mirror of https://github.com/QMCPACK/qmcpack.git
53 lines
1.2 KiB
Bash
53 lines
1.2 KiB
Bash
#!/bin/bash
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##PBS -q core32q
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##PBS -l mppwidth=32
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#PBS -l nodes=32:ppn=32
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#PBS -l walltime=0:30:00
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#PBS -N j128
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#PBS -e qmcpack.err
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#PBS -o qmcpack.out
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#PBS -V
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cd $PBS_O_WORKDIR
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#set to use default group that includes PAPI_FP_OPS
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export PAT_RT_HWPC=0
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#set to see where MPI tasks were placed
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export MPICH_CPUMASK_DISPLAY=1
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cd $PBS_O_WORKDIR
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export HUGETLB_MORECORE=yes
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export OMP_NUM_THREADS=8
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export MPICH_RANK_REORDER_DISPLAY=1
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export COUNTER1=GET_TIME_OF_DAY
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export MPICH_PTL_SEND_CREDITS=-1
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export MPICH_MAX_SHORT_MSG_SIZE=1024
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export MPICH_PTL_UNEX_EVENTS=800000
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export MPICH_UNEX_BUFFER_SIZE=16M
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export MPI_MSGS_PER_PROC=32768
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let NP=128
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let NPPNODE=4
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#export qmcexe=/u/sciteam/jnkim/build/qmcpack-dev/bin/qmcapp
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export twalkers=8
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export VMCBLOCKS=$twalkers
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export VMCWALKERS=1
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let SAMPLES=$NP*$OMP_NUM_THREADS*$VMCBLOCKS
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export qmcexe=/u/sciteam/jnkim/build/qmcpack-dev-cpu/bin/qmcapp
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#export title=jyc.cpu.nofma.gr4x4x1.p${NP}x${OMP_NUM_THREADS}.w${twalkers}
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#export qmcexe=/u/sciteam/jnkim/build/qmcpack-prec/bin/qmcapp
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cat qmc.xml\
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| sed s/TITLE/bench/ \
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| sed s/VMCBLOCKS/$VMCBLOCKS/ \
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| sed s/VMCWALKERS/$VMCWALKERS/ \
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| sed s/DMCSAMPLES/$SAMPLES/ \
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> input.xml
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aprun -n ${NP} -N ${NPPNODE} -d ${OMP_NUM_THREADS} ${qmcexe} input.xml &> qmc.log
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