Re: Utilising the GPU in NAMD((NVIDIA CUDA acceleration) in windows

From: Roessler, Bryan C (roessler_at_uab.edu)
Date: Thu Feb 21 2019 - 09:32:46 CST

Do you have CUDA installed with a requisite NVIDIA driver and are running the NAMD CUDA version? If so, what are the outputs of `nvidia-smi`?

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From: owner-namd-l_at_ks.uiuc.edu <owner-namd-l_at_ks.uiuc.edu> on behalf of Denish Poudyal <qrystal45_at_gmail.com>
Sent: Thursday, February 21, 2019 8:59:29 AM
To: NAMD list
Subject: namd-l: Utilising the GPU in NAMD((NVIDIA CUDA acceleration) in windows

I have a system with NVIDIA's Quadra K420 GPU & 12 CPU cores, and while using the cmd like
namd2 +idlepoll +p10 <.conf file>
I am still seeing GPU usage around 1 % and CPU usage around 90%. How can I employ gpu in this simulation? Obviously, we dont have GTXs so trying to use what we've got. What in the code is missing to force Quadro to get involved with this NAMD simulation?
Denish Poudyal
CDPTU, Nepal

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