UCL-RITS
CRYSTAL23: Install latest version of CRYSTAL and check current UK Academic License Requirements
The current version of CRYSTAL on the clusters is CRYSTAL17 and it is installed as a reserved application (users need to be in the legcryst group). CRYSTAL23 is the latest version so we should update to this version. Note: CRYSTAL23 is supplied as binaries so may not run on RedHat 7.x.
We also need to check if the UK Academic License still requires us to install it as a reserved application. May need to contact Crystal Solutions about this: (https://www.crystalsolutions.eu/)
I've downloaded copies of the Linux CRYSTAL23 archives including a copy of the UK Academic License agreement to my iMac and then uploaded them to my Scratch on Myriad.
Looking at the binary archives for CRYSTAL23 I think we need OpenMPI 4.1.1 compiled with Intel 2022 compilers which we don't currently have.
I'm attempting to build OpenMPI 4.1.1 with the Intel 2022 compilers on Myriad.
./openmpi-4.1.1-intel-2022_install 2&1 | tee ~/Software/OpenMPI/openmpi-4.1.1-intel-2022_install.log-1
from the ccspapp account.
Build of OpenMPI 4.1.1 finished on Myriad - no obvious errors. Now building on Kathleen.
module file ready and uploaded to Myriad and Kathleen. Can now try and install Crystal 23.
I've got a build script for both the serial and the basic parallel versions of CRYSTAL23 which I've run on Kathleen from the ccspapp account:
cd /shared/ucl/apps/build_scripts/
./crystal23-1.0.1_install 2>&1 | tee ~/Software/CRYSTAL/crystal23-1.0.1_install.log-1
There were no obvious errors from the build and I've run some of the example test cases without errors including test11 which has results in the installation guide which match my example run.
Next step is to install a module file.
module file now uploaded to Kathleen. Use the following module commands to access CRYSTAL23:
module unload compilers mpi gcc-libs
module load gcc-libs/10.2.0
module load compilers/intel/2022.2
module load mpi/openmpi/4.1.1/intel-2022
module load crystal23/1.0.1/intel-2022
and then eg:
gerun Pcrystal
to run it where the file INPUT in the working directory contains the CRYSTAL23 commands.