[gmx-users] Command line extend npt

Justin Lemkul jalemkul at vt.edu
Wed Sep 14 20:02:59 CEST 2016

On 9/14/16 2:00 PM, Poncho Arvayo Zatarain wrote:
> Hello: This is my command lines when i want to extend to 50 ns: I´m using gpus
> gmx_gpu tpbconv -s npt.tpr -extend 50000 npt02.tpr
> gmx_gpu mdrun -v -deffnm npt02 -cpi npt.cpt
> And the program (Gromacs 5.0.2) says:
> Can not open file: npt02.tpr
> Also, in my carpet i only have the npt.tpr, not npt02.tpr. Do i need change npt02 for npt.tpr?

No, npt.tpr is your original run and therefore is not an extension.

You don't have npt02.tpr because your tpbconv command is invalid and should have 
failed with a fatal error.  Note the difference:

gmx_gpu tpbconv -s npt.tpr -extend 50000 -o npt02.tpr



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


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