mirror of https://github.com/QMCPACK/qmcpack.git
60 lines
2.4 KiB
Bash
Executable File
60 lines
2.4 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 baseline at ORNL ##
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## https://docs.cades.olcf.ornl.gov/baseline_user_guide/baseline_user_guide.html ##
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## ##
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## * Execute this script in qmcpack git top level directory ##
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## ./config/build_ornl_cades_baseline.sh ##
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## ##
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## Last verified: May 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) DefApps 2) gcc/12.2.0 3) openmpi/4.0.4 4) boost/1.83.0 5) fftw/3.3.10
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# 6) openblas/0.3.23 7) hdf5/1.14.3 8) cmake/3.26.3
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source $MODULESHOME/init/bash
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module purge
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module load DefApps
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module load gcc/12.2.0
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module load openmpi/4.0.4
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module load boost/1.83.0
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module load fftw/3.3.10
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module load openblas/0.3.23
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module load hdf5/1.14.3
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module load cmake/3.26.3
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module list
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CMAKE_FLAGS="-DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpiCC \
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-DENABLE_TIMERS=1 -DBUILD_AFQMC=0 \
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-DMPIEXEC_EXECUTABLE=/usr/bin/srun -DMPIEXEC_NUMPROC_FLAG='-n' -DMPIEXEC_PREFLAGS='-c;16;--distribution=block:cyclic'"
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# If QMC_DATA is available, consider adding e.g.
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# -DQMC_DATA=/gpfs/wolf2/cades/mat269/world-shared/pk7/QMC_DATA_FULL -DQMC_PERFORMANCE_NIO_MAX_ATOMS=128 -DQMC_PERFORMANCE_C_MOLECULE_MAX_ATOMS=16 -DQMC_PERFORMANCE_C_GRAPHITE_MAX_ATOMS=16
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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 Baseline"
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mkdir -p build_baseline_cpu_real
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cd build_baseline_cpu_real
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cmake $CMAKE_FLAGS ..
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nice make -j 32
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cd ..
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ln -sf ./build_baseline_cpu_real/bin/qmcpack ./qmcpack_baseline_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 Baseline"
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mkdir -p build_baseline_cpu_complex
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cd build_baseline_cpu_complex
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cmake -DQMC_COMPLEX=1 $CMAKE_FLAGS ..
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nice make -j 32
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cd ..
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ln -sf ./build_baseline_cpu_complex/bin/qmcpack_complex ./qmcpack_baseline_cpu_complex
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