol=1)
axs.set_yticks([0, 400, 800, 1200, 1600])
plt.savefig(join("Figures", "DoS-shifted.eps"), bbox_inches='tight')
In [ ]: