[gmx-users] Hyper-threading Gromacs 5.0.1

[Johnny Lu]

that 8-20% performance increase was for gromacs 4.6.5

On Wed, Sep 10, 2014 at 9:52 PM, Johnny Lu <johnny.lu128 at gmail.com> wrote:

> 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.
>