[gmx-developers] Inconsistent force calculating result between generic kernel and interaction-specific kernel?

Mark Abraham mark.j.abraham at gmail.com
Sat Jun 8 12:46:21 CEST 2013

On Sat, Jun 8, 2013 at 1:44 AM, Mark Tianwu Zang <zangtw at gmail.com> wrote:

> Dear all,
> I have inserted only a few lines after update() in md.c to monitor how
> forces change after every step. My codes are very simple, just like:
> for i=0 to md->nalloc
>  fprintf f[i][0], f[i][1], f[i][2]

That seems like the hard way to do it, with nstfout available in the .mdp

However, I found the results of my output become quite different after
> exporting GMX_NB_GENERIC=1, which means the forces calculated by generic
> kernel and interaction-specific kernel are not the same. I am a little
> confused now.. It this phenomena quite normal or I ignored something
> important?

AFAIK the generic kernel should serve as a reference for the
interaction-specific kernels. If not, there might a problem to fix. Hard to
say without context.


Thanks a lot!
> -Mark
> --
> gmx-developers mailing list
> gmx-developers at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-developers
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-developers-request at gromacs.org.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20130608/15a40057/attachment.html>

More information about the gromacs.org_gmx-developers mailing list