cyrusyc commited on
Commit
2f772cd
·
1 Parent(s): da58f6e

update perlmutter build script

Browse files
dataset/mptrj-gga-ggapu-statistics-isolated.json ADDED
@@ -0,0 +1 @@
 
 
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+ {"atomic_energies": "{1: -1.11723232, 2: -0.00045595, 3: -0.29734917, 4: -0.04262353, 5: -0.2911712, 6: -1.26281801, 7: -3.12555634, 8: -1.54690765, 9: -0.43794547, 10: -0.01216023, 11: -0.22858276, 12: -0.00994627, 13: -0.21672837, 14: -0.82583191, 15: -1.88719667, 16: -0.89091719, 17: -0.25828681, 18: -0.0235315, 19: -0.17827125, 20: -0.02596217, 21: -2.12966897, 22: -2.40532262, 23: -3.61232779, 24: -5.44620624, 25: -5.14592659, 26: -3.30583367, 27: -1.66614587, 28: -0.28412403, 29: -0.23745594, 30: -0.01098351, 31: -0.19854295, 32: -0.77924665, 33: -1.70136472, 34: -0.78345919, 35: -0.22687512, 36: -0.02265396, 37: -0.16194042, 38: -0.02823145, 39: -2.25679622, 40: -2.23742918, 41: -2.53481909, 42: -4.60213279, 43: -3.40289704, 44: -1.68884293, 45: -1.44016062, 46: -1.47521138, 47: -0.19840574, 48: -0.01374787, 49: -0.19672488, 50: -0.67963499, 51: -1.4302063, 52: -0.6573123, 53: -0.18858477, 54: -0.01267614, 55: -0.13452777, 56: -0.03157029, 57: -0.62794477, 58: -1.43642821, 59: -0.18584352, 60: -0.25876002, 61: -0.25695685, 62: -0.2542358, 63: -9.48606277, 64: -8.11540027, 65: -0.14584339, 66: -0.19488481, 67: -0.14569527, 68: -0.2516406, 69: -0.16381585, 70: -0.25265734, 71: -0.25255978, 72: -3.49292389, 73: -3.5659314, 74: -4.57101127, 75: -4.63436797, 76: -2.88280809, 77: -1.42793567, 78: -0.50244445, 79: -0.18479218, 80: -0.0105212, 81: -0.17939998, 82: -0.63069886, 83: -1.32462383, 89: -0.24210133, 90: -1.04419147, 91: -2.03239022, 92: -4.6443113, 93: -7.30273499, 94: -10.39244586}", "avg_num_neighbors": 61.964672446250916, "mean": 0.16409696359187365, "std": 0.8041538754478097, "atomic_numbers": "[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 89, 90, 91, 92, 93, 94]", "r_max": 6.0}
install-lammps-perlmutter.sh → scripts/build-lammps-perlmutter.sh RENAMED
@@ -21,11 +21,15 @@ else
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  fi
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  # Load necessary modules
 
 
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  module load cudatoolkit
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  module load craype-accel-nvidia80
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  module load cray-fftw
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  module load PrgEnv-intel
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  export MPICH_GPU_SUPPORT_ENABLED=1
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  # Build LAMMPS
@@ -35,9 +39,10 @@ mkdir -p build
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  cd build
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  # NERSC Perlmutter recommanded flags https://docs.nersc.gov/applications/lammps/#building-lammps-from-source
 
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  cmake \
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  -D CMAKE_BUILD_TYPE=Release \
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- -D CMAKE_Fortran_COMPILER=ftn -D CMAKE_C_COMPILER=cc -D CMAKE_CXX_COMPILER=CC \
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  -D MPI_C_COMPILER=cc -D MPI_CXX_COMPILER=CC -D LAMMPS_EXCEPTIONS=ON \
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  -D BUILD_SHARED_LIBS=ON -D PKG_KOKKOS=yes -D Kokkos_ARCH_AMPERE80=ON -D Kokkos_ENABLE_CUDA=yes \
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  -D PKG_MANYBODY=ON -D PKG_MOLECULE=ON -D PKG_KSPACE=ON -D PKG_REPLICA=ON -D PKG_ASPHERE=ON \
@@ -51,6 +56,6 @@ cmake \
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  -D CMAKE_CXX_STANDARD_REQUIRED=ON \
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  -D CMAKE_CXX_COMPILER=$(pwd)/../lib/kokkos/bin/nvcc_wrapper \
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  ../cmake
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-
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  make -j 16
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  make install
 
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  fi
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  # Load necessary modules
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+
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+ module load cmake
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  module load cudatoolkit
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  module load craype-accel-nvidia80
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  module load cray-fftw
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  module load PrgEnv-intel
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+ module -t list
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+
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  export MPICH_GPU_SUPPORT_ENABLED=1
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  # Build LAMMPS
 
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  cd build
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  # NERSC Perlmutter recommanded flags https://docs.nersc.gov/applications/lammps/#building-lammps-from-source
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+ # MACE flags https://mace-docs.readthedocs.io/en/latest/guide/lammps.html
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  cmake \
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  -D CMAKE_BUILD_TYPE=Release \
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+ -D CMAKE_Fortran_COMPILER=ftn -D CMAKE_C_COMPILER=cc \
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  -D MPI_C_COMPILER=cc -D MPI_CXX_COMPILER=CC -D LAMMPS_EXCEPTIONS=ON \
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  -D BUILD_SHARED_LIBS=ON -D PKG_KOKKOS=yes -D Kokkos_ARCH_AMPERE80=ON -D Kokkos_ENABLE_CUDA=yes \
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  -D PKG_MANYBODY=ON -D PKG_MOLECULE=ON -D PKG_KSPACE=ON -D PKG_REPLICA=ON -D PKG_ASPHERE=ON \
 
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  -D CMAKE_CXX_STANDARD_REQUIRED=ON \
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  -D CMAKE_CXX_COMPILER=$(pwd)/../lib/kokkos/bin/nvcc_wrapper \
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  ../cmake
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+
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  make -j 16
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  make install