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LAMMPS

AOCC, AOCL Cmake (optional)

cmake ../../cmake \
  -G Ninja \
  -D BUILD_MPI=ON \
  -D BUILD_OMP=ON \
  -D CMAKE_C_COMPILER=/opt/openmpi/aocc/5.0.6/bin/mpicc \
  -D CMAKE_CXX_COMPILER=/opt/openmpi/aocc/5.0.6/bin/mpicxx \
  -D CMAKE_Fortran_COMPILER=/opt/openmpi/aocc/5.0.6/bin/mpifort \
  -D CMAKE_C_FLAGS="-Ofast -march=znver4 -fopenmp -fvector-transform -mllvm -enable-strided-vectorization" \
  -D CMAKE_CXX_FLAGS="-Ofast -march=znver4 -fopenmp -fvector-transform -mllvm -enable-strided-vectorization" \
  -D CMAKE_Fortran_FLAGS="-Ofast -march=znver4 -fopenmp -fvector-transform -mllvm -enable-strided-vectorization" \
  -D PKG_OPENMP=yes \
  -D PKG_GRANULAR=yes \
  -D PKG_VTK=yes \
  -D PKG_RIGID=yes \
  -D PKG_MOLECULE=yes \
  -D PKG_PYTHON=yes \
  -D PKG_EXTRA-FIX=yes \
  -D Python_EXECUTABLE=/usr/bin/python3 \
  -D BUILD_SHARED_LIBS=yes \
  -D CMAKE_INSTALL_PREFIX=$HOME/LAMMPS_BENCH/LT_3 \
  -D CMAKE_INSTALL_RPATH="$HOME/LAMMPS_BENCH/LT_3/lib" \
  -D LAMMPS_BLAS_LIB="-L/opt/AMD/aocl/aocl-linux-aocc-4.2.0/aocc/lib_LP64 -lblis-mt -lflame-mt -lpthread -lamdlibm -lm" \
  -D LAMMPS_LAPACK_LIB="-L/opt/AMD/aocl/aocl-linux-aocc-4.2.0/aocc/lib_LP64 -lblis-mt -lflame-mt -lpthread -lamdlibm -lm"

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