mirror of https://github.com/QMCPACK/qmcpack.git
58 lines
2.1 KiB
Bash
Executable File
58 lines
2.1 KiB
Bash
Executable File
#!/bin/bash
|
|
|
|
################################################################
|
|
## * This script builds available configurations of QMCPACK ##
|
|
## on Improv, at Argonne National Lab. ##
|
|
## ##
|
|
## * Execute this script in trunk/ ##
|
|
## ./config/build_lcrc_improv.sh ##
|
|
## ##
|
|
## Last verified: May 15, 2024 ##
|
|
################################################################
|
|
|
|
# module files resulting from module imports below:
|
|
# Currently Loaded Modulefiles:
|
|
# 1) xalt/3.0.1 (S) 2) cmake/3.27.4 3) .binutils/2.41 (H)
|
|
# 4) gcc/13.2.0 5) openmpi/5.0.2-gcc-13.2.0
|
|
|
|
source $MODULESHOME/init/bash
|
|
module purge
|
|
module load cmake/3.27.4
|
|
module load gcc/13.2.0
|
|
module load openmpi/5.0.2-gcc-13.2.0
|
|
module list
|
|
|
|
SPACK_ROOT=/gpfs/fs1/soft/improv/software/spack-built/linux-rhel8-zen3/gcc-13.2.0
|
|
export CMAKE_PREFIX_PATH=$SPACK_ROOT/fftw-3.3.10-x5237xr:$CMAKE_PREFIX_PATH
|
|
export CMAKE_PREFIX_PATH=$SPACK_ROOT/libxml2-2.10.3-xkoaaap:$CMAKE_PREFIX_PATH
|
|
export CMAKE_PREFIX_PATH=$SPACK_ROOT/hdf5-1.14.3-6qo7t6e:$CMAKE_PREFIX_PATH
|
|
export CMAKE_PREFIX_PATH=$SPACK_ROOT/openblas-0.3.26-blohgyt:$CMAKE_PREFIX_PATH
|
|
|
|
CMAKE_FLAGS="-DENABLE_PPCONVERT=0 \
|
|
-DBOOST_ROOT=/gpfs/fs1/soft/improv/software/custom-built/boost/1.84.0 \
|
|
-DCMAKE_C_COMPILER=mpicc \
|
|
-DCMAKE_CXX_COMPILER=mpicxx"
|
|
|
|
# Configure and build cpu real.
|
|
echo ""
|
|
echo ""
|
|
echo "building QMCPACK for cpu real for Improv"
|
|
mkdir -p build_improv_cpu_real
|
|
cd build_improv_cpu_real
|
|
cmake $CMAKE_FLAGS ..
|
|
make -j 32
|
|
cd ..
|
|
ln -sf ./build_improv_cpu_real/bin/qmcpack ./qmcpack_improv_cpu_real
|
|
|
|
# Configure and build cpu complex.
|
|
echo ""
|
|
echo ""
|
|
echo "building QMCPACK for cpu complex for Improv"
|
|
mkdir -p build_improv_cpu_complex
|
|
cd build_improv_cpu_complex
|
|
cmake -DQMC_COMPLEX=1 $CMAKE_FLAGS ..
|
|
make -j 32
|
|
cd ..
|
|
ln -sf ./build_improv_cpu_complex/bin/qmcpack_complex ./qmcpack_improv_cpu_complex
|
|
|