[gmx-users] neighborsearching in semiisotropic systems
h.loeffler at dl.ac.uk
Tue Jun 3 17:50:29 CEST 2008
On Tue, 2008-06-03 at 17:26 +0200, Till Rudack wrote:
> Dear Justin,
> the system is well minimized. I performed a steepest descent
> minimization followed by a conjugate gradient minimization and then
> minimize it again with steepest descent. The problem occurred after 3ns
> or in the second run after 5ns so I do not think it is a problem of
> minimization .
I did not check single vs. double precision but I have problems on
certain multi-processor systems. When I move my jobs to a different
hardware they typically run without further problems.
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