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Compile script for Perlmutter CPU #4398

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merged 3 commits into from
Jan 16, 2023
Merged

Compile script for Perlmutter CPU #4398

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bf176be
Add a compile script for Perlmutter CPU
aannabe Jan 13, 2023
e75b3dc
Change compiler from CCE to GNU
aannabe Jan 13, 2023
6ad9197
Use cc and CC wrappers. Improve the script.
aannabe Jan 13, 2023
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89 changes: 89 additions & 0 deletions config/build_nersc_perlmutter.sh
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#!/usr/bin/env bash

# This recipe is intended for NERSC Perlmutter https://docs.nersc.gov/systems/perlmutter/
# It builds the CPU varaints of QMCPACK in the current directory
# Last revision: 2023/01/13
#
# How to invoke this script?
# build_nersc_perlmutter.sh # build all the variants assuming the current directory is the source directory
# build_nersc_perlmutter.sh <source_dir> # build all the variants with a given source directory <source_dir>
# build_nersc_perlmutter.sh <source_dir> <install_dir> # build all the variants with a given source directory <source_dir> and install to <install_dir>

# Load the required modules
module load cpu
module load PrgEnv-gnu
module load cray-hdf5-parallel
module load cray-fftw
module load cmake
module list

# Make LibXml2 available to QMCPACK
export CMAKE_PREFIX_PATH=/global/common/software/spackecp/perlmutter/e4s-22.05/78535/spack/opt/spack/cray-sles15-zen3/gcc-11.2.0/libxml2-2.9.13-u2ai4xjq2lmljvej4p3ly7qd6hfbrz7h:$CMAKE_PREFIX_PATH

# On the date above, the loaded modules were:
#Currently Loaded Modules:
# 1) craype-x86-milan 4) xpmem/2.5.2-2.4_3.18__gd0f7936.shasta 7) cpe/22.11 10) cpu/1.0 13) cray-mpich/8.1.22 16) cray-hdf5-parallel/1.12.2.1
# 2) libfabric/1.15.2.0 5) gcc/11.2.0 8) xalt/2.10.2 11) craype/2.7.19 14) cray-libsci/22.11.1.2 17) cray-fftw/3.3.10.2
# 3) craype-network-ofi 6) perftools-base/22.09.0 9) darshan/3.4.0 12) cray-dsmml/0.2.2 15) PrgEnv-gnu/8.3.3 18) cmake/3.24.3

TYPE=Release
Machine=perlmutter
Compiler=GNU

if [[ $# -eq 0 ]]; then
source_folder=`pwd`
elif [[ $# -eq 1 ]]; then
source_folder=$1
else
source_folder=$1
install_folder=$2
fi

if [[ -f $source_folder/CMakeLists.txt ]]; then
echo Using QMCPACK source directory $source_folder
else
echo "Source directory $source_folder doesn't contain CMakeLists.txt. Pass QMCPACK source directory as the first argument."
exit
fi

for name in cpu_real_MP cpu_real cpu_cplx_MP cpu_cplx
do

CMAKE_FLAGS="-DCMAKE_BUILD_TYPE=$TYPE"

if [[ $name == *"cplx"* ]]; then
CMAKE_FLAGS="$CMAKE_FLAGS -DQMC_COMPLEX=ON"
fi

if [[ $name == *"_MP"* ]]; then
CMAKE_FLAGS="$CMAKE_FLAGS -DQMC_MIXED_PRECISION=ON"
fi

folder=build_${Machine}_${Compiler}_${name}

if [[ -v install_folder ]]; then
CMAKE_FLAGS="$CMAKE_FLAGS -DCMAKE_INSTALL_PREFIX=$install_folder/$folder"
fi

echo "**********************************"
echo "$folder"
echo "$CMAKE_FLAGS"
echo "**********************************"

mkdir $folder
cd $folder

if [ ! -f CMakeCache.txt ] ; then
cmake $CMAKE_FLAGS -DCMAKE_C_COMPILER=cc -DCMAKE_CXX_COMPILER=CC -DCMAKE_SYSTEM_NAME=CrayLinuxEnvironment $source_folder
fi

if [[ -v install_folder ]]; then
make -j16 install && chmod -R -w $install_folder/$folder
else
make -j16
fi

cd ..

echo
done