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?
Actually, if you mean only "three" water molecules, the problem is
likely to be that the fftw grid interpolation will fail if there is not
at least one something per something (can't remember, check the archives
if you care). Try doing a system of reasonable size.
Mark
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