[gmx-users] Energy minimization error by GMX 4.0.4

Mark Abraham 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.


More information about the gromacs.org_gmx-users mailing list