mirror of https://github.com/QMCPACK/qmcpack.git
86 lines
2.8 KiB
Bash
Executable File
86 lines
2.8 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 CADES SHPC Condos , at Oak Ridge National Lab. ##
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## ##
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## * Execute this script in trunk/ ##
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## ./config/build_ornl_cades.sh ##
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## ##
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## Last verified: Jan 27, 2022 ##
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################################################################
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# module files resulting from module imports below:
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# Currently Loaded Modulefiles:
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# 1) python/3.6.3 3) openmpi/3.1.5 5) gcc/7.2.0 7) fftw/3.3.5 9) boost/1.70.0
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# 2) intel/19.0.3 4) PE-intel/3.0 6) hdf5-parallel/1.8.21 8) cmake/3.18.4 10) libxml2/2.9.9
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source $MODULESHOME/init/bash
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module purge
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module load python
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module load PE-intel/3.0
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module swap intel intel/19.0.3
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module load gcc/7.2.0
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module load hdf5-parallel/1.8.21
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module load fftw/3.3.5
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module load cmake/3.18.4
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module load boost/1.70.0
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module load libxml2/2.9.9
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module list
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# Set environment variables
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export FFTW_HOME=$FFTW_DIR/..
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export BOOST_ROOT=$BOOST_DIR
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CMAKE_FLAGS="-DCMAKE_C_COMPILER=mpicc \
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-DCMAKE_CXX_COMPILER=mpicxx \
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-DCMAKE_C_FLAGS=-xCOMMON-AVX512 \
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-DCMAKE_CXX_FLAGS=-xCOMMON-AVX512"
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# Configure and build cpu real. Build targets skylake nodes.
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echo ""
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echo ""
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echo "building QMCPACK for cpu real for CADES SHPC Condo -- Using AVX512 for Skylake nodes"
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mkdir -p build_cades_cpu_real_skylake
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cd build_cades_cpu_real_skylake
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cmake $CMAKE_FLAGS ..
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make -j 16
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cd ..
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ln -sf ./build_cades_cpu_real_skylake/bin/qmcpack ./qmcpack_cades_cpu_real_skylake
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# Configure and build cpu complex. Build targets skylake nodes.
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echo ""
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echo ""
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echo "building QMCPACK for cpu complex for CADES SHPC Condo -- Using AVX512 for Skylake nodes"
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mkdir -p build_cades_cpu_comp_skylake
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cd build_cades_cpu_comp_skylake
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cmake -DQMC_COMPLEX=1 $CMAKE_FLAGS ..
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make -j 16
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cd ..
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ln -sf ./build_cades_cpu_comp_skylake/bin/qmcpack_complex ./qmcpack_cades_cpu_comp_skylake
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CMAKE_FLAGS="-DCMAKE_C_COMPILER=mpicc \
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-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 CADES SHPC Condo"
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mkdir -p build_cades_cpu_real
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cd build_cades_cpu_real
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cmake $CMAKE_FLAGS ..
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make -j 16
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cd ..
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ln -sf ./build_cades_cpu_real/bin/qmcpack ./qmcpack_cades_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 CADES SHPC Condo"
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mkdir -p build_cades_cpu_comp
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cd build_cades_cpu_comp
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cmake -DQMC_COMPLEX=1 $CMAKE_FLAGS ..
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make -j 16
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cd ..
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ln -sf ./build_cades_cpu_comp/bin/qmcpack_complex ./qmcpack_cades_cpu_comp
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