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 to interface with OpenMolcas) |- examples (directory with full OpenMolcas/GronOR examples) |- CMakeLists.txt (the cmake build file) |- CTestConfig.cmake (ctest configuration file) JSC Juwels-Booster specific setup 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 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 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 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 to interface with OpenMolcas) |- 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 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 -DOPENACC=ON will activate OpenACC directives interpreted by PGI/NVIDIA compilers -DCUSOLVER=ON will activate the CUSOLVER QR solvers and requires -DOPENACC=ON -DCUSOLVERJ=ON will activate the CUSOLVER QR and Jacobi solvers and requires -DOPENACC=ON -DMKL=ON will enable the Intel MKL library -DOPENMP=ON will activate OpenMP directives GronOR has been built and tested with the following compilers: Intel 19.1.2 PGI 19.9, 19.10, 20.1 IBM XL 16.1.1 NVIDIA HPC-SDK 20.7, 20.9
GronOR

Software Installation

GronOR can be downloaded from the GitLab repository:

git clone git@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) |- CMakeLists.txt (the cmake build 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) |- 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) 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 -DOPENACC=ON will activate OpenACC directives interpreted by PGI/NVIDIA compilers -DCUSOLVER=ON will activate the CUSOLVER solvers and requires -DOPENACC=ON -DCUSOLVERJ=ON will activate the CUSOLVER Jacobi solvers and requires - DOPENACC=ON -DMKL=ON will enable the Intel MKL library -DOPENMP=ON will activate OpenMP directives GronOR has been built and tested with the following compilers: Intel 19.1.2 PGI 19.9, 19.10, 20.1 IBM XL 16.1.1 NVIDIA HPC-SDK 20.7, 20.9
GronOR

Collaboration of the University of Groningen, Oak Ridge National Laboratory and University Rovira i Virgili