[gmx-users] Threading in GROMACS

[Jussi Lehtola]

Zitat von "Jagan Mohan" <o.jagan at gmail.com>:
> Hello,
> Just wanted to know if GROMACS 3.3.3 supports multi threading that is can
> run four instances of mdrun in the same machine which has 4 cores...

You can run GROMACS in parallel with MPI, which is much more  
efficient. Any decent distribution has OpenMPI packages, in  
RHEL/Fedora install the packages openmpi{,-libs,-devel} and configure  
GROMACS with the MPI switch.
-- 
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Jussi Lehtola, FM, Tohtorikoulutettava
Fysiikan laitos, Helsingin Yliopisto
jussi.lehtola at helsinki.fi, p. 191 50632
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Mr. Jussi Lehtola, M. Sc., Doctoral Student
Department of Physics, University of Helsinki, Finland
jussi.lehtola at helsinki.fi
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