[gmx-users] Pressure coupling appears to produce errors on the P655+ aix 5.2

David van der Spoel spoel at xray.bmc.uu.se
Wed Aug 2 09:06:47 CEST 2006

Arthur Roberts wrote:
> Hi, All,
> I would like to thank Carsten Kutzner, Erik Lindahl,
> and David van der Spoel for their advise with my
> previous problem with not getting any data with mdrun.
>  It turned out to be due to the fourier spacing and
> the PME order.  In addition, David van der Spoel's
> suggestion of using a water shell was quite useful for
> troubleshooting.
> I have a new problem:
> When pressure coupling is used with mdrun, I get the
> following error: 
> Step 209  Warning: pressure scaling more than 1%, mu:
> 1.02233 1.02233 1.02233
> I tried lengthening the tau_p to 4, but it didn't help
> as recommended for a similar problem in the mail
> archives.

is the system well minimized and equilibrated?
you can try running without pressure coupling for a while.
then you can try running without PME for testing only..

> Details of the problem can be found here:
> http://cetus.mchem.washington.edu/pub/supercomputer/Pressure%20causes%20errors.html
> Best wishes,
> Art
> University of Washington
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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
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://folding.bmc.uu.se

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