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.
Regards
Andreas
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