[gmx-users] REMD - subsystems not compatible

[Per Larsson]

Thanks Mark for reminding me about the existence of the log files. 
Problem solved, the difference is clearly indicated (number of atoms, my stupid mistake. 

Cheers
/Per



> 24 apr. 2019 kl. 16:51 skrev Mark Abraham <mark.j.abraham at gmail.com>:
> 
> Hi,
> 
> Generally the REMD code has written some analysis to the log file above
> this error message that should provide context.
> 
> More generally, you can use gmx check to compare the .tpr files and observe
> that the differences between them are only what you expect.
> 
> Mark
> 
> On Wed, 24 Apr 2019 at 15:28, Per Larsson <larsson.r.per at gmail.com> wrote:
> 
>> Hi gmx-users,
>> 
>> I am trying to start a replica exchange simulation of a model peptide in
>> water, but can’t get it to run properly.
>> I have limited experience with REMD, so I thought I’d ask here for all the
>> rookie mistakes it is possible to do.
>> I have also seen the earlier discussions about the error message, but
>> those seemed to be related to restarts and/or continuations, rather than
>> not being able to run at all.
>> 
>> My gromacs version is 2016 (for compatibility reasons), and the exact
>> error message I get is this:
>> 
>> -------------------------------------------------------
>> Program:     gmx mdrun, version 2016.5
>> Source file: src/gromacs/mdlib/main.cpp (line 115)
>> MPI rank:    32 (out of 62)
>> 
>> Fatal error:
>> The 62 subsystems are not compatible
>> 
>> I followed Marks tutorial on the gromacs website and have a small
>> bash-script that loops over all desired temperatures, run equilibration
>> etc.
>> I then start the simulation like this:
>> 
>> $MPIRUN $GMX mdrun $ntmpi -ntomp $ntomp -deffnm sim -replex 500 -multidir
>> ~pfs/ferring/gnrh_aa/dipep_remd/sim*
>> 
>> What could be the source of this incompatibility?
>> 
>> Many thanks
>> /Per
>> 
>> 
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