[gmx-users] trjconv and "Floating point exception"
Dr. Vitaly Chaban
vvchaban at gmail.com
Mon Sep 23 17:39:03 CEST 2013
Dr. Vitaly V. Chaban
On Mon, Sep 23, 2013 at 2:10 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
> On 9/23/13 6:41 AM, Dr. Vitaly Chaban wrote:
>> Using trjconv -f traj.xtc -o confout.gro -dump 15000000, I routinely
>> get the following error:
>> Select a group: 0
>> Selected 0: 'System'
>> Reading frame 0 time 0.000
>> Precision of traj.xtc is 0.004 (nm)
>> Using output precision of 0.001 (nm)
>> Back Off! I just backed up confout.gro to ./#confout.gro.1#
>> Reading frame 17000 time 5100000.000 Floating point exception (core
> Looks like a corruption in the trajectory. What does gmxcheck say about
gmxcheck -f traj.xtc
Reading frame 17000 time 5100000.000 Killed
>> Can you bypass the frame using -b and dump out the desired frame?
No. The process comes to 5.1 ms and is killed.
> 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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