2. Benchmarks #
3. in.intel.lj - Atomic fluid (LJ Benchmark)
4. in.intel.rhodo - Protein (Rhodopsin Benchmark)
5. in.intel.lc - Liquid Crystal w/ Gay-Berne potential
6. in.intel.sw - Silicon benchmark with Stillinger-Weber
7. in.intel.tersoff - Silicon benchmark with Tersoff
8. in.intel.water - Coarse-grain water benchmark using Stillinger-Weber # #################

2. Expected Timesteps/second on E5-2697v3 with turbo on and HT enabled #
3. in.intel.lj - 131.943
4. in.intel.rhodo - 8.661
5. in.intel.lc - 14.015
6. in.intel.sw - 103.53
7. in.intel.tersoff - 55.525
8. in.intel.water - 44.079 # #################

2. For Haswell and Broadwell architectures, depending on the compiler version,
3. it may give better performance to compile for an AVX target (with -xAVX
4. compiler option) instead of -xHost or -xCORE-AVX2 for some of the
5. workloads due to inefficient code generation for gathers. Aside from
6. Tersoff, this will not significantly impact performance because FMA
7. sensitive routines will still use AVX2 (MKL and SVML detect the processor
8. at runtime) #################

2. The default benchmark timesteps will run between 30s and 1 minute with
3. the Intel package. You can specify a multiplier for all of the benchmarks
4. to increase or decrease the runtime. Example commandline arguments: #
5. -v m 2 # Run for twice as long
6. -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

1. If hyperthreading is enabled, number of hyperthreads to use per core
2. (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

2. To run without a optimization package #################

mpirun -np $LMP_CORES $LMP_BIN -in $bench -log none

2. To run with USER-OMP package #################

mpirun -np $LMP_CORES $LMP_BIN -in $bench -log none -pk omp 0 -sf omp

2. To run with USER-INTEL package and no coprocessor #################

mpirun -np $LMP_CORES $LMP_BIN -in $bench -log none -pk intel 0 -sf intel

2. 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