[gmx-users] Restart -append
jalemkul at vt.edu
Wed Aug 26 22:15:43 CEST 2015
On 8/26/15 4:07 PM, Johnny Lu wrote:
> Dear Users,
> Simulation crashed.
> Gromacs 5.1 wrote last check point at about 4 min before the crash.
> Restart with mdrun -cpi (last check point file) -append
> Will the -append option get rid of the data for those 4 min between the
> last check point written and the crash?
Yes, you can only resume from that time point that was saved in the .cpt file
passed to -cpi. Anything that happened after that is overwritten.
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