Hi Vasilii,
Vasilii Artyukhov wrote: > 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? As far as I know this is planned, but not supported yet. > > - Should I rather use some kind of MPI & which (LAM/Open/MPICH) is > better & why? Yes. This is the way to go. On an SMP box you will probably not see large differences between the different MPI implementations, but why not try a few? My own experience is that LAM tends to be the fastest, partly due to the memory mangager it uses. Carsten > 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 > > > ------------------------------------------------------------------------ > > _______________________________________________ > gmx-users mailing list [email protected] > http://www.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php -- Dr. Carsten Kutzner Max Planck Institute for Biophysical Chemistry Theoretical and Computational Biophysics Department Am Fassberg 11 37077 Goettingen, Germany Tel. +49-551-2012313, Fax: +49-551-2012302 http://www.mpibpc.mpg.de/research/dep/grubmueller/ http://www.gwdg.de/~ckutzne _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
