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

Andreas Kring akring at fys.ku.dk
Tue Nov 4 13:44:21 CET 2008

Andreas Kring skrev:
> 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:

Sorry... forgot to write which commands I used:

$ grompp_d -c system.gro -p topol.top -f steep.mdp

followed by

$ mpirun -np 4 mdrun_d

I have no problems running in parallel in version 3.3.3.


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