VMD-L Mailing List

From: Josh Vermaas (joshua.vermaas_at_gmail.com)
Date: Sun Mar 15 2020 - 14:58:45 CDT

There are some NAMD features that aren't ported to GPUs, and pair
interaction calculations are one such feature. In addition to the GPU
executable you have, download the multicore build without CUDA, and run the
pair interaction calculations with that executable.
-Josh

On Sun, Mar 15, 2020, 3:10 PM Adupa Vasista <adupavasista_at_gmail.com> wrote:

> Hi, I am using NAMD version 2.13 (Linux-x86_64-multicore-CUDA
> <https://www.ks.uiuc.edu/Development/Download/download.cgi?UserID=&AccessCode=&ArchiveID=1566> (NVIDIA
> CUDA acceleration). I tried to run a NAMD ENERGY calculation and got the
> error: *Pair interaction calculation is not supported in CUDA version. *
>
> Is there any workaround for this? Or Is there anything more to do while
> installation. I just declared the global path for the executable in
> *.bashrc *
>
> Thank you.
>