AMBER Archive (2006)

Subject: AMBER: PBS script for lemieux

From: Stern, Julie (jvstern_at_bnl.gov)
Date: Sun May 14 2006 - 18:09:30 CDT


Hello,
   I'm having trouble getting a pbs script to work for lemieux. Below are the
errors and the script. Can anyone offer any suggestions or share a working
PBS script? Is it possible it doesn't know which fortran to point to - they
were all in my path?
   Thanks for any help or suggestions.

inside directory
forrtl: severe (174): SIGSEGV, segmentation fault occurred
forrtl: severe (174): SIGSEGV, segmentation fault occurred

% more run.pbs
#!/bin/csh
#PBS -N nos
#PBS -l walltime=12:00:00
#PBS -l rmsnodes=16:64
#PBS -j oe

cd /usr/users/0/jvstern/test
echo inside directory

prun -N ${RMS_NODES} -n ${RMS_PROCS} $AMBERHOME/exe/sander -O -i minimise.mdin -o minimise.mdout -p testmol.prmtop -c testmol.inpcrd -r minimise.rst

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu