[gmx-users] Re: g_wham
jalemkul at vt.edu
Mon Oct 1 02:32:25 CEST 2012
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See comments below.
On 9/30/12 2:09 PM, Chris Shuck wrote:
> I'm hoping you can help me with this. I was running umbrella sampling and was
> having an issue. In running g_wham I get this error:
> Program g_wham, VERSION 4.5.5
> Source code file: futil.c, line: 459
> File input/output error:
> For more information and tips for troubleshooting, please check the GROMACS
> website at http://www.gromacs.org/Documentation/Errors
> I used the following command:
> g_wham -it umb.dat -if pullf.dat -o -hist -unit kCal
> umb.dat contains:
> ... etc
> pullf.dat contains:
> Now, the issue I may be experiencing could be due to what I have in the folder.
> I do not have the TRR files in this folder, only GRO, XTC, and XVG files. Is
> that an issue? I was under the impression that g_wham does not require TRR or
> LOG files. Can you shed any light on this issue?
I/O errors suggest you do not have sufficient read/write permissions on the
working directory or perhaps enough disk space.
You do not need anything beyond .tpr and and .xvg files in the working
directory. From your description, it seems you do not have the .tpr files
there, so that could be one potential problem, but I would expect a different
error message in that case.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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