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&
(executable=runamber_cvmfs.sh)
(jobname=amber-test)
(stdout=std.out)
(stderr=std.err)
(gmlog=gridlog_1)
(walltime=1h)
(memory=1000)
(disk=1000)
(cpount=8)
(inputfiles=
( "gbin" "gbin" )
( "md12.x" "md12.x" )
( "prmtop" "prmtop" )
)
(outputfiles=
   ( "output.tar" "output.tar" )
)

#!/bin/sh
echo "Hello Amber!"


#module load AMBER
#module load OpenMPI

#export PATH=${PATH}:/home/kmattila/amber/amber16/bin
#export PATH=${PATH}:/cvmfs/fgi.csc.fi/apps/el7/Amber/amber16/bin

module list

which sander.MPI

ls -l
env
srun sander.MPI -O -p prmtop -i gbin -c md12.x -o mdout.dhfr_serial
ls -l
tar cf output.tar ./*
echo "Bye Amber!"
exit

 

 

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