From: Joseph Farran (jfarran_at_uci.edu)
Date: Tue Jul 28 2020 - 12:41:18 CDT
I have sent numerous email asking to please remove me from these lists. Majordomo auto removal is not working.I am retired and don't need this anymore.JosephSent from my Samsung Galaxy smartphone.
-------- Original message --------From: Ashkan Shekaari <shekaari_at_email.kntu.ac.ir> Date: 7/28/20 5:34 AM (GMT-08:00) To: namd-l <namd-l_at_ks.uiuc.edu>, Roshan Shrestha <roshanpra_at_gmail.com> Subject: Re: namd-l: Slow performance over multi-core processor and CUDA build 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, IranFrom: "Roshan Shrestha" <roshanpra_at_gmail.com>To: "namd-l" <namd-l_at_ks.uiuc.edu>Sent: Tuesday, July 28, 2020 2:31:14 PMSubject: namd-l: Slow performance over multi-core processor and CUDA buildHi 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 ShresthaM.Sc (Physics)Central Department of Physics, Tribhuvan UniversityKathmandu, Nepal
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