Talk:Mod:Hunt Research Group/ChemShell cx1
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Here's an example submit script to run the QM/MM single point energy example calculation.
#/bin/sh #PBS -l walltime=48:00:00 #PBS -l mem=2600MB #PBS -j oe module load dl_poly/2.19 intel-suite mpi module load gaussian/g09 module load chemshell/3.5.0 cp $PBS_O_WORKDIR/energy.chm $TMPDIR cp $PBS_O_WORKDIR/ff.dat $TMPDIR cp $PBS_O_WORKDIR/cu_18water.pun $TMPDIR cd $TMPDIR mpiexec chemsh.x energy.chm > energy.out cp $TMPDIR/* $PBS_O_WORKDIR/
The following submit script will request multiple processors to run the QM/MM MD example simulation.
#/bin/sh #PBS -l walltime=48:00:00 #PBS -l select=1:ncpus=8:mem=2600MB #PBS -j oe module load dl_poly/2.19 intel-suite mpi module load gaussian/g09 module load chemshell/3.5.0 cp $PBS_O_WORKDIR/energy.chm $TMPDIR cp $PBS_O_WORKDIR/ff.dat $TMPDIR cp $PBS_O_WORKDIR/cu_18water_qmmm_opt.pun $TMPDIR cd $TMPDIR mpiexec chemsh.x md.chm > md.out cp $TMPDIR/* $PBS_O_WORKDIR/
If multiple processors are to be used, remember to specify that in the .chm
input.
For example, you can request multiple processors for the Gaussian part a job using the nproc
keyword as shown below:
theory= hybrid : { coupling=shift \ qm_region = {1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22} \ qm_theory=gaussian : { nproc=8 basis=6-311g g98_mem=80000000 charge=2 mult=2 hamiltonian=b3lyp } \ mm_theory=dl_poly : mm_defs=ff.dat } \ timestep = 0.001 ensemble = NVE }