2 ms·
Even in Molecular dynamics, there's dl_poly, for instance. Other things that come to mind in Fortran apart from nwchem are cp2k and castep. Somewhere under htt
by gnufx 9y ago
Even in Molecular dynamics, there's dl_poly, for instance. Other things that come to mind in Fortran apart from nwchem are cp2k and castep.
Somewhere under http://www.archer.ac.uk http://www.archer.ac.uk, there's a summary of the time used by various codes on that UK "Tier 1" system.