DL_poly

DL_poly_3.07 and DL_poly_3.09 (Blue Gene/P)

#@ job_type = bluegene
#@ bg_size = 64
#@ class = BGP
#@ input = /dev/null
#@ output = dlpoly.$(jobid).out
#@ error = dlpoly.$(jobid).err
#@ wall_clock_limit = 12:00:00
#@ resources = ConsumableCpus(1)
#@ node_usage = shared
#@ cluster_list = BGP
#@ notification = complete
#@ queue
/bgsys/drivers/ppcfloor/bin/mpirun -np 32 -mode VN -cwd /CHPC/work/username/test -exe /CHPC/usr/local/BGP/dlpoly/DLPOLY-3.07.Y OR /CHPC/usr/local/BGP/dlpoly/DLPOLY-3.09.Y

DL_poly_3.09 (Sun Microsystems)

###These lines are for Moab
#MSUB -l nodes=5:ppn=8
#MSUB -l partition=nehalem|harpertown
#MSUB -l walltime=168:00:00
#MSUB -m be
#MSUB -V
#MSUB -o /lustre/SCRATCH2/users/username/work/stdout.out
#MSUB -e /lustre/SCRATCH2/users/username/work/stderr.err
#MSUB -d /lustre/SCRATCH2/users/username/work
#MSUB -mb
#MSUB -M This email address is being protected from spambots. You need JavaScript enabled to view it.
##### Running commands
exe=/opt/gridware/dlpoly/DLPOLY_3.09.Y
nproc=`cat $PBS_NODEFILE | wc -l`
mpirun -np $nproc $exe

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