Hi Mark, I just posted a bug on redmine for the remd problem that I encountered. I was as thorough as possible about how to recreate the bug, but if I forgot some crucial piece of information let me know and I will get it to you as soon as possible. Thanks for your time.
Jose Tusell On Sat, Sep 3, 2011 at 9:41 AM, Jose Tusell <jrta1...@gmail.com> wrote: > Mark, > > I've check the *.tpr files for inconsistencies in steps and init_step and > found that they are both the same. I'll file a bug report in redmine and > I'll attach all the necessary information about the initial setup. > > Jose R Tusell > > > On Fri, Sep 2, 2011 at 11:55 PM, Mark Abraham <mark.abra...@anu.edu.au>wrote: > >> On 3/09/2011 3:08 PM, Jose Tusell wrote: >> >>> I know this error has been reported before and Mark Abraham suggested to >>> file a bug report on redmine. While starting regular NPT remd on my system >>> I run into the following problem: >>> >>> init_step+nsteps is not equal for all subsystems >>> subsystem 0: 25000000 >>> subsystem 1: 0 >>> subsystem 2: 25000000 >>> subsystem 3: 0 >>> subsystem 4: 25000000 >>> subsystem 5: 0 >>> subsystem 6: 25000000 >>> subsystem 7: 0 >>> subsystem 8: 25000000 >>> subsystem 9: 0 >>> subsystem 10: 25000000 >>> subsystem 11: 0 >>> subsystem 12: 25000000 >>> >>> ------------------------------**------------------------- >>> Program mdrun_mpi_d, VERSION 4.5.4 >>> Source code file: main.c, line: 249 >>> >>> Fatal error: >>> The 64 subsystems are not compatible >>> >>> gmxdump gives the same nsteps and init_step. Let me know what you'd need >>> to file a bug on redmine. >>> >> >> A description of how to reproduce the problem, GROMACS version and input >> files to re-create the problem in a short run. Assuming you're not >> deliberately providing mismatching .tpr files, the question becomes how >> init_step + nsteps becomes different for the different .tpr files. That >> seems to be during grompp, since gmxdump agrees on the contents of the .tpr >> files. >> >> Mark >> -- >> gmx-users mailing list gmx-users@gromacs.org >> http://lists.gromacs.org/**mailman/listinfo/gmx-users<http://lists.gromacs.org/mailman/listinfo/gmx-users> >> Please search the archive at http://www.gromacs.org/** >> Support/Mailing_Lists/Search<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<http://www.gromacs.org/Support/Mailing_Lists> >> > >
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