CHARMM c41b2 MPI (built with Intel compiler)

Launch this script shown below by typing:

qsub jobscript_charmm-c41b2_mpi.sh

<html> Remark: Evtl. jobs could crash with illegal CPU instructions on some old computing nodes (will be fixed in the future). </html>

jobscript_charmm-c41b2_mpi.sh

#!/bin/bash --login
 
##### example for a serial job with CHARMM c41b2
#$ -cwd
##### please define your own job resources
# time in hh:mm:ss
#$ -l h_rt=00:30:00
 
#$ -l mem_free=500M
#$ -pe ompi* 4
### Nehalem???
#$ -l cputype="!(opteron2*|xeon54*|xeon53*)"
 
#$ -N jobname
#$ -e jobname_err.out
#$ -o jobname_stdout.out
#$ -j n
#$ -m n
##########
 
 
module unload ompi-gcc-1.5.5
module load intel/2017.2 ompi-intel-2.1.1
export PATH=/net/work/kraus/mroginski/charmm/c41b2/exec/em64t_M:$PATH
 
# only stdout captured/redirected
# mpirun charmm -i input.inp -o output.out
 
# both stdout and stderr redirected
mpirun -n $NTASKS charmm -i input.inp > output.out