[gmx-users] Energy minimization error by GMX 4.0.4

[Mark Abraham]

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? 

No.

>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.

Mark