[gmx-users] Energy minimization error by GMX 4.0.4
ysong30 at asu.edu
Thu May 7 02:05:47 CEST 2009
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?
> 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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Department of Chemical Engineering
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