[gmx-users] mpi run in Gromacs

Selina Nawaz Selina.Nawaz at postgrad.manchester.ac.uk
Wed Mar 2 11:54:08 CET 2011

Hi, I am a Phd student studying polymer membranes.

I have installed Gromacs version 4.5.2 on our department cluster and attempted to run a simulations on a DPPC bilayer membranes taken from the tielleman website.
I have set the system up in an NPT ensemble using a semi-isotropic pressure coupling.
The simulation seems to run perfect in serial however I am having problems to run the simulation in parallel.
I understand that this version of Gromacs uses threading to parallelise the system. I wanted to know whether it is possible to run this using openmpi and if not how do i use this thread base parallelisation.

Many Thanks

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20110302/d30d5754/attachment.html>

More information about the gromacs.org_gmx-users mailing list