Granular Package 설치

기존 build디렉토리에 있는 install_manifest.txt를 이용해서 build install 먼저 제거

xargs sudo rm < install_manifest.txt

 

한 디렉토리 위로 가서 build 디렉토리 삭제

rm -rf build

 

이제 부터 다시 컴파일 준비

mkdir build
cd build

 

intel OneAPI를 쓸거니까, 환경변수를 세팅하고,

source /opt/intel/oneapi/setvars.sh
source /opt/intel/oneapi/mpi/latest/env/vars.sh

 

확인하고,

which icpx
/opt/intel/oneapi/compiler/2025.0/bin/icpx
which icx
/opt/intel/oneapi/compiler/2025.0/bin/icx
which ifx
/opt/intel/oneapi/compiler/2025.0/bin/ifx
which icpx
/opt/intel/oneapi/compiler/2025.0/bin/icpx
which mpiicx
/opt/intel/oneapi/mpi/2021.14/bin/mpiicx

 

Cmake 옵션설정, MPI와 OpenMP는 Default yes이다.

Intel OenAPI를 사용하기 위해서는 cmake옵션 보다는 lammps에서 제공하는 preset을 사용한다.

cmake ../cmake \
  -D LAMMPS_MACHINE=1API_PKGintelGranular \
  -D INTEL_ARCH=cpu \
  -D INTEL_LRT_MODE=thread \
  -D CMAKE_INSTALL_PREFIX=$HOME/LAMMPS_1API_PKGintelGranular \
  -C ../cmake/presets/intel.cmake

 

Granular Package는 Optional Package로 분류된다.

https://docs.lammps.org/Packages_details.html

6.2. Package details — LAMMPS documentation

소스코드에 GRANULAR옵션이 제대로 들어가 있는지 확인해보고,

$ ls src/GRANULAR
compute_contact_atom.cpp  fix_wall_gran.cpp         gran_sub_mod_tangential.cpp
compute_contact_atom.h    fix_wall_gran.h           gran_sub_mod_tangential.h
compute_fabric.cpp        fix_wall_gran_region.cpp  gran_sub_mod_twisting.cpp
compute_fabric.h          fix_wall_gran_region.h    gran_sub_mod_twisting.h
fix_add_heat.cpp          gran_sub_mod.cpp          granular_model.cpp
fix_add_heat.h            gran_sub_mod_damping.cpp  granular_model.h
fix_damping_cundall.cpp   gran_sub_mod_damping.h    pair_gran_hertz_history.cpp
fix_damping_cundall.h     gran_sub_mod.h            pair_gran_hertz_history.h
fix_freeze.cpp            gran_sub_mod_heat.cpp     pair_gran_hooke.cpp
fix_freeze.h              gran_sub_mod_heat.h       pair_gran_hooke.h
fix_heat_flow.cpp         gran_sub_mod_normal.cpp   pair_gran_hooke_history.cpp
fix_heat_flow.h           gran_sub_mod_normal.h     pair_gran_hooke_history.h
fix_pour.cpp              gran_sub_mod_rolling.cpp  pair_granular.cpp
fix_pour.h                gran_sub_mod_rolling.h    pair_granular.h

 

 

옵션 규칙은 아래와 같으므로,

-D PKG_<NAME>=on

 

최종 cmake 실행 옵션은

cmake ../cmake \
  -D LAMMPS_MACHINE=1API_PKGintelGranular \
  -D INTEL_ARCH=cpu \
  -D INTEL_LRT_MODE=thread \
  -D CMAKE_INSTALL_PREFIX=$HOME/LAMMPS_1API_PKGintelGranular \
  -D PKG_GRANULAR=on \
  -C ../cmake/presets/intel.cmake

 

대충 cmake는 잘 세팅된 듯

-- <<< Build configuration >>>
   LAMMPS Version:   20240829 stable_29Aug2024_update1-26-g89e442dac1-modified
   Operating System: Linux Ubuntu" 22.04
   CMake Version:    3.22.1
   Build type:       RelWithDebInfo
   Install path:     /mnt/data_d/mylammps/build
   Generator:        Unix Makefiles using /usr/bin/gmake
-- Enabled packages: GRANULAR
-- <<< Compilers and Flags: >>>
-- C++ Compiler:     /opt/intel/oneapi/compiler/2025.0/bin/icpx
      Type:          IntelLLVM
      Version:       2025.0.4
      C++ Standard:  11
      C++ Flags:     -Wall -Wextra -g -O2 -DNDEBUG
      Defines:       LAMMPS_SMALLBIG;LAMMPS_MEMALIGN=64;LAMMPS_CURL;LAMMPS_JPEG;LAMMPS_PNG;LAMMPS_GZIP;LAMMPS_FFMPEG
      Options:       -Wno-tautological-constant-compare;-Wno-unused-command-line-argument
-- <<< Linker flags: >>>
-- Executable name:  lmp_1API_PKGintelGranular
-- Static library flags:    
-- <<< MPI flags >>>
-- MPI_defines:      MPICH_SKIP_MPICXX;OMPI_SKIP_MPICXX;_MPICC_H
-- MPI includes:     /opt/intel/oneapi/mpi/2021.14/include
-- MPI libraries:    /opt/intel/oneapi/mpi/2021.14/lib/libmpifort.so;/opt/intel/oneapi/mpi/2021.14/lib/libmpi.so;/lib/x86_64-linux-gnu/libdl.a;/lib/x86_64-linux-gnu/librt.a;/lib/x86_64-linux-gnu/libpthread.a;
-- Configuring done
-- Generating done
-- Build files have been written to: /mnt/data_d/mylammps/build

 

이제 make

make -j 4
make install

 

결과를 보면, build 디렉토리 아래 실행화일은 잘 만들어 졌으며, installation prefix도 제대로 지정되었다.

-- Installing: /home/hp-z8/LAMMPS_1API_PKGintelGranular/share/lammps/potentials/Ni_Zuo_JPCA2020.snapcoeff
-- Installing: /home/hp-z8/LAMMPS_1API_PKGintelGranular/etc/profile.d/lammps.sh
-- Installing: /home/hp-z8/LAMMPS_1API_PKGintelGranular/etc/profile.d/lammps.csh
hp-z8@HP-Z8:/mnt/data_d/mylammps/build$ ls
CMakeCache.txt  cmake_install.cmake  includes              liblammps_1API_PKGintelGranular.a  Makefile
CMakeFiles      etc                  install_manifest.txt  lmp_1API_PKGintelGranular          styles

 

Granular package option 일단 성공

$ mpiexec -np 10 ./lmp_1API_PKGintelGranular -in lmp_test.in
LAMMPS (29 Aug 2024 - Maintenance - stable_29Aug2024_update1-26-g89e442dac1-modified)