Nwchem

Installed versions

Resource	Version
Dardel/cpe23.12	7.0.2

General information

NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters. For more information see: http://www.nwchem-sw.org

How to use

Example run script: Note that this script edits the input template "input_template" and replaces <<++SCRDIR++>> by the actual scratch directory

# scratch_dir <<++SCRDIR++>>

Troubleshooting

A workaround for the error

MemRegister in mem_register; err 3

is to set

export ONESIDED_USE_UDREG=1