From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Fri Apr 26 2013 - 09:53:41 CDT
On Fri, Apr 26, 2013 at 4:46 PM, Francesco Pietra <chiendarret_at_gmail.com> wrote:
> This is to ask whether there is any plan to extend NAMD-CUDA to
> bias-exchange metadynamics, temperature-exchange metadynamics, and
> reconnaissance metadynamics. This is just to plan with my work.
> I was not careful enough to appreaciate that PLUMED-NAMD is at a single
> processor. I compiled NAMD2.9-CUDA4.0 with PLUMED1.3, including recon, and
> it seemed to run on multiple GPUs, by inserting commands for PLUMED into the
> NAMD conf file (just a "distance" job on a large protein I was engaged
> with). According to nvidia-smi, all GPUs were involved, and the log file
> showed PLUMED involved. Now, having been informed that PLUMED is at a single
> CPU with NAMD, it must have been fake success.
it is not fake, it just shows that you know little about parallel
programming, GPU acceleration, and code optimization.
> francesco pietra
-- Dr. Axel Kohlmeyer akohlmey_at_gmail.com http://goo.gl/1wk0 International Centre for Theoretical Physics, Trieste. Italy.
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