[gmx-users] fail at Grid routine?

[Anton Feenstra]

Makoto Yoneya wrote:
> 
> Hi all:
> 
> I've got the following log at the end of my failed mdrun_d job.
> 
> Grid: 6 x 6 x 11 cells
> Grid: 6 x 6 x 12 cells
> Grid: 6 x 6 x 11 cells
> Grid: 6 x 6 x 12 cells
> Grid: 6 x 6 x 11 cells
> Grid: 6 x 6 x 12 cells
> Grid: 6 x 6 x 11 cells
> Fatal error: ci = 421 should be in 0 .. 395 [FILE nsgrid.c, LINE 214]
> 
> How can I avoid this error?

This looks like an exploding box to me. mdrun tries to capture this
before it gets out of hand, but might fail to do so. Have a look at
what your temperature, pressure, box size and energies are doing just
before the crash...

-- 
Groetjes,

Anton
 ________ ___________________________________________________________
|        | Anton Feenstra                                            |
| .      | Dept. of Pharmacochemistry - Free University Amsterdam    |
| |----  | De Boelelaan 1083 - 1081 HV Amsterdam - The Netherlands   |
| |----  | Tel: +31 20 44 47608 - Fax: +31 20 44 47610               |
| ' __   | Feenstra at chem.vu.nl - http://www.chem.vu.nl/afdelingen/FAR|
|  /  \  |-----------------------------------------------------------|
| (    ) | Dept. of Biophysical Chemistry - University of Groningen  |
|  \__/  | Nijenborgh 4 - 9747 AG Groningen - The Netherlands        |
|   __   | Tel +31 50 363 4327 - Fax +31 50 363 4800                 |
|  /  \  | K.A.Feenstra at chem.rug.nl - http://md.chem.rug.nl/~anton   |
| (    ) |-----------------------------------------------------------|
|  \__/  | "Out Of Register Space (Ugh)" (Vi)                        |
|________|___________________________________________________________|