[gmx-users] Threading in GROMACS

Jussi Lehtola jussi.lehtola at helsinki.fi
Fri Sep 26 08:20:20 CEST 2008

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.
Jussi Lehtola, FM, Tohtorikoulutettava
Fysiikan laitos, Helsingin Yliopisto
jussi.lehtola at helsinki.fi, p. 191 50632
Mr. Jussi Lehtola, M. Sc., Doctoral Student
Department of Physics, University of Helsinki, Finland
jussi.lehtola at helsinki.fi

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