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

[Arthur Roberts]

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.

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