Problem in Running CUDA-Enabled NAMD Via MOE software

From: Milad Lagzian (milad.lagzian_at_gmail.com)
Date: Fri Jun 07 2019 - 04:26:04 CDT

Hello,

We have a workstation equipped with AMD Ryzen 7 1700x (8 core-16 Threads),
Asus GTX 1050 TI 4GB strix and 24GB of RAM that runs on Windows 10 64bit.
As the Graphic card is CUDA enabled, we want to use CUDA-Enabled NAMD to
run MD on both CPU and GPU. We have also the latest MOE software (20190101)
that has an option to be used as a graphical UI for NAMD.

We have verified that the card is correctly installed and communicate with
CUDA driver free of error.
However, when running the simulation with the CUDA version of NAMD (ver.
2.13) through MOE software, only around 3% of the CPU and GPU were engaged.
When using non-CUDA NAMD, everything is perfectly OK and the CPU engaged up
to 95%.

What is wrong in our procedure?

Thank you

This archive was generated by hypermail 2.1.6 : Sun Nov 17 2019 - 23:20:56 CST