mirror of https://github.com/QMCPACK/qmcpack.git
58 lines
2.2 KiB
Bash
Executable File
58 lines
2.2 KiB
Bash
Executable File
#!/bin/bash
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#####################################################################################
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## * This script builds available configurations of QMCPACK ##
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## on kestrel at NREL ##
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## ##
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## * Execute this script in qmcpack git top level directory ##
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## ./config/build_nrel_kestrel.sh ##
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## ##
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## Last verified: July 23, 2024 ##
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#####################################################################################
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# module files resulting from module imports below:
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# Currently Loaded Modules:
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# 1) intel-oneapi-compilers/2023.2.0 2) intel-oneapi-mpi/2021.11.0-intel
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# 3) gcc/13.1.0 4) intel-oneapi-tbb/2021.10.0-intel
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# 5) intel-oneapi-mkl/2023.2.0-intel 6) boost/1.84.0-intel-oneapi-mpi-intel
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# 7) fftw/3.3.10-intel-oneapi-mpi-intel 8) hdf5/1.14.3-intel-oneapi-mpi-intel
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# 9) curl/8.6.0 10) cmake/3.27.9
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source $MODULESHOME/init/bash
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module purge
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module load intel-oneapi-compilers/2023.2.0
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module load intel-oneapi-mpi/2021.11.0-intel
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module load gcc/13.1.0
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module load intel-oneapi-mkl/2023.2.0-intel
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module load boost/1.84.0-intel-oneapi-mpi-intel
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module load fftw/3.3.10-intel-oneapi-mpi-intel
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module load hdf5/1.14.3-intel-oneapi-mpi-intel
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module load cmake/3.27.9
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module list
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CMAKE_FLAGS="-DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx"
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# Configure and build cpu real.
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echo ""
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echo ""
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echo "building QMCPACK for cpu real for Kestrel"
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mkdir -p build_cpu_real
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cd build_cpu_real
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cmake $CMAKE_FLAGS ..
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make -j 32
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cd ..
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ln -sf ./build_cpu_real/bin/qmcpack ./qmcpack_cpu_real
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# Configure and build cpu complex.
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echo ""
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echo ""
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echo "building QMCPACK for cpu complex for Kestrel"
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mkdir -p build_cpu_complex
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cd build_cpu_complex
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cmake -DQMC_COMPLEX=1 $CMAKE_FLAGS ..
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make -j 32
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cd ..
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ln -sf ./build_cpu_complex/bin/qmcpack_complex ./qmcpack_cpu_complex
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