[gmx-users] g_wham error in umbrella simulation

[yoochan]

Dear Mr. Kortzak,

I had same problems.

There could be many reasons, but in my case, I had some uncompleted jobs.

For instance,  umbrella137 could be terminated abnormally but you can have tpr, log and xvg  which are generated from uncompleted job.

Why don’t you check the results?

Regards

Yoochan
> On Apr 20, 2015, at 7:01 PM, Kortzak, Daniel <d.kortzak at fz-juelich.de> wrote:
> 
> Maybe some empty lines at the end of your .dat files.
> 
> Dear all,
> 
> I am doing an umbrella simulation, and come across the following error.
> 
> Command line:
>  g_wham -it tpr-files.dat -if pullf-files.dat -o -hist -unit kCal -b 2000
> 
> Found 27 tpr and 27 pull force files in tpr-files.dat and pullf-files.dat, respectively
> Reading 13 tpr and pullf files
> Automatic determination of boundaries...
> 
> -------------------------------------------------------
> Program g_wham, VERSION 5.0.4
> Source code file: /home/tm/Downloads/gromacs/src/gromacs/gmxana/gmx_wham.cpp, line: 1767
> 
> Fatal error:
> . Should be tpr, xvg, or pdo.0.tpr
> 
> For more information and tips for troubleshooting, please check the GROMACS
> website at http://www.gromacs.org/Documentation/Errors
> 
> tpr-files.dat:
> umbrella0.tpr
> umbrella137.tpr
> umbrella155.tpr
> umbrella163.tpr
> umbrella169.tpr
> umbrella174.tpr
> umbrella179.tpr
> umbrella185.tpr
> umbrella199.tpr
> umbrella206.tpr
> umbrella223.tpr
> umbrella239.tpr
> umbrella257.tpr
> umbrella275.tpr
> umbrella291.tpr
> umbrella308.tpr
> umbrella324.tpr
> umbrella344.tpr
> umbrella369.tpr
> umbrella383.tpr
> umbrella392.tpr
> umbrella422.tpr
> umbrella450.tpr
> umbrella463.tpr
> umbrella479.tpr
> umbrella497.tpr
> umbrella499.tpr
> 
> pullf-files.dat
> pullf0.xvg
> pullf137.xvg
> pullf155.xvg
> pullf163.xvg
> pullf169.xvg
> pullf174.xvg
> pullf179.xvg
> pullf185.xvg
> pullf199.xvg
> pullf206.xvg
> pullf223.xvg
> pullf239.xvg
> pullf257.xvg
> pullf275.xvg
> pullf291.xvg
> pullf308.xvg
> pullf324.xvg
> pullf344.xvg
> pullf369.xvg
> pullf383.xvg
> pullf392.xvg
> pullf422.xvg
> pullf450.xvg
> pullf463.xvg
> pullf479.xvg
> pullf497.xvg
> pullf499.xvg
> 
> I used this method several times before, and did not come across this problem. could anybody tell me where is the problem?
> Thanks
> 
> 
> 
> 
> 
> 
> 
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