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gromacs_mpi.sh
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#!/bin/bash
OUT_DIR=$1
if [ -z "$OUT_DIR" ]; then
OUT_DIR=".."
fi
OUT_FILE=${OUT_DIR}/gromacs_mpi_mi100.txt
# Support execution from outside root dir
_CWD="$( cd "$( dirname "${BASH_SOURCE[0]}" )" >/dev/null 2>&1 && pwd)"
cd $_CWD
cd adh_dodec/
tar zxf adh_dodec.tar.gz
# 1GPU
echo "benchmark,adh_dodec,gpus_1,rank_1,thread_64" | tee -a ${OUT_FILE}
mpirun --allow-run-as-root -np 1 gmx_mpi mdrun -pin on -nsteps 100000 -resetstep 90000 -ntomp 64 -noconfout -nb gpu -bonded gpu -pme gpu -v -gpu_id 0 -s topol.tpr 2>&1 | tee -a ${OUT_FILE}
# 2GPUs
echo "benchmark,adh_dodec,gpus_2,rank_4,thread_20" | tee -a ${OUT_FILE}
mpirun --allow-run-as-root -np 4 gmx_mpi mdrun -pin on -nsteps 100000 -resetstep 90000 -ntomp 20 -noconfout -nb gpu -bonded gpu -pme gpu -npme 1 -v -gpu_id 01 -s topol.tpr 2>&1 | tee -a ${OUT_FILE}
# 4GPUs
echo "benchmark,adh_dodec,gpus_4,rank_8,thread_6" | tee -a ${OUT_FILE}
mpirun --allow-run-as-root -np 8 gmx_mpi mdrun -pin on -nsteps 100000 -resetstep 90000 -ntomp 6 -noconfout -nb gpu -bonded gpu -pme gpu -npme 1 -v -gpu_id 0123 -s topol.tpr 2>&1 | tee -a ${OUT_FILE}
# 8GPUs
echo "benchmark,adh_dodec,gpus_8,rank_8,thread_6" | tee -a ${OUT_FILE}
mpirun --allow-run-as-root -np 8 gmx_mpi mdrun -pin on -nsteps 100000 -resetstep 90000 -ntomp 6 -noconfout -nb gpu -bonded gpu -pme gpu -npme 1 -v -gpu_id 01234567 -s topol.tpr 2>&1 | tee -a ${OUT_FILE}
cd ..
cd stmv/
tar zxf stmv.tar.gz
# 1GPU
echo "benchmark,stmv,gpus_1,rank_1,thread_64" | tee -a ${OUT_FILE}
mpirun --allow-run-as-root -np 1 gmx_mpi mdrun -pin on -nsteps 100000 -resetstep 90000 -ntomp 64 -noconfout -nb gpu -bonded gpu -pme gpu -v -nstlist 400 -gpu_id 0 -s topol.tpr 2>&1 | tee -a ${OUT_FILE}
# 2GPUs
echo "benchmark,stmv,gpus_2,rank_4,thread_20" | tee -a ${OUT_FILE}
mpirun --allow-run-as-root -np 4 gmx_mpi mdrun -pin on -nsteps 100000 -resetstep 90000 -ntomp 20 -noconfout -nb gpu -bonded gpu -pme gpu -npme 1 -v -gpu_id 01 -s topol.tpr 2>&1 | tee -a ${OUT_FILE}
# 4GPUs
echo "benchmark,stmv,gpus_4,rank_8,thread_8" | tee -a ${OUT_FILE}
mpirun --allow-run-as-root -np 8 gmx_mpi mdrun -pin on -nsteps 100000 -resetstep 90000 -ntomp 8 -noconfout -nb gpu -bonded gpu -pme gpu -npme 1 -v -gpu_id 0123 -s topol.tpr 2>&1 | tee -a ${OUT_FILE}
# 8GPUs
echo "benchmark,stmv,gpus_8,rank_8,thread_8" | tee -a ${OUT_FILE}
mpirun --allow-run-as-root -np 8 gmx_mpi mdrun -pin on -nsteps 100000 -resetstep 90000 -ntomp 8 -noconfout -nb gpu -bonded gpu -pme gpu -npme 1 -v -gpu_id 01234567 -s topol.tpr 2>&1 | tee -a ${OUT_FILE}
cd ..
cd cellulose_nve/
tar zxf cellulose_nve.tar.gz
# 1GPU
echo "benchmark,cellulose,gpus_1,rank_1,thread_64" | tee -a ${OUT_FILE}
mpirun --allow-run-as-root -np 1 gmx_mpi mdrun -pin on -nsteps 100000 -resetstep 90000 -ntomp 64 -noconfout -nb gpu -bonded gpu -pme gpu -v -gpu_id 0 -s topol.tpr 2>&1 | tee -a ${OUT_FILE}
# 2GPUs
echo "benchmark,cellulose,gpus_2,rank_4,thread_20" | tee -a ${OUT_FILE}
mpirun --allow-run-as-root -np 4 gmx_mpi mdrun -pin on -nsteps 100000 -resetstep 90000 -ntomp 20 -noconfout -nb gpu -bonded gpu -pme gpu -npme 1 -v -gpu_id 01 -s topol.tpr 2>&1 | tee -a ${OUT_FILE}
# 4GPUs
echo "benchmark,cellulose,gpus_4,rank_8,thread_6" | tee -a ${OUT_FILE}
mpirun --allow-run-as-root -np 8 gmx_mpi mdrun -pin on -nsteps 100000 -resetstep 90000 -ntomp 6 -noconfout -nb gpu -bonded gpu -pme gpu -npme 1 -v -gpu_id 0123 -s topol.tpr 2>&1 | tee -a ${OUT_FILE}
# 8GPUs
echo "benchmark,cellulose,gpus_8,rank_8,thread_8" | tee -a ${OUT_FILE}
mpirun --allow-run-as-root -np 8 gmx_mpi mdrun -pin on -nsteps 100000 -resetstep 90000 -ntomp 8 -noconfout -nb gpu -bonded gpu -pme gpu -npme 1 -v -gpu_id 01234567 -s topol.tpr 2>&1 | tee -a ${OUT_FILE}