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,
Marc
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Received on Mon Apr 16 2012 - 09:00:03 PDT
