Hi, Do you have no cut-off's and nstlist set to 0? That's the only case where I could see that checkpoints are missing. If that's the case, please file a bugzilla so we don't forget to fix this for 4.5.2.
PS -cpnum has nothing to do with this. I guess it's the bCPT = assignment in md.c that only gets set at NS steps or the last step. Berk > Date: Fri, 10 Sep 2010 11:08:26 -0400 > From: jalem...@vt.edu > To: gmx-users@gromacs.org > Subject: [gmx-users] Checkpoint files not being written > > > Hi All, > > I don't know if this is a new (intended) feature or a bug, so I figured I'd > ask > :) I'm running version 4.5.1 to do some implicit solvent simulations. What > I've noticed is that, no matter how long the simulation runs, I only ever get > a > checkpoint file at the end of the simulation, and thus the checkpoint > interval > (which I have left at the default value of 15) is ignored. All the > simulations > I've done are sufficiently long (at least one hour) such that they should > have > produced checkpoint files according to this interval. > > Could this issue be related to the introduction of the -cpnum flag, which is > set > to "no" by default? I've poked around a bit in the mdrun code, but I easily > lose my place trying to trace what's going on. I've tried specifically > adding > -cpnum to my mdrun command line, but still I am not receiving any > intermediate > checkpoint files at the requested -cpt interval. > > -Justin > > -- > ======================================== > > Justin A. Lemkul > Ph.D. Candidate > ICTAS Doctoral Scholar > MILES-IGERT Trainee > Department of Biochemistry > Virginia Tech > Blacksburg, VA > jalemkul[at]vt.edu | (540) 231-9080 > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin > > ======================================== > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
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