LAMMPS 22Jul2025 Update 5
Webpage
Version
22Jul2025 Update 5
Build Environment
- GCC 10.3.1 (gcc-toolset-10)
- Intel MPI 2021.16
- GSL 2.8
- OpenBLAS 0.3.29
Files Required
- lammps-src-22Jul2025_update5.tar.gz
- (N2P2 for 22Jul2025)
- (some of files will be downloaded during installation)
Build Procedure
#!/bin/sh
VERSION=2025-Jul22-u5
NAME=lammps-22Jul2025
INSTALL_PREFIX=/apl/lammps/${VERSION}BASEDIR=/home/users/${USER}/Software/LAMMPS/${VERSION}
LAMMPS_TARBALL=${BASEDIR}/lammps-src-22Jul2025_update5.tar.gzWORKDIR=/gwork/users/${USER}
LAMMPS_WORKDIR=${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
N2P2_ROOT=${INSTALL_PREFIX}/n2p2-2.2.0PARALLEL=12
#------------------------------------------------------------------
umask 0022
export LANG=C
ulimit -s unlimitedmodule -s purge
module -s load gcc-toolset/10
module -s load intelmpi/2021.16
module -s load gsl/2.8
#module -s load mkl/2023.2.0
module -s load openblas/0.3.29-lp64PYTHONEXE=/usr/bin/python3.6m
PYTHONINC=/usr/include/python3.6m
cd ${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
# KIM: to avoid unfavorable dependence to libkim-api.so.2
# ML-IAP: not enabled for CPU
# INTEL: not necessary for gcc build
cmake ../cmake \
-DLAMMPS_MACHINE=rccs \
-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=on \
-DBUILD_WHAM=on \
-DFFT=FFTW3 \
-DFFT_SINGLE=on \
-DFFT_FFTW_THREADS=on \
-DWITH_JPEG=on \
-DWITH_PNG=on \
-DWITH_GZIP=on \
-DWITH_FFMPEG=on \
-DFFMPEG_EXECUTABLE=${FFMPEG_BIN} \
-DPKG_ADIOS=off \
-DPKG_AMOEBA=on \
-DPKG_APIP=on \
-DPKG_ASPHERE=on \
-DPKG_ATC=on \
-DPKG_AWPMD=on \
-DPKG_BOCS=on \
-DPKG_BODY=on \
-DPKG_BPM=on \
-DPKG_BROWNIAN=on \
-DPKG_CG-DNA=on \
-DPKG_CG-SPICA=on \
-DPKG_CLASS2=on \
-DPKG_COLLOID=on \
-DPKG_COLVARS=on \
-DPKG_COMPRESS=on \
-DPKG_CORESHELL=on \
-DPKG_DIELECTRIC=on \
-DPKG_DIFFRACTION=on \
-DPKG_DIPOLE=on \
-DPKG_DPD-BASIC=on \
-DPKG_DPD-MESO=on \
-DPKG_DPD-REACT=on \
-DPKG_DPD-SMOOTH=on \
-DPKG_DRUDE=on \
-DPKG_EFF=on \
-DPKG_ELECTRODE=on \
-DPKG_EXTRA-COMMAND=on \
-DPKG_EXTRA-COMPUTE=on \
-DPKG_EXTRA-DUMP=on \
-DPKG_EXTRA-FIX=on \
-DPKG_EXTRA-MOLECULE=on \
-DPKG_EXTRA-PAIR=on \
-DPKG_FEP=on \
-DPKG_GPU=off \
-DPKG_GRANULAR=on \
-DPKG_H5MD=on \
-DPKG_INTEL=off \
-DPKG_INTERLAYER=on \
-DPKG_KIM=off \
-DDOWNLOAD_KIM=off \
-DPKG_KOKKOS=on \
-DKokkos_ARCH_ZEN3=on \
-DKokkos_ENABLE_OPENMP=on \
-DFFT_KOKKOS=FFTW3 \
-DPKG_KSPACE=on \
-DPKG_LATBOLTZ=on \
-DPKG_LEPTON=on \
-DPKG_MACHDYN=on \
-DDOWNLOAD_EIGEN3=on \
-DPKG_MANIFOLD=on \
-DPKG_MANYBODY=on \
-DPKG_MC=on \
-DPKG_MDI=on \
-DDOWNLOAD_MDI=on \
-DPKG_MEAM=on \
-DPKG_MESONT=on \
-DPKG_MGPT=on \
-DPKG_MISC=on \
-DPKG_ML-HDNNP=on \
-DDOWNLOAD_N2P2=off \
-DN2P2_DIR=${N2P2_ROOT} \
-DPKG_ML-IAP=off \
-DMLIAP_ENABLE_PYTHON=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 install
cp -a ../examples ${INSTALL_PREFIX}
mkdir -p ${INSTALL_PREFIX}/lib64/python
cp -r ../python/lammps ${INSTALL_PREFIX}/lib64/python
ln -s ${INSTALL_PREFIX}/lib64/liblammps_rccs.so \
${INSTALL_PREFIX}/lib64/python/lammps/liblammps.socd ${INSTALL_PREFIX}
for f in etc/profile.d/*; do
if [ -f $f ]; then
ln -s $f .
fi
done
cd lib64
if [ -f liblammps_rccs.so ]; then
ln -s liblammps_rccs.so liblammps.so
fi
if [ -f liblammps_rccs.so.0 ]; then
ln -s liblammps_rccs.so.0 liblammps.so.0
fi
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
Test Results
Copy of log files are available in /apl/lammps/2025-Jul22-u5/Testing.
Notes
- Same build procedure as 22Jul2025.
- python package is tentatively enabled for this build.
- You can import lammps package (import lammps) with system python (/usr/bin/python3).
- (PYTHONPATH is defined in the module of lammps.)