From: Ashkan Shekaari (shekaari_at_email.kntu.ac.ir)
Date: Tue Jul 28 2020 - 07:25:29 CDT
Dear Roshan,
DO NOT USE GPU along with cpu- hyperthreading
-- All the best, Ashkan Shekaari, Ph.D Candidate in Solid State Physics, K. N. Toosi University of Technology, Tehran, Iran From: "Roshan Shrestha" <roshanpra_at_gmail.com> To: "namd-l" <namd-l_at_ks.uiuc.edu> Sent: Tuesday, July 28, 2020 2:31:14 PM Subject: namd-l: Slow performance over multi-core processor and CUDA build Hi everyone, I have a system with i7 9700k 8 core processor and rtx 2070 Nvidia GPU. My namd is cuda build; but I am extremely disappointed with its performance as it gives me like 0.21 ns/ day while with the same system gromacs give me the performance of more than 300 ns/day. I really can't fathom what's the issue here as namd2 is using the GPU when I see the GPU processes using nvidia-smi. The command I typically use to run the simulation is: namd2 +p8 .... .conf | tee .... .log Do I need to specify anything extra in the command? or in my configuration file. Thanks. With best regards -- Roshan Shrestha M.Sc (Physics) Central Department of Physics, Tribhuvan University Kathmandu, Nepal
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