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 jalem...@outerbanks.umaryland.edu | (410) 706-7441 http://mackerell.umaryland.edu/~jalemkul ================================================== -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
