[gmx-users] TestBed in MPI not working

Jones de Andrade johannesrs at gmail.com
Tue May 12 04:26:11 CEST 2009

Hi Justin.

On Mon, May 11, 2009 at 11:10 PM, Justin A. Lemkul <jalemkul at vt.edu> wrote:

>  All of the above can be fixed by changing the appropriate .mdp option.

Yes, I agree. I'll try that. Probably that's what will solve that problem.
If that's ok, I'll send to the site a "revised" version of the test set. :)

> Known issue:
> http://bugzilla.gromacs.org/show_bug.cgi?id=313

Ok, this one I would never expect coming. Since 1-4 nonbonded interations
are pretty important (specially) on our studies here, does this error means
that I should get back to 4.0.3 version (which is reported to NOT yeld those
errors), or perharps even back to 3.3.3?

> Someone else just experienced this problem as well.  Probably needs to be
> looked into.  Look into thee contents of checkpot.out and checkvir.out to
> see if the results are similar to:
> http://www.gromacs.org/pipermail/gmx-users/2009-May/041696.html
> The problem there appeared to be a missing energy term (Vir-XX).

Again here: how to deal with this issue? Go back one revision in gromacs for
now, and report to bugzilla with all files this one? :)

Thanks a lot for all help. Looking forward for your answer.

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