[AMBER] AMBER12 QM/MM: is d-orbital code going to be parallelized?

From: Marc van der Kamp <marcvanderkamp.gmail.com>
Date: Mon, 16 Apr 2012 16:57:39 +0100

Dear developers,

An important reason for me to upgrade to AMBER12 was the availability of
MNDO type Hamiltonians with d-orbitals for QM/MM (in particular AM1/d).
Unfortunately, my first test-run with sander.MPI told me:

SANDER BOMB in subroutine sander()

 Using d orbitals but the d orbital code is not parallelized.

 Please run in serial.

The message is clear, but I'd love to run this in parallel, as QM/MM MD
will take a looong time on a single processor.
Is work underway to parallelize the d orbital code?
If so, that would be great!
And would there be an approximate ETA for this? (e.g. weeks, months or
years from now?)

Many thanks in advance,
AMBER mailing list
Received on Mon Apr 16 2012 - 09:00:03 PDT
Custom Search