Dear Steve,
I need to run NEB on large systems, because of which I find the property of "max one processor per replica" quite limiting.
Is this feature under development? If not, I'd like to work on getting an NEB replica to run on more than 1 processor.
Also am I missing any obvious challenges? Any pointers in this direction would be appreciated.
Regards,
Anirban
It’s on the to-do list, but there are several challenges.
Mostly to do with how atoms are communicated between
2 replicas that may have atoms owned by different processors.
Steve
Dear Steve,
I need to run NEB on large systems, because of which I find the property
of "max one processor per replica" quite limiting.
Is this feature under development? If not, I'd like to work on getting
an NEB replica to run on more than 1 processor.Also am I missing any obvious challenges? Any pointers in this direction
would be appreciated.
i don't know to how many processors per replica you want to scale, but as
a stopgap measure, you could use multi-threading via the USER-OMP package.
please also note, that for larger atom counts NEB is not going to work so
well unless you immobilize those atoms, and then it would most likely not
necessary to include many of those atoms.
axel.