Launch this script shown below by typing:
qsub jobscript_charmm-c41b2.sh
<html>
Remark: Might be that individual jobs crash with illegal CPU instructions on the computing node (will be probably fixed).
</html>
#!/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
date of revision: 02-14-2020 © kraus