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

Vasilii Artyukhov darth.vasya at gmail.com
Wed Nov 21 12:33:03 CET 2007

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 &

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,

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20071121/6fdf0ecf/attachment.html>

More information about the gromacs.org_gmx-users mailing list