[gmx-users] GROMACS in parallel on a multicore PC?

[Vasilii Artyukhov]

Hi everybody,

Sorry for a somewhat technical question, but I'd like to know which is the
best way to run GROMACS on a SMP machine (in particular, a multicore PC).
The (known) points of interest are:

- Does GROMACS support multithreaded execution & how efficient is it?

- Should I rather use some kind of MPI & which (LAM/Open/MPICH) is better &
why?

Surely, there's always the option to run two serial jobs instead with a
greater efficiency, but having some means to boost the single job
performance by something like 1.9x would be very useful...

Thanks in advance,

Vasilii
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