[gmx-users] Re: Energy minimization error by GMX 4.0.4

[Yanmei Song]

Also I have checked that it works well in gmx_3.3.3. Anyone can tell me what
is the problem ?  Thanks!

On Wed, May 6, 2009 at 1:47 PM, Yanmei Song <ysong30 at asu.edu> 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? 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?
>
> Reading file /home/ysong30/pdm80/em.tpr, VERSION 4.0.4 (double precision)
>
> -------------------------------------------------------
> Program mdrun, VERSION 3.3.3
> Source code file: tpxio.c, line: 1192
>
> Fatal error:
> reading tpx file (/home/ysong30/pdm80/em.tpr) version 58 with version 40
> program
>
>
> --
> Yanmei Song
> Department of Chemical Engineering
> ASU
>



-- 
Yanmei Song
Department of Chemical Engineering
ASU
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