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
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