These are special scripts prepared by system administrators to run individual versions of a given program. The scripts are prepared to properly configure the work environment (load required modules, set environmental variables, allocate resources, select the required software version, etc.). Available scripts are in the format:sub-<program_name>-<version_number>, which should be run exclusively on the access node ui.wcss.pl.
Their current list can be found below:
sub- sub-cpmd-4.3 sub-namd-2.14
sub-abaqus sub-cpmd-4.3.new sub-nwchem-7.0.2
sub-abaqus-2021 sub-crystal sub-orca
sub-abaqus-2023 sub-crystal-17_1.0.2 sub-orca-4.2.1
sub-abinit sub-dalton sub-orca-5.0.2
sub-abinit-9.4.1 sub-dalton-2020 sub-orca-5.0.3
sub-adf-2021.102 sub-dirac sub-orca-5.0.3-xtb-6.5.0
sub-ams-2022.103 sub-dirac-19 sub-orca-5.0.4
sub-cfour sub-dirac-22 sub-r
sub-cfour-2.1 sub-fds-6.7.6 sub-r-4.1.0
sub-cfour-2.1-new sub-fluent-2023 sub-raspa
sub-cfour-2.1.old sub-gaussian sub-raspa-2.0
sub-cfour-2.1-serial sub-gaussian-2016-C.01 sub-sprkkr8.6.0-local
sub-cfx-2022r1 sub-gromacs sub-turbomole
sub-comsol-5.6 sub-gromacs-2021 sub-turbomole-7.6
sub-comsol-5.6-llm sub-kkrgen8.6.0 sub-vasp
sub-comsol-6.0 sub-kkrscf8.6.0 sub-vasp-5.4.4
sub-comsol-6.0-llm sub-matlab sub-vasp-6.2.0
sub-comsol-6.1 sub-matlab-R2021a sub-vasp-6.4.0
sub-comsol-6.1-llm sub-matlab-R2022b
sub-cp2k-8.1 sub-namd
To view the help of a particular script, simply enter its name and click the ENTER button. Example for the script for the software sub-matlab-R2022b:
login@ui: ~ $ sub-matlab-R2022b
Usage: /usr/local/bin/bem2/sub-matlab-R2022b [PARAMETERS] INPUT_FILE MOLECULE_FILE
Parameters:
-p | --partition PARTITION Set partition (queue). Default = normal
-n | --nodes NODES Set number of nodes. Default = 1
-c | --cores CORES Up to 48. Default = 1
-m | --memory MEMORY In GB, up to 390 (must be integer value). Default = 1
-t | --time TIME_LIMIT In hours. Default = 1