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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