[gmx-users] CVS version

Sukit Leekumjorn leekumjo at vt.edu
Tue Mar 20 15:24:26 CET 2007

Dear Gmx-developer

This is regard to the CVS version.  I came across Erik Lindahl's 
presentation on Simulations of Membranes and Membrane Proteins from 
Gromacs Workshop at CSC.  At the end of the presentation, he mentioned 
that the membrane simulations can be scale up to >1000 CPUs in CVS.  If 
anyone have try this on the CVS version, could u please give me 
information on how to run this version of Gromacs.  I see that there are 
new options implemented in "mdrun" and -shuffle is removed from 
"grompp".  Below are the new options in "mdrun".

-dd vector  1 1 1  Domain decomposition grid, 1 is particle dec.
-npme    int      0  Number of separate nodes to be used for PME
-[no]cart   bool     no  Use a Cartesian communicator
-rdd   real      0  The minimum distance for DD communication
-[no]dlb   bool     no  Use dynamic load balancing


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