[gmx-users] Energy minimization error by GMX 4.0.4

[Yanmei Song]

Thank you so much for all the helpful response.

On Wed, May 6, 2009 at 4:59 PM, Mark Abraham <Mark.Abraham at anu.edu.au>wrote:

> 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
>
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the www interface
> or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
>



-- 
Yanmei Song
Department of Chemical Engineering
ASU
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20090506/9e6cd177/attachment.html>