mirror of https://github.com/QMCPACK/qmcpack.git
27 lines
543 B
Bash
27 lines
543 B
Bash
#!/bin/bash
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#COBALT -q default
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#COBALT -A PSFMat
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#COBALT -n 1
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#COBALT -t 60
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#COBALT -O qmc-gpu
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. /soft/environment/softenv-1.6.2/etc/softenv-aliases.sh
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resoft ~/.soft.cooley.cuda
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NODES=`cat $COBALT_NODEFILE | wc -l`
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# for mvapich2
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export OMP_NUM_THREADS=6
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export MV2_ENABLE_AFFINITY=0
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PROCS_PERNODE=2
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PROCS=$((NODES * PROCS_PERNODE))
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SupercellSize=XX
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file_prefix=NiO-fcc-S$SupercellSize-dmc
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exe=~/opt/qmcpack/build_gpu_real/bin/qmcpack
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mpirun -f $COBALT_NODEFILE -np $PROCS -ppn $PROCS_PERNODE $exe $file_prefix.xml > $file_prefix.out
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