[gmx-users] g_wham error in umbrella simulation

[Ming Tang]

Thanks for your advice.
I just checked. There is no empty line at the end of the .dat files.

-----Original Message-----
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se [mailto:gromacs.org_gmx-users-bounces at maillist.sys.kth.se] On Behalf Of Kortzak, Daniel
Sent: Monday, 20 April 2015 8:01 PM
To: gromacs.org_gmx-users at maillist.sys.kth.se
Subject: [gmx-users] g_wham error in umbrella simulation

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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