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lammps/src/USER-INTEL/TEST/run_benchmarks.sh
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run_benchmarks.sh
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#!/bin/bash
#########################################################################
# Adjust settings below for your system
#########################################################################
# --------------------- MPI Launch Command
export MPI="mpirun"
#export MPI="numactl -p 1 mpirun" # -- Systems w/ MCDRAM in flat mode
# ------------- Name and location of the LAMMPS binary
export LMP_BIN=../../lmp_intel_cpu_intelmpi
#export LMP_BIN=../../lmp_knl
# ------------- Directory containing the LAMMPS installation
export LMP_ROOT=../../../
# ------------- Number of physical cores (not HW threads)
export LMP_CORES=36 # -- For Intel Xeon E5-2697v4 SKU
#export LMP_CORES=68 # -- For Intel Xeon Phi x200 7250 SKU
# ------------- Number of HW threads to use in tests
export LMP_THREAD_LIST="2" # -- For 2 threads per core w/ HT enabled
#export LMP_THREAD_LIST="2 4" # -- For 2 threads per core w/ HT enabled
# ------------- MPI Tuning Parameters
#export I_MPI_SHM_LMT=shm # -- Uncomment for Xeon Phi x200 series
# ------------- Library locations for build
#source /opt/intel/parallel_studio_xe_2017.2.050/psxevars.sh
#########################################################################
# End settings for your system
#########################################################################
export WORKLOADS="lj rhodo rhodo_lrt lc sw water eam"
export LMP_ARGS="-pk intel 0 -sf intel -screen none -v d 1"
export RLMP_ARGS="-pk intel 0 lrt yes -sf intel -screen none -v d 1"
export LOG_DIR_HEADER=`echo $LMP_BIN | sed 's/\.\.\///g' | sed 's/\.\///g'`
export LOG_DIR_HOST=`hostname`
export DATE_STRING=`date +%s`
export LOG_DIR=$LOG_DIR_HOST"_"$LOG_DIR_HEADER"_"$DATE_STRING
mkdir $LOG_DIR
export I_MPI_PIN_DOMAIN=core
export I_MPI_FABRICS=shm
export KMP_BLOCKTIME=0
echo -n "Creating restart file...."
$MPI -np $LMP_CORES $LMP_BIN -in in.lc_generate_restart -log none $LMP_ARGS
echo "Done."
for threads in $LMP_THREAD_LIST
do
export OMP_NUM_THREADS=$threads
for workload in $WORKLOADS
do
export LOGFILE=$LOG_DIR/$workload.$LMP_CORES"c"$threads"t".log
echo "Running $LOGFILE"
cmd="$MPI -np $LMP_CORES $LMP_BIN -in in.intel.$workload -log $LOGFILE $LMP_ARGS";
rthreads=$threads
unset KMP_AFFINITY
$cmd
# - For benchmarks with PPPM, also try LRT mode
if [ $workload = "rhodo" ]; then
export LOGFILE=$LOG_DIR/$workload"_lrt".$LMP_CORES"c"$threads"t".log
cmd="$MPI -np $LMP_CORES $LMP_BIN -in in.intel.$workload -log $LOGFILE $RLMP_ARGS";
rthreads=$((threads-1))
export KMP_AFFINITY=none
export OMP_NUM_THREADS=$rthreads
echo " $cmd" >> $LOG_DIR/commands.info
$cmd
fi
done
done
# Performance reported by LAMMPS (Timesteps/second ignoring warm-up run)
grep Perf $LOG_DIR/*.log | awk 'BEGIN{n=1}n%2==0{print $0}{n++}' | sed 's/\/day//g' | sed 's/steps\/s/steps_s/g' | sed 's/hours\/ns//g' | sed 's/.*\///g' | sed 's/\.log:Performance://g' | awk '{c=NF-1; print $1,$c}'
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