[gmx-users] something wrong with BlueGene/P

Tsjerk Wassenaar tsjerkw at gmail.com
Fri Sep 28 19:08:26 CEST 2012

Hi Kai,

I would suggest running (Berendsen) NpT equilibration with a large tau_p,
followed by a few cycles in which you lower tau_p.

Hope it helps,


On Sep 28, 2012 2:53 PM, "Matthew Zwier" <mczwier at gmail.com> wrote:

Hi Kai,

A system that is marginally stable frequently succeeds in propagating
on one machine and fails on another.  I've observed this even between
Xeon and Opteron systems, which is fairly minor architectural
difference. Since your system works in NVT but not NPT, this would
seem to imply that the high pressure conditions are at fault. You may
not be able to get away with a 2 fs timestep here. Try 1 fs or even
0.5 fs and see what happens.


On Wed, Sep 26, 2012 at 7:51 AM, Bao Kai <paeanball at gmail.com> wrote: > Hi,
all, > > I did many sim...

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