I am running a qmmm job, and after many iterations there is no output to the trj file. Any help with what might be happening would be appreciated.
title "QMMM Simulation of ce3+no3-"
start ce3+no3-qmmm
charge 2
echo
print low
memory total 8000 stack 1000 heap 6000 global 1000 mb
permanent_dir ./
scratch_dir /scratch/
prepare
source ce3+no3-.pdb
new_top new_seq
new_rst
modify segment 1 quantum
envelope 0.2
center
orient
solvate box 2.5
counter 2 Cl
update lists
ignore
write ce3+no3-qmmm_ref.rst
write ce3+no3-qmmm_ref.pdb
end
task prepare
md
system ce3+no3-qmmm_ref
isotherm 300
data 1000000
equil 1000
step .0001
print step 10000 stat 100000
record rest 100000 keep coord 1000
end
basis
Ce library "Stuttgart RSC 1997 ECP"
O library 6-31+g*
H library 6-31+g*
N library 6-31+g*
Cl library 6-31+g*
end
ecp
Ce library "Stuttgart RSC 1997 ECP"
end
dft
xc b3lyp
maxiter 3000
mult 2
convergence energy 1e-5
direct
end
qmmm
region all
density espfit
end
task qmmm dft energy
task qmmm dft dynamics
analysis
system ce3+no3-qmmm_ref
file ./ce3+no3-qmmm_ref.trj
copy out.xyz
end
task analysis
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