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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