LAMMPS 29Sep21 with GPU support
Webpagehttps://www.lammps.org

Version29Sep21

Build EnvironmentIntel Parallel Studio XE 2018 update 4
gcc 7.3.1 (devtoolset-7)
CUDA 11.1 Update 1
cmake 3.16.3

Files Required
lammps-stable_29Sep2021.tar.gz(some of files are obtained during the installation procedure)

Build Procedure#!/bin/sh
VERSION=29Sep21
NAME=lammps-stable_29Sep2021
INSTALL_PREFIX=/local/apl/lx/lammps${VERSION}-CUDA
BASEDIR=/home/users/${USER}/Software/LAMMPS/${VERSION}LAMMPS_TARBALL=${BASEDIR}/${NAME}.tar.gz
WORKDIR=/work/users/${USER}LAMMPS_WORKDIR=${WORKDIR}/${NAME}
GPU_ARCH=sm_60
VMD_MOLFILE_INC=/local/apl/lx/vmd193/lib/plugins/include
PARALLEL=12#-----------------------------------------------------------------umask 0022
export LANG=C
module purge
module load scl/devtoolset-7
module load intel_parallelstudio/2018update4
module load cuda/11.1
module load cmake/3.16.3
export CC=mpiicc
export CXX=mpiicpc
export FC=mpiifort
export MPICC=mpiicc
export MPICXX=mpiicpc
export MPIFC=mpiifort
export PYTHON_EXECUTABLE=/usr/bin/python3
cd ${WORKDIR}
if [ -d ${NAME} ]; thenmv ${NAME} lammps_erase
rm -rf lammps_erase &fi

tar zxf ${LAMMPS_TARBALL}
cd ${NAME}
mkdir build && cd build# Disabled PKGs:# ADIOS, MDI, VTK: noavail# MSCG: gsl too old# MESSAGE: ZeroMQ support not enabled# QUIP: failed to build# ML-HDNNP: failed to build# KIM: CDDL is imcompatible with GPL# KOKKOS: disabled (due to CUDA-aware MPI requirement)
cmake ../cmake \-DLAMMPS_MACHINE=rccs-cuda \-DENABLE_TESTING=on \-DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} \-DCMAKE_C_COMPILER=mpiicc \-DCMAKE_CXX_COMPILER=mpiicpc \-DCMAKE_Fortran_COMPILER=mpiifort \-DCMAKE_MPI_C_COMPILER=mpiicc \-DCMAKE_MPI_CXX_COMPILER=mpiicpc \-DCMAKE_MPI_Fortran_COMPILER=mpiifort \-DCMAKE_CXX_FLAGS_DEBUG="-Wall -Wextra -g" \-DCMAKE_CXX_FLAGS_RELWITHDEBINFO="-Wall -Wextra -g -O2 -DNDEBUG" \-DCMAKE_CXX_FLAGS_RELEASE="-O3 -DNDEBUG" \-DCMAKE_Fortran_FLAGS_DEBUG="-Wall -Wextra -g" \-DCMAKE_Fortran_FLAGS_RELWITHDEBINFO="-Wall -Wextra -g -O2 -DNDEBUG" \-DCMAKE_Fortran_FLAGS_RELEASE="-O3 -DNDEBUG" \-DCMAKE_C_FLAGS_DEBUG="-Wall -Wextra -g" \-DCMAKE_C_FLAGS_RELWITHDEBINFO="-Wall -Wextra -g -O2 -DNDEBUG" \-DCMAKE_C_FLAGS_RELEASE="-O3 -DNDEBUG" \-DBUILD_SHARED_LIBS=on \-DBUILD_TOOLS=on \-DBUILD_MPI=on \-DBUILD_OMP=on \-DFFT=MKL \-DFFT_SINGLE=on \-DFFT_MKL_THREADS=on \-DWITH_JPEG=yes \-DWITH_PNG=yes \-DWITH_FFMPEG=yes \-DFFMPEG_EXECUTABLE=/local/apl/lx/ffmpeg-4.4/bin/ffmpeg \-DWITH_GZIP=yes \-DPKG_ASPHERE=on \-DPKG_ATC=on \-DPKG_AWPMD=on \-DPKG_BOCS=on \-DPKG_BODY=on \-DPKG_BROWNIAN=on \-DPKG_CG-DNA=on \-DPKG_CG-SDK=on \-DPKG_CLASS2=on \-DPKG_COLLOID=on \-DPKG_COLVARS=on \-DPKG_COMPRESS=on \-DPKG_CORESHELL=on \-DPKG_DIELECTRIC=on \-DPKG_DIFFRACTION=on \-DPKG_DIPOLE=on \-DPKG_DPD-BASIC=on \-DPKG_DPD-MESO=on \-DPKG_DPD-REACT=on \-DPKG_DPD-SMOOTH=on \-DPKG_DRUDE=on \-DPKG_EFF=on \-DPKG_EXTRA-COMPUTE=on \-DPKG_EXTRA-DUMP=on \-DPKG_EXTRA-FIX=on \-DPKG_EXTRA-MOLECULE=on \-DPKG_EXTRA-PAIR=on \-DPKG_FEP=on \-DPKG_GPU=on \-DGPU_API=cuda \-DGPU_ARCH=sm_60 \-DPKG_GRANULAR=on \-DPKG_H5MD=on \-DPKG_INTEL=on \-DPKG_INTERLAYER=on \-DPKG_KIM=off \-DDOWNLOAD_KIM=no \-DPKG_KOKKOS=off \-DPKG_KSPACE=on \-DPKG_LATBOLTZ=on \-DPKG_LATTE=on \-DDOWNLOAD_LATTE=on \-DPKG_MACHDYN=on \-DDOWNLOAD_EIGEN3=on \-DPKG_MANIFOLD=on \-DPKG_MANYBODY=on \-DPKG_MC=on \-DPKG_MDI=off \-DPKG_MEAM=on \-DPKG_MESONT=on \-DPKG_MESSAGE=on \-DPKG_MGPT=on \-DPKG_MISC=on \-DPKG_ML-HDNNP=off \-DDOWNLOAD_N2P2=no \-DPKG_ML-IAP=on \-DPKG_ML-PACE=on \-DPKG_ML-QUIP=off \-DDOWNLOAD_QUIP=no \-DPKG_ML-RANN=on \-DPKG_ML-SNAP=on \-DPKG_MOFFF=on \-DPKG_MOLECULE=on \-DPKG_MOLFILE=on \-DMOLFILE_INCLUDE_DIR=${VMD_MOLFILE_INC} \-DPKG_MPIIO=on \-DPKG_MSCG=off \-DPKG_NETCDF=on \-DPKG_OPENMP=on \-DPKG_OPT=on \-DPKG_ORIENT=on \-DPKG_PERI=on \-DPKG_PHONON=on \-DPKG_PLUGIN=on \-DPKG_PLUMED=on \-DDOWNLOAD_PLUMED=on \-DPKG_POEMS=on \-DPKG_PTM=on \-DPKG_PYTHON=on \-DPKG_QEQ=on \-DPKG_QMMM=on \-DPKG_QTB=on \-DPKG_REACTION=on \-DPKG_REAXFF=on \-DPKG_REPLICA=on \-DPKG_RIGID=on \-DPKG_SCAFACOS=on \-DDOWNLOAD_SCAFACOS=yes \-DPKG_SHOCK=on \-DPKG_SMTBQ=on \-DPKG_SPH=on \-DPKG_SPIN=on \-DPKG_SRD=on \-DPKG_TALLY=on \-DPKG_UEF=on \-DPKG_VORONOI=on \-DDOWNLOAD_VORO=yes \-DPKG_VTK=off \-DPKG_YAFF=on \-DBLAS_LIBRARIES="-mkl" \-DCMAKE_BUILD_TYPE=Release#make -j ${PARALLEL}
make VERBOSE=1 -j ${PARALLEL}
make test # will put error...
make install
cp -a ../examples ${INSTALL_PREFIX}
cd ${INSTALL_PREFIX}
for f in etc/profile.d/*; doln -s $f .
done
cd lib64
if [ -f liblammps_rccs-cuda.so ]; thenln -s liblammps_rccs-cuda.so liblammps.sofi
if [ -f liblammps_rccs-cuda.so.0 ]; thenln -s liblammps_rccs-cuda.so.0 liblammps.so.0
fi

PackagesenabledASPHERE ATC AWPMD BOCS BODY BROWNIAN CG-DNA CG-SDK CLASS2 COLLOID COLVARSCOMPRESS CORESHELL DIELECTRIC DIFFRACTION DIPOLE DPD-BASIC DPD-MESODPD-REACT DPD-SMOOTH DRUDE EFF EXTRA-COMPUTE EXTRA-DUMP EXTRA-FIXEXTRA-MOLECULE EXTRA-PAIR FEP GPU GRANULAR H5MD INTEL INTERLAYER KSPACELATBOLTZ LATTE MACHDYN MANIFOLD MANYBODY MC MEAM MESONT MESSAGE MGPT MISCML-IAP ML-PACE ML-RANN ML-SNAP MOFFF MOLECULE MOLFILE MPIIO NETCDF OPENMPOPT ORIENT PERI PHONON PLUGIN PLUMED POEMS PTM PYTHON QEQ QMMM QTB REACTIONREAXFF REPLICA RIGID SCAFACOS SHOCK SMTBQ SPH SPIN SRD TALLY UEF VORONOIYAFFdisabled
ADIOS, MDI, VTK: skipped
MSCG: system gsl is too old
MESSAGE: (ZeroMQ support is not active)
QUIP: failed to auto-build
ML-HDNNP: failed to auto-build
KIM: license issue; CDDL is not compatible with GPL
it is possible to build KIM-enabled one. But you may need to manually copy library (libkim-api) to theinstallation directory.
KOKKOS: CUDA-aware MPI is required for GPU; skippedTestsTest log can be found at /local/apl/lx/lammps29Sep21-CUDA/Testing directory.
Please see CPU version page for details (results are the same).