[gmx-users] Energy minimization error by GMX 4.0.4
Mark.Abraham at anu.edu.au
Thu May 7 01:59:27 CEST 2009
Yanmei Song wrote:
> Dear All:
> I just installed the gmx_4.0.4 double precision.
> When I do EM, the grompp_d command has no problem. However after I
> submit the job, it gives me the following error. Anyone can tell me what
> is the problem which may cause that?
You're using a new .tpr with an old mdrun.
> By the way, in 4.0.4, it can only
> use 4 CPU, right?
>Can we still specify how much CPU we want to use by -np?
As an argument to mdrun yes, as an argument to grompp, no.
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