[gmx-users] error in g_wham

Justin Lemkul jalemkul at vt.edu
Fri Feb 7 14:26:33 CET 2014

On 2/7/14, 6:18 AM, Arunima Shilpi wrote:
> Hello sir,
> I followed the tutorial for umbrella_sampling to calculate Potential Mean
> Force (PMF) between the protein and ligand.
> While I followed the comand
> g_wham -it tpr-files.dat -if pullf-files.dat -o -hist -unit kCal
> It shows the error as Segmentation fault (core dumped)
> I request you to kindly guide to debug the error.

There's not really anything to go on here.  Does the seg fault happen 
immediately?  That would suggest something is wrong with your input files.  Does 
WHAM try to run for a while before the seg fault?  That would suggest you're 
probably running out of memory.  Without more information (and ideally a gdb 
backtrace), it's hard to pinpoint what's wrong.



Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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