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#!/bin/bash
# @ job_type = bluegene
# @ requirements = (Machine == "$(host)")
# @ class = medium
# @ job_name = $(user).$(host)
# @ comment = "LoadLeveler llrun script"
# @ error = $(job_name).$(jobid).err
# @ output = $(job_name).$(jobid).out
# @ wall_clock_limit = 00:30:00
# @ notification = always
# @ notify_user =
# @ bg_connection = prefer_torus
# @ bg_size = 32
# @ queue
dir=/gpfs/fs2/frontend-13/$USER
home=$dir
prog=${home}/gpaw/build/bin.linux-ppc64-2.5/gpaw-python
#prog=/bgsys/drivers/ppcfloor/gnu-linux/bin/python
args="${home}/gpaw/test/CH4.py --sl_diagonalize=2,2,2"
ldpath="${ldpath}:/bgsys/opt/ibmcmp/lib/bg"
ldpath="${ldpath}:/bgsys/drivers/ppcfloor/gnu-linux/powerpc-bgp-linux/lib"
ldpath="${ldpath}:/bgsys/drivers/ppcfloor/gnu-linux/lib"
pythonpath=":${home}/Numeric-24.2-1/bgsys/drivers/ppcfloor/gnu-linux/lib/python2.5/site-packages/Numeric"
pythonpath="${pythonpath}:${home}/numpy-1.0.4-1.optimized/bgsys/drivers/ppcfloor/gnu-linux/lib/python2.5/site-packages"
pythonpath="${pythonpath}:${home}/gpaw"
pythonpath="${pythonpath}:${home}/ase3k:"
export LD_LIBRARY_PATH=\"$ldpath\"
export PYTHONPATH=\"$pythonpath\"
export GPAW_SETUP_PATH="${home}/gpaw-setups-0.4.2039"
export OMP_NUM_THREADS=1
mpirun=/bgsys/drivers/ppcfloor/bin/mpirun
runargs="-np 32"
runargs="$runargs -cwd $PWD"
runargs="$runargs -exp_env LD_LIBRARY_PATH -exp_env PYTHONPATH -exp_env GPAW_SETUP_PATH -exp_env OMP_NUM_THREADS"
runargs="$runargs -mode SMP"
runargs="$runargs -verbose 1"
echo "Hello. This is `hostname` at `date` `pwd`"
echo "$mpirun $runargs $prog $args"
/usr/bin/time $mpirun $runargs $prog $args
echo "Program completed at `date` with exit code $?."
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