[gmx-users] Hyper-threading Gromacs 5.0.1

[Johnny Lu]

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

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.