[gmx-users] GROMACS in parallel on a multicore PC?
darth.vasya at gmail.com
Wed Nov 21 12:33:03 CET 2007
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,
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