[gmx-users] Option -shuffle, -sort, -np missing in grompp in version 4.0?

Martin Höfling martin.hoefling at gmx.de
Sat Oct 11 16:07:24 CEST 2008

Am Samstag, 11. Oktober 2008 schrieb Lee Soin:

> The command grompp used to have options -shuffle, -sort and -np, but it
> seems that they appear no more with version 4.0?

These options were used for particle decomposition in the tpr file. Gromacs 4 
default method is domain decomposition, but as far as I remember, PD is still  
optional. The options can be set during run-time so that a tpr input file 
itself is independent of the parallel setup during runtime (the output may 
depend upon the runtime environement). Thus you should find all options in 
mdrun. The -np switch isn't required anymore (for mpi).

Please correct me if I'm wrong...


More information about the gromacs.org_gmx-users mailing list