[gmx-users] simulation stopped , restart from end point but missing remaining time datas

Justin Lemkul jalemkul at vt.edu
Fri Dec 4 13:36:08 CET 2015

On 12/3/15 12:49 AM, Nikhil Maroli wrote:
> Dear all,
> im running a protein-ligand simulation for 100ns ,but it terminated at 60ns
> (by mistake i pressed ctl+c) so i gave this command to restart the
> simulation
> gmx mdrun -nt 30 -v  -s md_0_1.tpr -cpi md_0_1_prev.cpt -gpu_id 0
> now simulation is over after 100ns when im checking the output file
> md_0_1.xtc its having upto 60ns only
> log file also not updated
> it will be very helpful if anyone can help me out here

Appending is default behavior, but probably for some reason your run did not 
append.  There should be an additional set of files that contains the remainder 
of the time points, with file names like md_0_1.part0002.*



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


More information about the gromacs.org_gmx-users mailing list