[gmx-users] GROMACS 4.6.7 not running on more than 16 MPI threads

Agnivo Gosai agnivogromacs14 at gmail.com
Fri Feb 27 02:47:32 CET 2015

Dear Users

Another question which baffles me is that why would mdrun_mpi not run in
more than 16 processes ? ( i.e. np > 16 in the PBS script )?
I see that my compilation of GROMACS runs on 2 nodes with 8 processes (
i.e. lnodes = 2 and ppn = 8). So the program can communicate between 2 or
more nodes. However there is no output when np = 24 or 32 and such like.
I dont get what is going on. I have contacted my university HPC group and
described the problem. Lets see what happens.

Thanks & Regards
Agnivo Gosai
Grad Student, Iowa State University.

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