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
Thanks,
Sukit
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