#/bin/sh # # This is a PBS script to run parallel XPLOR-NIH jobs on Biowulf # CDS - 11/15/03 # # submit this script using # qsub -l nodes=# xplor.pbs # # # PBS stuff # #PBS -N xplor-nih #PBS -S /bin/sh #PBS -m be #PBS -k oe # # uncomment and edit if you wish to run in a directory different than # your home dir. # #cd /data/schwitrs # # uncomment if the script is a python script # #INTERP=-py # # uncomment if the script is a tcl script (use this for MARVIN) # #INTERP=-tcl # # name of XPLOR script # XPLOR_SCRIPT=test.inp # # name of output file (output will appear in script.out.#) # where # is 0-(num processors) # LOGFILE=script.out # #location of xplor # XPLOR=/data/schwitrs/xplor/bin/xplor # #list of nodes on which to run: # this to run two jobs on each node. Do not change this. # XPLOR_MACHINES=xplor_machines.$PBS_JOBCOOKIE cat $PBS_NODEFILE $PBS_NODEFILE > $XPLOR_MACHINES # # On Biowulf, one uses rsh to log in to a remote node. If your cluster uses # ssh, comment out the following two lines. # XPLOR_RSH="rsh -n" export XPLOR_RSH # # run xplor # $XPLOR $INTERP -parallel -o $LOGFILE -machines $XPLOR_MACHINES \ $XPLOR_SCRIPT # # clean up # rm $XPLOR_MACHINES