mirror of https://github.com/QMCPACK/qmcpack.git
62 lines
2.4 KiB
Bash
Executable File
62 lines
2.4 KiB
Bash
Executable File
#!/bin/bash
|
|
|
|
#####################################################################################
|
|
## * This script builds available configurations of QMCPACK ##
|
|
## on BESMS at ORNL ##
|
|
## ##
|
|
## * Execute this script in qmcpack git top level directory ##
|
|
## ./config/build_ornl_cades_besms.sh ##
|
|
## ##
|
|
## Last verified: April 4, 2025 ##
|
|
#####################################################################################
|
|
|
|
# module files resulting from module imports below:
|
|
# Currently Loaded Modules:
|
|
# 1) DefApps/default 2) intel/2024.1.0 3) openmpi/4.1.6 4) boost/1.85.0 5) fftw/3.3.10-mpi-omp
|
|
# 6) hdf5/1.14.3-mpi 7) cmake/3.24.4 8) libxml2/2.10.3
|
|
source $MODULESHOME/init/bash
|
|
source /sw/cades-besms/oneapi/2024.1.0/setvars.sh
|
|
module purge
|
|
module load DefApps/default
|
|
module load intel/2024.1.0
|
|
module load openmpi/4.1.6
|
|
module load boost/1.85.0
|
|
module load fftw/3.3.10-mpi-omp
|
|
# module load openblas/0.3.23
|
|
module load hdf5/1.14.3-mpi
|
|
module load cmake/3.24.4
|
|
module load libxml2/2.10.3
|
|
# MKLROOT is pointing to a wrong path, for now correct by hand.
|
|
export MKLROOT=/sw/cades-besms/oneapi/2024.1.0/mkl/2024.1/
|
|
|
|
|
|
module list
|
|
|
|
CMAKE_FLAGS="-DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpiCC \
|
|
-DENABLE_TIMERS=1 -DBUILD_AFQMC=0 "
|
|
# If QMC_DATA is available, consider adding e.g.
|
|
# -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
|
|
|
|
# Configure and build cpu real.
|
|
echo ""
|
|
echo ""
|
|
echo "building QMCPACK for cpu real for BESMS"
|
|
mkdir -p build_besms_cpu_real
|
|
cd build_besms_cpu_real
|
|
cmake $CMAKE_FLAGS ..
|
|
nice make -j 32
|
|
cd ..
|
|
ln -sf ./build_besms_cpu_real/bin/qmcpack ./qmcpack_besms_cpu_real
|
|
|
|
# Configure and build cpu complex.
|
|
echo ""
|
|
echo ""
|
|
echo "building QMCPACK for cpu complex for BESMS"
|
|
mkdir -p build_besms_cpu_complex
|
|
cd build_besms_cpu_complex
|
|
cmake -DQMC_COMPLEX=1 $CMAKE_FLAGS ..
|
|
nice make -j 32
|
|
cd ..
|
|
ln -sf ./build_besms_cpu_complex/bin/qmcpack_complex ./qmcpack_besms_cpu_complex
|
|
|