NAMD 2.9 CUDA multicore, single machine

From: Brett T. Hannigan (
Date: Fri Jun 22 2012 - 13:04:34 CDT

When using NAMD 2.8 CUDA, I could run on my local machine using multiple
cores by using charmrun.
*charmrun ++local +p3 namd2 +idlepoll simulation.conf*
However, when I downloaded NAMD 2.9 and tried the same thing, it dies
"FATAL ERROR: Unknown command-line option ++local"

It looks like the charmrun included in the NAMD 2.9 CUDA is a simple script
as described for the MPI version, while the charmrun in the 2.8 CUDA
version I downloaded is an actual binary. Any suggestions on what the
proper thing to do here is?

For the time being, I downloaded the non-CUDA NAMD 2.9, which has a binary
version of charmrun, and I'm trying using that charmrun with the CUDA
namd2, but I'm not sure if it's proper to mix and match like that...

Brett T. Hannigan
8011 Ardleigh St.
Philadelphia, PA 19118

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