====== CHARMM c41b2 serial (built with Intel compiler) ====== Launch this script shown below by typing: \\ qsub jobscript_charmm-c41b2.sh Remark: Might be that individual jobs crash with illegal CPU instructions on the computing node (will be probably fixed). \\


#!/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
### Nehalem???
#$ -l cputype="!(opteron2*|xeon54*|xeon53*)"

#$ -N jobname
#$ -e jobname_err.out
#$ -o jobname_stdout.out
#$ -j n
#$ -m n
##########


module load intel/2017.2
export PATH=/net/work/kraus/mroginski/charmm/c41b2/exec/em64t:$PATH

# only stdout captured/redirected
# charmm -i input.inp -o output.out

# both stdout and stderr redirected
charmm -i input.inp > output.out