Skip to content

Commit

Permalink
Updated GAMESS docs for USERSCR and SCR locations
Browse files Browse the repository at this point in the history
  • Loading branch information
heatherkellyucl committed Jun 18, 2024
1 parent 4ef0427 commit 4ec6f0c
Showing 1 changed file with 7 additions and 2 deletions.
9 changes: 7 additions & 2 deletions mkdocs-project-dir/docs/Software_Guides/Other_Software.md
Original file line number Diff line number Diff line change
Expand Up @@ -342,7 +342,12 @@ recon-all -openmp $NSLOTS -i sample-001.nii.gz -s bert -all

The General Atomic and Molecular Electronic Structure System (GAMESS) is a general ab initio quantum chemistry package.

The GAMESS module should be loaded once from a login node before submitting a job - this creates the `~/Scratch/gamess` directory for you which is used as `USERSCR` to write some scratch files during the job. If you don't want to keep these files and would prefer them to be written to `$TMPDIR` instead, you can put `export GAMESS_USERSCR=$TMPDIR` in your jobscript after the module load command.
The GAMESS module should be loaded once from a login node before submitting a job - this creates the `~/Scratch/gamess/randomLabel` directory for you which is used as `USERSCR` to write some scratch files during the job. If you don't want to keep these files and would prefer them to be written to `$TMPDIR` instead, you can put `export GAMESS_USERSCR=$TMPDIR` in your jobscript after the module load command.

It will also check whether this is a cluster with `$TMPDIR` available, and set `SCR` which is the
binary scratch directory to `$TMPDIR` if it exists and `~/Scratch/gamess/scr.randomLabel` if it
does not. You can also override this by adding `export GAMESS_SCR=` to any path you want it to use
in your jobscript after the module load command.

```
module unload compilers mpi
Expand All @@ -351,7 +356,7 @@ module load mpi/intel/2015/update3/intel
module load gamess/5Dec2014_R1/intel-2015-update2
# Optional: set where the USERSCR files go.
# By default, the module sets it to ~/Scratch/gamess
# By default, the module sets it to ~/Scratch/gamess/randomLabel
export GAMESS_USERSCR=$TMPDIR
rungms exam01.inp 00 $NSLOTS $(ppn)
Expand Down

0 comments on commit 4ec6f0c

Please sign in to comment.