[gmx-users] mdrun : fatal error with 8 CPUs

[Anton Feenstra]

sophie.vilarem at laposte.net wrote:

> Hi,
> 
> I've got a fatal error (Fatal error: ci = -2147483648 should
> be in 0 .. 1727 [FILE nsgrid.c, LINE 210]) when I try to run
> Gromacs on 8 CPUs, on a xeon cluster (bi-processors,
> MPICH-1.2.5). It ran without any problem on 1, 2 and 4 CPUs.
> Can anybody help me please?

Would this be the 'protein with no water on CPU0' problem?
There is a bug that causes mdrun to fail if on the first CPU
there is only protein, and all water is devided over the other
CPU's This may happen in your case for 8 CPU's but not (yet)
for 4 CPU's. Check the archives for a fix (you may need to
patch).


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|(   |   )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands   |
| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610           |
|             | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/       |
|             | "If You See Me Getting High, Knock Me Down"           |
|             | (Red Hot Chili Peppers)                               |
|_____________|_______________________________________________________|