Page tree
Skip to end of metadata
Go to start of metadata

The JCHEM software package can also be used on CSC supercomputers. Here are the instructions to get it running.

Puhti supercluster (currently only for project_2001559)

1) You should be a member of the project group project_2001559 (ask Antti)

2) Add the following two lines in the end of .bash_profile file in your home directory (~/.bash_profile):

# Set project group
newgrp project_2001559

3) Add the following two lines in the end of .bashrc file in your home directory (~/.bashrc):

module purge
. /projappl/project_2001559/chem/jchem.sh

3) Create a file called .modules fin your home directory and include the following contents in it:

# Template for a user-specific .modules file
# - Should be copied to ~/.modules
# - Must be executable by both csh- and sh-type shells
#
# Antti Karttunen (antti.j.karttunen@iki.fi)
#
# First version: 2009-12-20
# Current version: 2012-05-04
#
# An empty module load string works for module initcmds
# as long as there is a trailing space after "load"
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 the two lines added to .bashrc and log in again.

5) When submitting jobs at Puhti, you need to use SLURM parameter --account=<projectID> as follows:

jsub --account=project_2001559 -np 12 -q small -t 60 cry si_cF8_alpha_pbe0_tzvpp.d12

Other parameters are the same as described elsewhere in the guide. A list of the available partitions can be found from the CSC user guide.

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:

MPP
STDIAG

Hopefully the divide-and-conquer diagonalization will work after some updates to the MPI libraries.

  • No labels