LAMMPS 29Sep2021 update1 with Intel 20200306 compiler

daiqizhi

mkdir cmake/build; cd cmake/build
cp ../presets/most.cmake ../most.cmake

#disable PYTHON in most.cmake
sed -i '/PYTHON/d' ../most.cmake

configure

cmake3 -C ../most.cmake \
-D CMAKE_CXX_COMPILER=mpiicpc \
-D CMAKE_C_COMPILER=mpiicc \
-D CMAKE_Fortran_COMPILER=mpiifort \
-D CMAKE_INSTALL_PREFIX=/opt/app/lammps/29Sep2021/intel \
-D FFTW3_LIBRARY=/opt/app/fftw/lib/libfftw3.a \
-D FFTW3_INCLUDE_DIR=/opt/app/fftw/include ..

lammps defaults to eigen-3.4.0.tar.gz, won't build with intel compiler 2020

Eigen3_build-prefix/src/Eigen3_build/Eigen/src/Core/MathFunctions.h(326): note: this candidate was rejected because at least one template argument could not be deduced
      EIGEN_USING_STD(sqrt);

FIX: use eigen-3.3.9.tar.gz

//MD5 checksum of Eigen3 tarball
EIGEN3_MD5:STRING=609286804b0f79be622ccf7f9ff2b660

//URL for Eigen3 tarball
EIGEN3_URL:STRING=https://gitlab.com/libeigen/eigen/-/archive/3.3.9/eigen-3.3.9.tar.gz

daiqizhi

cmake -C ../presets/basic.cmake \
-D PKG_KSPACE=on -D PKG_DIPOLE=on -D PKG_CLASS2=on \
-D PKG_COMPRESS=on -D PKG_MC=on -D PKG_ASPHERE=on \
-D PKG_MOLECULE=on -D PKG_MANYBODY=on -D PKG_GPU=on \
-DPKG_REAXFF=on -D PKG_MANYBODY=on -D GPU_API=cuda \
-D CMAKE_CXX_COMPILER=mpiicpc -D CMAKE_C_COMPILER=mpiicc \
-DBIN2C=/opt/app/cuda/11.2/bin/bin2c -DGPU_ARCH=sm_80 \
-DCMAKE_LIBRARY_PATH=/opt/app/cuda/11.2/lib64/stubs ..

daiqizhi

cmake -C ../presets/most.cmake -D PKG_KSPACE=on -D PKG_DIPOLE=on \
-D PKG_CLASS2=on -D PKG_COMPRESS=on -D PKG_MC=on -D PKG_ASPHERE=on \
-D PKG_MOLECULE=on -D PKG_MANYBODY=on -DPKG_REAXFF=on \
-D PKG_MANYBODY=on -D CMAKE_CXX_COMPILER=mpiicpc -D CMAKE_C_COMPILER=mpiicc ..

vi Modules/Packages/MACHDYN.cmake change eigen-3.4.0 to 3.3.9

daiqizhi

cmake -C ../presets/most.cmake -D PKG_KSPACE=on -D PKG_DIPOLE=on -D PKG_CLASS2=on \
-D PKG_COMPRESS=on -D PKG_MC=on -D PKG_ASPHERE=on -D PKG_MOLECULE=on \
-D PKG_MANYBODY=on -D PKG_GPU=on -DPKG_REAXFF=on -D PKG_MANYBODY=on -D GPU_API=cuda ..

daiqizhi

lmp_omp -sf omp -pk omp 4 -in in.script 
lmp_gpu -sf gpu -pk gpu 2 -in in.script

daiqizhi

cmake -C ../presets/most.cmake -D PKG_KSPACE=on -D PKG_DIPOLE=on -D PKG_CLASS2=on \
-D PKG_COMPRESS=on -D PKG_MC=on -D PKG_ASPHERE=on -D PKG_MOLECULE=on \
-D CMAKE_CXX_COMPILER=mpiicpc \
-D CMAKE_C_COMPILER=mpiicc \
-D CMAKE_Fortran_COMPILER=mpiifort \
-D GPU_ARCH=sm_86 \
-D CMAKE_INSTALL_PREFIX=/opt/app/lammps/15Sep2022 \
-D PKG_MANYBODY=on -D PKG_GPU=on -DPKG_REAXFF=on -D PKG_MANYBODY=on -D GPU_API=cuda ..

daiqizhi

module load gcc-7.5.0-gcc-4.8.5-of6wn6o

cmake -C ../presets/most.cmake -D PKG_KSPACE=on -D PKG_DIPOLE=on \
-D PKG_CLASS2=on -D PKG_COMPRESS=on -D PKG_MC=on -D PKG_ASPHERE=on \
-D PKG_MOLECULE=on -D CMAKE_CXX_COMPILER=mpiicpc \
-D CMAKE_C_COMPILER=mpiicc -D CMAKE_Fortran_COMPILER=mpiifort \
-D GPU_ARCH=sm_86 -D CMAKE_INSTALL_PREFIX=/opt/app/lammps/2Aug2023_cpu \
-D PKG_MANYBODY=on -D PKG_GPU=off -DPKG_REAXFF=on -D PKG_MANYBODY=on ..