IMM group members can use the JCHEM software package also on CSC supercomputers. Here are the instructions to get it running.
1) You need to be a member of the Unix group anttikar (ask Antti to add you to correct project)
2) Add the following four lines in the end of .bashrc file in your home directory (~/.bashrc):
# Remove CSC modules
# Add JCHEM modules
3) Create a file called .modules fin your home directory and include the following contents in it:
# User-specific .modules file
module load jchem crystal/17-1.0.2 chemtools/1.0
There are also further instructions for editing .modules file (you typically want to include the most used software modules in the file)
4) Log out, log in, and JCHEM should be working (try to execute jmod)
Note that you cannot use normal CSC modules if you are using the JCHEM software package. If you want to use the normal CSC modules, just comment out the lines added to .bashrc in step (1) above and log in again.
5) When submitting jobs at Puhti, you need to use SLURM parameter --account=<projectID> as follows:
jsub --account=anttikar -np 12 -q small -t 60 cry si_cF8_alpha_pbe0_tzvpp.d12
IMPORTANT information for MPPcrystal jobs on Puhti
MPPcrystal jobs on Puhti MUST use the standard diagonalization method. So, the final block of the input section must include the following keywords:
Hopefully, the divide-and-conquer diagonalization will work after some updates to the MPI libraries.