[gmx-users] Hyper-threading Gromacs 5.0.1

Johnny Lu johnny.lu128 at gmail.com
Thu Sep 11 03:52:49 CEST 2014

Is it a good idea to use 48 OpenMP thread, under 1 MPI thread on 24 Xeon

The mail list say such practice give about 8-20% performance increase

Should I try g_tune_pme when I searched for "imbalance" in the log file and
found nothing (24 OMP thread under 1 MPI thread on 24 Xeon Processor)? Or
is that done automatically?

Does gromacs support double precision calculation on GPU if the hardware
supports that?

The optimize fft option is also obsolete.

Thanks again.

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