[gmx-users] still seg faults with the beta on Mac OSX G4
David van der Spoel
spoel at xray.bmc.uu.se
Wed Nov 20 11:45:20 CET 2002
On Wed, 2002-11-20 at 11:26, nicolis at guideo.fr wrote:
> Hello again,
> I did some testing with the beta version from the ftp server and still have seg
> I tried an mdrun job which reproducibly stops with Segmentation fault after
> 461170 steps, without any other message on screen or in the log.
> I tried to continue from the last frame written (400000) and I was surprised to
> see that I go further than the initial crash, but not till the end. The continuation
> job crashes after 220692 steps still with a segmentation fault but this time I have
> also a "Warning: pressure scaling more than 1%, mu: 1.06463 1.06463
> 1.06463" in the log, strange after a total of 620692 steps with quite stable
> density, pressure, energies etc...
the warning suggests there are physical problems anyway. DO you use too
strong P coupling? FOr isotropic scaling I usually recommend 1 ps, for
anisotropic larger (maybe 4 ps).
If the error is reproducible it most likely isn't the hardware...
Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576, 75123 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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