LAMMPS 22Jul2025 - CUDA
Webpage
Version
22Jul2025
Build Environment
- GCC 10.3.1 (gcc-toolset-10)
- Open MPI 4.1.8 (CUDA-aware)
- GSL 2.8
- OpenBLAS 0.3.29
- CUDA 12.8 Update 1
Files Required
- lammps-stable_22Jul2025.tar.gz
- (some files will be downloaded during building process.)
Build Procedure
#!/bin/sh
VERSION=2025-Jul22
NAME=lammps-stable_22Jul2025
INSTALL_PREFIX=/apl/lammps/${VERSION}-CUDABASEDIR=/home/users/${USER}/Software/LAMMPS/${VERSION}
LAMMPS_TARBALL=${BASEDIR}/${NAME}.tar.gzWORKDIR=/gwork/users/${USER}/lammps-cuda
LAMMPS_WORKDIR=${WORKDIR}/${NAME}FFMPEG_BIN=/apl/ffmpeg/6.1/bin/ffmpeg
VMD_MOLFILE_INC=/home/users/${USER}/Software/VMD/1.9.4/vmd-1.9.4a57/plugins/include
GSL_ROOT=/apl/gsl/2.8
GPU_ARCH=sm_80
PARALLEL=12#------------------------------------------------------------------
umask 0022
export LANG=C
ulimit -s unlimitedmodule -s purge
module -s load gcc-toolset/10
module -s load openmpi/4.1.8/gcc13-cuda12.8u1
module -s load gsl/2.8
module -s load openblas/0.3.29-lp64
module -s load cuda/12.8u1
PYTHONEXE=/usr/bin/python3.6m
PYTHONINC=/usr/include/python3.6mcd ${WORKDIR}
if [ -d ${NAME} ]; then
mv ${NAME} lammps_erase
rm -rf lammps_erase &
fitar zxf ${LAMMPS_TARBALL}
cd ${NAME}
# for FFT_SINGLE=on
sed -i -e '26i#include "force.h"' unittest/force-styles/test_fix_timestep.cpp
sed -i -e '29i#include "kspace.h"' unittest/force-styles/test_pair_style.cpp
# pass python exe path to MDI cmake
sed -i -e "59i\ -DPython_EXECUTABLE=${PYTHONEXE}" cmake/Modules/Packages/MDI.cmake
mkdir build && cd build# Disabled PKGs:
# ADIOS, VTK: noavail
# GUI: manually disabled
# KIM: to avoid dependence to libkim-api.so.2
# INTEL: not necessary for gcc build
cmake ../cmake \
-DLAMMPS_MACHINE=rccs-cuda \
-DENABLE_TESTING=on \
-DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} \
-DCMAKE_C_COMPILER=mpicc \
-DCMAKE_CXX_COMPILER=mpicxx \
-DCMAKE_Fortran_COMPILER=mpif90 \
-DCMAKE_C_FLAGS_RELEASE="-O3 -DNDEBUG" \
-DCMAKE_CXX_FLAGS_RELEASE="-O3 -DNDEBUG" \
-DCMAKE_Fortran_FLAGS_RELEASE="-O3 -DNDEBUG" \
-DPython_EXECUTABLE=${PYTHONEXE} \
-DPython_INCLUDE_DIR=${PYTHONINC} \
-DGSL_ROOT_DIR=${GSL_ROOT} \
-DBUILD_SHARED_LIBS=on \
-DBUILD_TOOLS=on \
-DBUILD_MPI=on \
-DBUILD_OMP=on \
-DBUILD_LAMMPS_GUI=off \
-DBUILD_WHAM=off \
-DFFT=FFTW3 \
-DFFT_SINGLE=on \
-DFFT_FFTW_THREADS=on \
-DWITH_JPEG=on \
-DWITH_PNG=on \
-DWITH_GZIP=on \
-DWITH_FFMPEG=on \
-DFFMPEG_EXECUTABLE=${FFMPEG_BIN} \
-DPKG_ADIOS=off \
-DPKG_AMOEBA=off \
-DPKG_APIP=on \
-DPKG_ASPHERE=on \
-DPKG_ATC=on \
-DPKG_AWPMD=on \
-DPKG_BOCS=on \
-DPKG_BODY=on \
-DPKG_BPM=on \
-DPKG_BROWNIAN=on \
-DPKG_CG-DNA=on \
-DPKG_CG-SPICA=on \
-DPKG_CLASS2=on \
-DPKG_COLLOID=on \
-DPKG_COLVARS=on \
-DPKG_COMPRESS=on \
-DPKG_CORESHELL=on \
-DPKG_DIELECTRIC=on \
-DPKG_DIFFRACTION=on \
-DPKG_DIPOLE=on \
-DPKG_DPD-BASIC=on \
-DPKG_DPD-MESO=on \
-DPKG_DPD-REACT=on \
-DPKG_DPD-SMOOTH=on \
-DPKG_DRUDE=on \
-DPKG_EFF=on \
-DPKG_ELECTRODE=on \
-DPKG_EXTRA-COMMAND=on \
-DPKG_EXTRA-COMPUTE=on \
-DPKG_EXTRA-DUMP=on \
-DPKG_EXTRA-FIX=on \
-DPKG_EXTRA-MOLECULE=on \
-DPKG_EXTRA-PAIR=on \
-DPKG_FEP=on \
-DPKG_GPU=on \
-DGPU_API=cuda \
-DGPU_ARCH=${GPU_ARCH} \
-DPKG_GRANULAR=on \
-DPKG_H5MD=on \
-DPKG_INTEL=off \
-DPKG_INTERLAYER=on \
-DPKG_KIM=off \
-DDOWNLOAD_KIM=off \
-DPKG_KOKKOS=off \
-DPKG_KSPACE=on \
-DPKG_LATBOLTZ=on \
-DPKG_LEPTON=on \
-DPKG_MACHDYN=on \
-DDOWNLOAD_EIGEN3=on \
-DPKG_MANIFOLD=on \
-DPKG_MANYBODY=on \
-DPKG_MC=on \
-DPKG_MDI=on \
-DDOWNLOAD_MDI=on \
-DPKG_MEAM=on \
-DPKG_MESONT=on \
-DPKG_MGPT=on \
-DPKG_MISC=on \
-DPKG_ML-HDNNP=off \
-DDOWNLOAD_N2P2=off \
-DPKG_ML-IAP=off \
-DPKG_ML-PACE=on \
-DPKG_ML-POD=on \
-DPKG_ML-QUIP=on \
-DDOWNLOAD_QUIP=on \
-DPKG_ML-RANN=on \
-DPKG_ML-SNAP=on \
-DPKG_ML-UF3=on \
-DPKG_MOFFF=on \
-DPKG_MOLECULE=on \
-DPKG_MOLFILE=on \
-DMOLFILE_INCLUDE_DIR=${VMD_MOLFILE_INC} \
-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_RHEO=on \
-DPKG_RIGID=on \
-DPKG_SCAFACOS=on \
-DDOWNLOAD_SCAFACOS=on \
-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=on \
-DPKG_VTK=off \
-DPKG_YAFF=on \
-DBLA_VENDOR=OpenBLAS \
-DBLA_PREFER_PKGCONFIG=on \
-DCMAKE_BUILD_TYPE=Release
#make -j ${PARALLEL}
make VERBOSE=1 -j ${PARALLEL}export OMP_NUM_THREADS=2
#make test
make installcp -a ../examples ${INSTALL_PREFIX}
cd ${INSTALL_PREFIX}
for f in etc/profile.d/*; do
if [ -f $f ]; then
ln -s $f .
fi
done
cd lib64
if [ -f liblammps_rccs-cuda.so ]; then
ln -s liblammps_rccs-cuda.so liblammps.so
fi
if [ -f liblammps_rccs-cuda.so.0 ]; then
ln -s liblammps_rccs-cuda.so.0 liblammps.so.0
fi
Tests
Tests were performed on ccgpu (equipped with A30) using this script.
#!/bin/sh
VERSION=2025-Jul22
NAME=lammps-stable_22Jul2025
INSTALL_PREFIX=/apl/lammps/${VERSION}-CUDABASEDIR=/home/users/${USER}/Software/LAMMPS/${VERSION}
LAMMPS_TARBALL=${BASEDIR}/${NAME}.tar.gz
WORKDIR=/gwork/users/${USER}/lammps-cuda
LAMMPS_WORKDIR=${WORKDIR}/${NAME}GPU_ARCH=sm_80
FFMPEG_BIN=/apl/ffmpeg/6.1/bin/ffmpeg
VMD_MOLFILE_INC=/home/users/${USER}/Software/VMD/1.9.4/vmd-1.9.4a57/plugins/include
GSL_ROOT=/apl/gsl/2.8PARALLEL=12
#------------------------------------------------------------------
umask 0022
export LANG=C
ulimit -s unlimited
export OMP_NUM_THREADS=1
module -s purge
module -s load gcc-toolset/10
module -s load openmpi/4.1.8/gcc13-cuda12.8u1
module -s load gsl/2.8
module -s load openblas/0.3.29-lp64
module -s load cuda/12.8u1PYTHONEXE=/usr/bin/python3.6m
PYTHONINC=/usr/include/python3.6mcd ${WORKDIR}
cd ${NAME}
cd build
make test # need to do it separately...
Test Results
- 38 SimpleCommands failed.
- [ FATAL ] /gwork/.../gtest-port.cc:1155:: Only one stdout capturer can exist at a time.
- There were no errors other than this. However, many tests were skipped.
Installed packages
AMOEBA APIP ASPHERE ATC AWPMD BOCS BODY BPM BROWNIAN CG-DNA CG-SPICA CLASS2
COLLOID COLVARS COMPRESS CORESHELL DIELECTRIC DIFFRACTION DIPOLE DPD-BASIC
DPD-MESO DPD-REACT DPD-SMOOTH DRUDE EFF ELECTRODE EXTRA-COMMAND EXTRA-COMPUTE
EXTRA-DUMP EXTRA-FIX EXTRA-MOLECULE EXTRA-PAIR FEP GRANULAR H5MD INTERLAYER
KOKKOS KSPACE LATBOLTZ LEPTON MACHDYN MANIFOLD MANYBODY MC MDI MEAM MESONT
MGPT MISC ML-HDNNP ML-PACE ML-POD ML-QUIP ML-RANN ML-SNAP ML-UF3 MOFFF
MOLECULE MOLFILE NETCDF OPENMP OPT ORIENT PERI PHONON PLUGIN PLUMED POEMS PTM
PYTHON QEQ QMMM QTB REACTION REAXFF REPLICA RHEO RIGID SCAFACOS SHOCK SMTBQ
SPH SPIN SRD TALLY UEF VORONOI YAFF
Notes
- Except for GPU related points, it is basically the same as the GCC version.