[gmx-users] g_wham error analysis hangs

[Justin Lemkul]

On 8/5/13 8:21 AM, Magnus Andersson wrote:
>
>> What version of Gromacs are you using?  How many data points do you have in the full set?
>>
>> -Justin
>>
>
> Gromacs 4.6
>
> not sure what you mean by data points, but:
>
> dt                       = 0.002
> nsteps                   = 1000000
>

Not relevant, but the pull settings are (pull-nstfout and pull-nstxout).

> and total number of atoms in the system: 265,891
>
> # frames in g_wham = 30
>

This answers my question.  Not a lot of points, so there's no reason it should 
be hanging.

> What do you think?
>

I don't know of any g_wham-specific fixes that have taken place between 4.6 and 
4.6.3, but upgrading is the first thing to try.  Also note that there is no 
benefit to compiling the whole set of tools with MPI support; only mdrun uses 
MPI at present.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
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jalemkul at outerbanks.umaryland.edu | (410) 706-7441

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