Arkansas High Performace Computing Center [hpcwiki]

For a reference Intel compilation, see /scrfs/apps/lammps/lammps-16Mar18/src/lmppinnacle-threaded''. Lammps modules are <code> /scrfs/apps/lammps/lammps-16Mar18/src$ make ps | grep “YES:” Installed YES: package CLASS2 Installed YES: package KSPACE Installed YES: package MANYBODY Installed YES: package MOLECULE Installed YES: package USER-FEP Installed YES: package USER-INTEL Installed YES: package USER-MESO Installed YES: package USER-MISC Installed YES: package USER-MOLFILE Installed YES: package USER-REAXC Installed YES: package USER-SMD </code> Makefile is a slight modification of the Lammps-included Makefile.knl. This is compiled on Trestles to be upwards compatible with all systems. For the Phis you would want to include the MIC-AVX512 from the original. <code> /scrfs/apps/lammps/lammps-16Mar18/src/MAKE/OPTIONS$ diff Makefile.knl Makefile.pinnacle-threaded 10c10 < OPTFLAGS = -xMIC-AVX512 -O2 -fp-model fast=2 -no-prec-div -qoverride-limits — > OPTFLAGS = -xHOST -axsse4.2,AVX,CORE-AVX512 -O2 -fp-model fast=2 -no-prec-div -qoverride-limits 12c12,13 < -DLMPINTELUSELRT -DLMPUSEMKLRNG $(OPTFLAGS) — > -DLMPINTELUSELRT -DLMPUSEMKLRNG $(OPTFLAGS) \ > -I/scrfs/apps/intel/parallelstudioxe2019update4/compilersandlibraries2019.5.281/linux/tbb/include 18c19 < LIB = -ltbbmalloc — > LIB = -L$(MKLROOT)/lib/intel64/ -lmkllapack95lp64 -lmklintellp64 -lmklsequential -lmklcore -ltbbmalloc 33c34 < LMPINC = -DLAMMPSGZIP -DLAMMPSJPEG — > LMPINC = -DLAMMPSGZIP -DLAMMPSMEMALIGN=64 -DLAMMPSJPEG 119c120 < cc -O -o $@ $< — > icc -O -o $@ $< </code> Best known run configuration on all (non-Phi) systems is with MPI threads=physical cores/2 like so for single Pinnacle 32-core: <code> module load intel/19.0.5 impi/19.0.5 mkl/19.0.5 mpirun -np 16 -genv OMPNUMTHREADS=2 /scrfs/apps/lammps/lammps-16Mar18/src/lmp_pinnacle-threaded -pk intel 0 omp 2 -sf intel <in.dpd >out </code> Benchmarks across systems for one node are <code> Razor 16 core, np=8 1:56 Trestles 32 core, np=16 2:02 Pinnacle 32 core, np=16 0:46 </code>