Dear Amber_Users
Is it possible to run several jobs under one script (a single job submission), whereby the output from the first job is used as the input for the next job under the same script.
My run script is as follows:
******************************************************************
###These lines are for Moab
#MSUB -l nodes=4:ppn=8
#MSUB -l partition=ALL
#MSUB -l walltime=120:00:00
#MSUB -m be
#MSUB -V
#MSUB -o /export/home/kbisetty/scratch/amber/test/penny/meoh/amber.out
#MSUB -e /export/home/kbisetty/scratch/amber/test/penny/meoh/amber.err
#MSUB -d /export/home/kbisetty/scratch/amber/test/penny/meoh
#MSUB -mb
##### Running commands
nproc=`wc $PBS_NODEFILE | awk '{print $1}'`
mpirun -nolocal -np $nproc -machinefile $PBS_NODEFILE /export/home/nmonama/amber/bin/sander.MPI -O -i boxeq.in -c 1002.rst -p hiv.tipprmtop -o tmpmd3.out -r 1003.rst -x crd1000to6000ps -e en1000to6000ps
***************************************************************************
for example running:
/export/home/nmonama/amber/bin/sander.MPI -O -i boxeq.in -c 1003.rst -p hiv.tipprmtop -o tmpmd4.out -r 1004.rst -x crd6000to11000ps -e en6000to11000ps
Regards,
Nkwe
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Received on Thu Mar 25 2010 - 03:00:03 PDT
