[gmx-users] PME error in gromacs-3.3.1

Mark Abraham Mark.Abraham at anu.edu.au
Fri Dec 15 00:25:47 CET 2006

Yuhui Li wrote:
> Hi, all
> I installed gromacs-3.3.1 recently and tested a system consisting only 
> thress water molecules. When I use coulombtype = Cut-off, it works well, 
> but if I use coulombtype = PME, there was a segmentation fault. I have 
> checked the maillist archives and found that some people had the same 
> problem in gromacs-3.3. From their instruction, the new pme.c file was 
> tried and   pme_order = 4 was set, but the problem is still there. Do 
> you have idea about this problem?

No, that problem is fixed in 3.3.1.

I expect there is a problem with the installation of your fftw 
libraries.. I suggest you do a make clean, do configure again, and make 


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