[gmx-users] REMD Error

Jose Tusell jrta1981 at gmail.com
Sat Sep 3 07:08:46 CEST 2011


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.

Thanks,

Jose Tusell
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20110902/f0a69b75/attachment.html>


More information about the gromacs.org_gmx-users mailing list