[gmx-developers] git gromacs and -dlb

[Carsten Kutzner]

On Jun 28, 2010, at 10:23 AM, hess at sbc.su.se wrote:

> Hi,
> 
> But does dlb get turned on at some point without -dlb?
> 
Apparently not, at least not in the runs I just looked at. 

Carsten

> Berk
> 
>> Hi,
>> 
>> there appears to be an issue with the -dlb flag when turned on
>> from the very beginning in mdrun. For at least two different
>> MD systems (incl. dppc with PME) I get errors like
>> 
>> Fatal error:
>> 248 particles communicated to PME node 3 are more than 2/3 times the
>> cut-off out of the domain decomposition cell of their charge group in
>> dimension y.
>> 
>> when started with
>> mpirun -np 4 mdrun -s ../tpr/ap_1ps.tpr -dlb yes.
>> 
>> With -dlb no everything works fine.
>> 
>> Carsten
>> 
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> 
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--
Dr. Carsten Kutzner
Max Planck Institute for Biophysical Chemistry
Theoretical and Computational Biophysics
Am Fassberg 11, 37077 Goettingen, Germany
Tel. +49-551-2012313, Fax: +49-551-2012302
http://www.mpibpc.mpg.de/home/grubmueller/ihp/ckutzne