Hello Justin, I see now why there aren't checkpoint files being produced. I guess I wanted to checkpoint files, in case the EM didn't converge in n steps, then I could keep going from that point instead of starting over with >n steps.
Thanks for the response. Yonatan On Fri, Jul 7, 2017 at 8:14 PM, Justin Lemkul <jalem...@vt.edu> wrote: > > > On 7/7/17 8:00 PM, Yonatan Zelnik wrote: > >> Hello, >> >> I am running an energy minimization script that works quite well, except >> that I can't find any of the checkpoint files that mdrun is supposed to >> provide. I've been looking through the docs for a while, and I can't seem >> to find a reason. I have tried the script on multiple systems, and >> multiple >> installations of gromacs (I am using 5.1.4 with MPI). >> >> Here is the mdrun command I am using: >> >> mdrun_sp -v -s em.tpr -o mintraj -g mdlog -c solvated.gro -x solvated_traj >> -cpo state.cpt -cpt 1. >> >> The -cpt 1 should give mean that a .cpt file is recorded every minute, but >> no file is found in the directory where I run the script from. mdrun works >> well otherwise. >> >> I'd appreciate any help. >> >> > Energy minimization doesn't produce checkpoint files. There's no point - > there are no velocities or state variables to save. > > -Justin > > -- > ================================================== > > 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 > > jalem...@outerbanks.umaryland.edu | (410) 706-7441 > http://mackerell.umaryland.edu/~jalemkul > > ================================================== > -- > Gromacs Users mailing list > > * Please search the archive at http://www.gromacs.org/Support > /Mailing_Lists/GMX-Users_List before posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- Yonatan Zelnik yonatanzel...@gmail.com 408.644.3931 -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.