[gmx-users] magic number error

David spoel at xray.bmc.uu.se
Mon Jun 17 18:16:48 CEST 2002

On Mon, 2002-06-17 at 18:20, Erik Lindahl wrote:
> > similar message apperars in other simulations.
> > Each simulation is a molecular dynamic of a 36 residue protein in
> > explicit water using PME in gromacs 3.0.5.
> > what does it mean?  How could I resolve this problem?
> > thak you in advance
> Did you fill your disk during the runs, or have you had a disk crash, 
> system crash or something?
This is probably a case of the PME problem that I solved recently.
Giacomo has a dodecahedron for box and uses PME. I will fix it in the
stable branch as well. For others listening: there is a bug in PME that
occurs sometimes, but *only* when using triclinic (i.e. not rectangular
boxes) and when you have molecules that are more than half the box in

XTC errors occur usually when either the disk is full, or the system is

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://zorn.bmc.uu.se/~spoel

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