[gmx-users] g_wham error in umbrella simulation

[Justin Lemkul]

On 4/19/15 9:53 PM, Ming Tang wrote:
> 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
>

Is this a copy/paste problem or is this really what the line said?  The error 
message should be "Unknown file of type (something). Should be tpr, xvg, or 
pdo."  Note the "0.tpr" that is tacked on to the end and the lack of preceding 
text.  Any weird line endings in your tpr-files.dat file?  Check and run 
dos2unix if needed.  The presence of "0.tpr" somewhat suggests the very first 
line is causing a problem, even though it appears gmx wham understands how many 
files it should find; it just can't determine the right file names/types.

-Justin

> 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
>

-- 
==================================================

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

==================================================