Software Installation

GronOR can be downloaded from the GitLab repository:

git clone git@gitlab.com:gronor/gronor.git

On systems where ssh cannot be used (e.g. JFZ’s Juwels) use https instead: git clone https://gitlab.com/gronor/gronor.git The initial directory structure is as follows: gronor |- src (source directory with sub-directories) |- include (directory with a small number of include files) |- scripts (directory with scripts) |- aux (directory with auxiliary programs) |- molcas (directory with OpenMolcas interfaced programs) |- examples (directory with full OpenMolcas/GronOR examples) |- CMakeLists.txt (the cmake build file) |- CTestConfig.cmake (ctest configuration file) To build the code, do the following in the top-level gronor directory 1. mkdir build 2. cd build 3. cmake [flags] ../ 4. make -j 10 This will expand the directory structure as follows: gronor |- src (source directory with sub-directories) |- include (directory with a small number of include files) |- scripts (directory with scripts) |- aux (directory with auxiliary programs) |- molcas (directory with OpenMolcas interfaced programs) |- examples (directory with full OpenMolcas/GronOR examples) |- CMakeLists.txt (the cmake build file) |- build ----|- bin (directory with the gronor binary) |- lib (directory with the gronor libraries) |- CMakeFiles (cmake files crated during build) |- CTestConfig.cmake (ctest configuration file) The scripts sub-directory contains compile scripts specific to certain computer systems: juwels_compile JSC Juwels-Booster compile script linux_compile Generic Linuc Workstation compile script maginet_compile URV Maginet compile script summit_compile OLCF Summit compile script vega_compile IZUM Vega compile script The following rules need to be followed for the src sub-directories: 1. program main source code in a sub-directory with the same name as the program 2. library files in a sub-directory will be in a single library file Build flags are any of the following -DMPI=ON is the default as GronOR requires a minimum of two MPI ranks to run -DACC=ON will activate OpenACC directives -DOMPTGT=ON will activate OpenMP offload directives -DCUSOLVER=ON will activate the CUSOLVER QR solvers and requires -DACC=ON -DCUSOLVERJ=ON will activate the CUSOLVER QR and Jacobi solvers and requires -DACC=ON -DMKL=ON will enable the Intel MKL library -DOMP=ON will activate OpenMP directives JSC Juwels-Booster specific setup requirements: module load CMake module load NVHPC module load CUDA module load ParaStationMPI export FC=mpif90 export CC=mpicc export CXX=mpic++ CSCS Piz Daint specific setup requirements: module swap PrgEnv-gnu PrgEnv-pgi export CUDAHOME=/opt/nvidia/cudatoolkit10.2/10.2.89_3.28-7.0.2.1_2.17__g52c0314 export CUDA_HOME=/opt/nvidia/cudatoolkit10.2/10.2.89_3.28-7.0.2.1_2.17__g52c0314 OLCF Summit specific setup requirements: module load cmake module swap xl pgi module load cuda setenv MPI_INCLUDE $MPI_ROOT/include setenv MPI_LIB $MPI_ROOT/lib setenv LD_LIBRARY_PATH $MPI_ROOT/lib:$LD_LIBRARY_PATH OLCF Frontier specific setup requirements: module load PrgEnv-cray-amd module load craype-accel-amd-gfx90a module load rocm module load cmake setenv OLCF_HIPFORT_ROOT /lustre/orion/world-shared/stf006/reubendb/sw/frontier/hipfort/cce_15.0.1-rocm_5.3.0 setenv PE_MPICH_GTL_DIR_amd_gfx90a "-L${CRAY_MPICH_ROOTDIR}/gtl/lib" setenv PE_MPICH_GTL_LIBS_amd_gfx90a "-lmpi_gtl_hsa" setenv CRAY_CPU_TARGET "x86-64" setenv LD_LIBRARY_PATH ${CRAY_LD_LIBRARY_PATH}:${LD_LIBRARY_PATH} GronOR has been built and tested with the following compilers: Cray 8.3.3 GCC 8.5.0 IBM XL 16.1.1 Intel 19.1.2, 2024.0, 2024.1, 2024.2 NVIDIA HPC-SDK 20.7, 20.9, 20.11, 22.07, 22.09, 23.11, 24.1, 24.5, 24.9 PGI 19.9, 19.10, 20.1 GronOR is interfaced to OpenMolcas for multi-reference fragment wave functions and integrals. OpenMolcas is an open source quantum chemistry software package for multiconfigurational approaches, and is available at