[gmx-users] mdrun crash when -np 8, not when -np 4
spoel at xray.bmc.uu.se
Mon Aug 25 09:17:01 CEST 2003
On Mon, 2003-08-25 at 08:42, Malcolm Gillies wrote:
> On Fri, 2003-08-22 at 16:48, David van der Spoel wrote:
> > On Fri, 2003-08-22 at 04:35, Malcolm Gillies wrote:
> > > I have an mdrun job which crashes when I attempt to run it over 8
> > > processors, but which appears to run fine with 4 processors. Any
> > > suggestions?
> > Could it be that you have no water left on processor 0 (which is where I
> > presume that the problem occurs)?
> > This is a known bug, which has not been resolved completely yet.
> Indeed, there are no water molecules left on processor 0:
> There are 0 optimized solvent molecules on node 0
> There are 0 optimized water molecules on node 0
> Is there a workaround for this problem?
Apart from reducing the number of processors, no.
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Dr. David van der Spoel, Dept. of Cell and Molecular Biology
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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