From: Francesco Pietra (
Date: Fri Apr 26 2013 - 09:46:12 CDT

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.


francesco pietra

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