[gmx-users] Gromacs-4.0: 4 CPUs crashes, works on 1 CPU

[Berk Hess]

Hi,

Could you file a bugzilla report and attach the tpr file?
Please also mention at what step you get this error
(run mdrun -v to get the step numbers).

Berk


> Date: Tue, 4 Nov 2008 13:36:59 +0100
> From: akring at fys.ku.dk
> To: gmx-users at gromacs.org
> Subject: [gmx-users] Gromacs-4.0: 4 CPUs crashes, works on 1 CPU
> 
> Hi all.
> 
> I have just installed GROMACS 4.0. My system consists of one hydroxide 
> ion and 999 polarizable water molecules. When the system is minimized 
> (using only one CPU) with a steepest descent minimizer, there are no 
> problems. But when I try to minimize exactly the same system using 4 or 
> 8 CPUs, I get the following error:
> 
> Reading file topol.tpr, VERSION 4.0 (double precision)
> Making 1D domain decomposition 4 x 1 x 1
> Steepest Descents:
>     Tolerance (Fmax)   =  1.00000e+01
>     Number of steps    =       100000
> 
> A list of missing interactions:
>            exclusions of  14987 missing     -1
> 
> -------------------------------------------------------
> Program mdrun4_d, VERSION 4.0
> Source code file: domdec_top.c, line: 337
> 
> Software inconsistency error:
> One or more interactions were multiple assigned in the domain decompostion
> -------------------------------------------------------
> 
> "Microsecond Here I Come" (P.J. Van Maaren)
> 
> Error on node 0, will try to stop all the nodes
> Halting parallel program mdrun4_d on CPU 0 out of 4
> 
> gcq#161: "Microsecond Here I Come" (P.J. Van Maaren)
> 
> Any ideas why this could be?
> 
> Regards
> Andreas
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