[gmx-users] g_wham error

[Justin Lemkul]

On 2/18/17 4:22 AM, QU Yuanyuan wrote:
> Hi,
>
>
> I am doing umbrella sampling for my system and want to use g_wham to calculate pmf. After I finished the umbrella sampling, I obtained 9 tpr and 9 pullf files. As instructed, I constructed tpr-files.dat and pullf-files.dat containing these 9 tpr filenames and 9 pullf filenames.
>
>
> However, when I run "g_wham -if -it -o -hist -unit kT ",it does not run correctly, it terminates with error:
>
>
> "Source code file: /opt/software/gromacs-5.0.5/src/gromacs/gmxana/gmx_wham.cpp, line: 1767
>
> Fatal error: .Should be tpr, xvg, or gdo."
>

Given this fragmented error message, either you're retyping incompletely (please 
just copy and paste) or it's a clue as to the problem.  The code should print 
out the offending file name.  If this is actually what you're getting, then your 
input in malformed in some way, but without seeing the actual contents it's 
impossible to say.  Make sure you're using normal Unix-style line endings.

-Justin

>
>
>
> Then I checked the source code file of gmx_wham.cpp line:1767, which is the function to check the file type.
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> I am confused as the filenames in the tpr-files.dat and pullf-files.dat I put are correct.
>
>
> Does anybody know what happened? Thanks very much!
>
>
> Bests,
> Yuanyuan
>
> --
> Research Associate
> School of Physics, Shandong University
>
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-- 
==================================================

Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

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