4 ms·
Specifically, if we're talking about UK solid-state physics/materials science, some combination of CASTEP, ONETEP, SIESTA, ABINIT and maybe VASP. I'd expect th
by adw 8y ago
Specifically, if we're talking about UK solid-state physics/materials science, some combination of CASTEP, ONETEP, SIESTA, ABINIT and maybe VASP.
I'd expect there to be a bunch of GROMACS/CHARMM time for the protein-folders too.
- gnufx 8y agoVASP is likely to be top. I've not seen much use of abinit. Gromacs, charmm, and siesta don't use Fortran. See also cp2k, elk, quantum espresso, nwchem, and dl_poly, amongst others, which do, and are common. Gaussian is unfortunately common, and I think is Fortran. That's on top of important Fortran codes in ocean and meteorological modelling, and engineering. https://www.archer.ac.uk/status/codes/ https://www.archer.ac.uk/status/codes/ has a lot of "other", partly because they don't log what actually runs with whatever is in the Cray compute node kernel which would do a similar job to audit, for instance.
- adw 8y agoSIESTA is absolutely Fortran. I wrote Fortran which is part of it. :)