[gmx-users] Problem with PME

David van der Spoel spoel at xray.bmc.uu.se
Wed Feb 22 14:13:34 CET 2006

S. Srikrishna wrote:
> Dear David
>> And did you compile gromacs and fftw yourself?
> No. System admisitrator did that. If it is a installation problem even 
> with coloumbtype "cut-off" it shouldnt work.
> And PME works some times with integrator "md".

Sometimes there can be problems with multiple installed FFTW libraries, 
i.e. you link against one library and use another.

It is difficult to debug, but the installation is the first suspect. If 
you say it sometimes works, does it work reproducibly? If not you might 
have a hardware problem.

> Regards
> Srikrishna
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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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