[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 
> faults.
> 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...

Groeten, David.
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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