lammps/src/USER-INTEL/TEST552da3c342d7lammm-master-deprecated
lammps/src/USER-INTEL/TEST
552da3c342d7lammm-master-deprecated
TEST
TEST
README
README
- Benchmarks #
- in.intel.lj - Atomic fluid (LJ Benchmark)
- in.intel.rhodo - Protein (Rhodopsin Benchmark)
- in.intel.lc - Liquid Crystal w/ Gay-Berne potential
- in.intel.sw - Silicon benchmark with Stillinger-Weber
- in.intel.tersoff - Silicon benchmark with Tersoff
- in.intel.water - Coarse-grain water benchmark using Stillinger-Weber # #################
- Expected Timesteps/second on E5-2697v3 with turbo on and HT enabled #
- in.intel.lj - 131.943
- in.intel.rhodo - 8.661
- in.intel.lc - 14.015
- in.intel.sw - 103.53
- in.intel.tersoff - 55.525
- in.intel.water - 44.079 # #################
- For Haswell and Broadwell architectures, depending on the compiler version,
- it may give better performance to compile for an AVX target (with -xAVX
- compiler option) instead of -xHost or -xCORE-AVX2 for some of the
- workloads due to inefficient code generation for gathers. Aside from
- Tersoff, this will not significantly impact performance because FMA
- sensitive routines will still use AVX2 (MKL and SVML detect the processor
- at runtime) #################
- The default benchmark timesteps will run between 30s and 1 minute with
- the Intel package. You can specify a multiplier for all of the benchmarks
- to increase or decrease the runtime. Example commandline arguments: #
- -v m 2 # Run for twice as long
- -v m 0.5 # Run for half as long #################
# Example for running benchmarks:
Number of physical cores per node not including hyperthreads
export LMP_CORES=28
- If hyperthreading is enabled, number of hyperthreads to use per core
- (2 for Xeon; 2 or 4 for Xeon Phi)
export OMP_NUM_THREADS=2
Name of the LAMMPS binary
export LMP_BIN=../../lmp_intel_cpu
LAMMPS root directory
export LMP_ROOT=../../../
source /opt/intel/parallel_studio_xe_2016.2.062/psxevars.sh export I_MPI_PIN_DOMAIN=core export I_MPI_FABRICS=shm # For single node
Generate the restart file for use with liquid crystal benchmark
mpirun -np $LMP_CORES $LMP_BIN -in in.lc_generate_restart -log none
Benchmark to run
export bench=in.intel.lj
- To run without a optimization package #################
mpirun -np $LMP_CORES $LMP_BIN -in $bench -log none
- To run with USER-OMP package #################
mpirun -np $LMP_CORES $LMP_BIN -in $bench -log none -pk omp 0 -sf omp
- To run with USER-INTEL package and no coprocessor #################
mpirun -np $LMP_CORES $LMP_BIN -in $bench -log none -pk intel 0 -sf intel
- To run with USER-INTEL and automatic load balancing to 1 coprocessor #################
mpirun -np $LMP_CORES $LMP_BIN -in $bench -log none -pk intel 1 -sf intel
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