Dear Votca Users,
I would like to solve the gromacs domain decomposition error on parallel
machine. I have asked Gromacs Users about the error. The final conclusion
is to choose the proper number of ranks. The option "-nt 27" needs to be
included in setting file. I have tried the following options.
<mdrun>
<opts>-nt 27</opts>
</mdrun>
However, it does not influence the domain decomposition.
I have tested standalone mode in my local machine. It works well. I have
looked at inverse.log file. It says "Running critical command 'csg_stat
--nt 8 --options /home/tmp/settings.xml --top topol.tpr --trj traj.xtc
--begin 10 --first-frame 0'. I think this is the key issue.
Therefore, how can I change csg_stat --nt "numbers" via setting.xml file?
Thank you.
Best regards,
Changwoon Jang,
Postdoctoral Research Fellow
Department of Chemical & Biological Engineering, Drexel University
3141 Chestnut Street, Philadelphia, PA 19104
Voice: (662) 617-2267
E-mail: [email protected]
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