VMD-L Mailing List

From: John Keller (jwkeller_at_alaska.edu)
Date: Wed Oct 07 2020 - 18:49:51 CDT

Further info: QwikMD runs fine with the multi-core, non-CUDA NAMD
installed. (NAMD_Git-2020-09-21_Linux-x86_64-multicore). So the problem is
related to the GPU, or the CUDA version. BTW, using 24 threads, the 1ubq
simulation runs at about 90 ns/day.
John K.

On Wed, Oct 7, 2020 at 1:31 PM John Keller <jwkeller_at_alaska.edu> wrote:

> Hi All,
> Running the QwikMD tutorial starting with 1ubq.pdb, several repeated
> simulations have lasted 2 -20 psec before exiting with an error. "IMD
> connection ended unexpectedly." "2" processors were chosen after hitting
> Start MD Simulation.
>
> This is a workstation with CentOS 8.2, 24-core Threadripper with SMT, 128
> GB memory, GTX 980 with nvidia driver 155.23.05 and CUDA v 11.1. Same
> result whether or not ASLR is turned on.
>
> VMD 1.9.3 CUDA8-OptiX4-OSRay111p1, NAMD Git-2020-09-21
> Linux-x86_64-multicore-CUDA, and qwikmd_beta are installed.
>
> Do I have the correct versions of VMD/NAMD/QwikMD?
> John Keller
> Department of Chemistry & Biochemistry
> University of Alaska Fairbanks
>
>