Closed Ithanil closed 5 years ago
Tweaked the step size adjustment and equilibration routines to take advantage of the improved sampling accuracy when running MCI multi-threaded via MPI. Also walker step sizes are now kept identical among MPI threads.
Tweaked the step size adjustment and equilibration routines to take advantage of the improved sampling accuracy when running MCI multi-threaded via MPI. Also walker step sizes are now kept identical among MPI threads.