akohlmey/lammps-omp — Issue #2: Avoid force communication
Author: akohlmey
Created: 2012-03-07 22:49:34+00:00
State: open

Rather than broadcasting all forces to all nodes at the end of the colvars calculation, create an instance of the colvars proxy (and the corresponding module) on each MPI task and also collect all coordinates everywhere. Then all colvar modules would run in parallel and produce the same result and then the forces don't need to be communicated.

Problem: output files have to be turned off.
Problem: there may be divergence due to random number generators or ???