2026)

Configuration and compilation

Make sure to be in dirac folder before running any setup script. A GNU build (with openblas?) will work just fine, but we will demonstrate with intel compilers. An example of script, with intel compilers with MKL, to set up DIRAC is:

module purge
module load cmake/3.29.2
module load intel/2024/compilers

# if compiling with cuda, also define e.g.

export WRAP=NOWRAP
export BUILD_TYPE=OPT
export EXA_TALSH_ONLY=YES
export CMAKE_Fortran_COMPILER=/share/compilers/intel/2024/compiler/2024.0/bin/ifx
export CMAKE_C_COMPILER=/share/compilers/intel/2024/compiler/2024.0/bin/icx
export CMAKE_CXX_COMPILER=/share/compilers/intel/2024/compiler/2024.0/bin/icpx
export TOOLKIT=INTEL
export EXA_OS=LINUX
export BLASLIB=MKL
export EXA_GPU=NONE
export MPILIB=NONE
export FOLDER=build_oneapi2024
rm -rf $FOLDER

./setup --cmake-options="-DCMAKE_VERBOSE_MAKEFILE=ON -DENABLE_PCMSOLVER=OFF -DENABLE_PELIB=OFF" --fc=ifx --cc=icx --cxx=icpx $FOLDER
cd $FOLDER
make -j4

Testing the installation

After successfully building DIRAC, after seting the variable DIRACBIN to the actual path to pam executable, you can test the installation by using ctest:

#!/bin/bash
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=1
#SBATCH --cpus-per-task=12
#SBATCH --time=10:00:00
#SBATCH --mem=100G

########################################################
# modules to use

module purge
module load cmake/3.29.2
module load intel/2024/compilers

########################################################
# DIRAC setup
#
export DIRACBIN=<PATH-INSIDE-DIRAC-BUILD-DIRECTORY>
export DIRACPAM=${DIRACBIN}/pam

export OMP_NUM_THREADS=12
export OMP_DYNAMIC=FALSE
export OMP_MAX_ACTIVE_LEVELS=3
export OMP_THREAD_LIMIT=256
export OMP_WAIT_POLICY=PASSIVE
export OMP_PROC_BIND="spread,spread,spread"
export MKL_NUM_THREADS=12
export MKL_DYNAMIC=FALSE

#
########################################################

cd ${DIRACBIN}

export DIRAC_MPI_COMMAND=""

# For only executing tests related to exacorr only...
ctest -VV -R exacorr