[gmx-users] v4.5b2 error specifically on 16 cores with npme 6

Roland Schulz roland at utk.edu
Tue Aug 3 01:24:11 CEST 2010


do you mind to send Berk and me the tpr file (off-list)? There seems to be a
problem with the new 2D PME. I probably won't have time to fix it till
Thursday though.


On Mon, Aug 2, 2010 at 6:12 PM, <chris.neale at utoronto.ca> wrote:

> Dear all:
> I have an explicit solvent peptide-in-bilayer system taht also used the
> pull-code.
> This system runs fine on 8 cores in a single box with v4.0.7 and 4.5b2. It
> also runs fine on 16 cores IB for v4.0.7 but not 4.5b2. In the later case, I
> get an exit from mdrun (see below). I have also attached also the .mdp
> options. The strange thing is that I can the system run fine on 56 cores IB.
> In table form:
>  8 cores v4.0.7  ok
>  8 cores v4.5b2  ok
> 16 cores v4.0.7  ok
> 16 cores v4.5b2  <--- failure
> 56 cores v4.0.7  ok
> 56 cores v4.5b2  ok
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