[gmx-users] Gromacs-4.0: 4 CPUs crashes, works on 1 CPU
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
$ mpirun -np 4 mdrun_d
I have no problems running in parallel in version 3.3.3.
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