Re: NAMD3 Multiple Instances

From: David Hardy (dhardy_at_ks.uiuc.edu)
Date: Wed Feb 03 2021 - 14:37:58 CST

Hi RPS,

Yes, it is certainly possible to run three instances of NAMD 3 (with CUDASOAintegrate on) at the same time. When running with CUDASOAintegrate, you do not need much CPU core support. Ultimately, how much CPU core support depends on the size of your system, but for system sizes of a few thousand atoms, you shouldn’t need more than one core per GPU, and probably not more than four CPU cores for systems as large as one million atoms. You will need to set +devices so that the simultaneous jobs do not try to use all of the GPUs or the same GPU.

Best regards,
Dave

> On Feb 3, 2021, at 11:50 AM, Raman Preet Singh <ramanpreetsingh_at_hotmail.com> wrote:
>
> Hi All,
>
> I have a quick question on NAMD3.
>
> I have 3 GPUs in my workstation. Is it advisable to run 3 jobs simultaneously on different GPUs using NAMD3? Or should one job be run at a time?
>
> Should the +devices argument be used to define which job runs on which GPU?
>
> Any specific things to look at (if multiple jobs are run simultaneously) except those mentioned on the NAMD3 download page (CUDASOAintegrate and margin)?
>
> Thanks in advance.
>
> RPS
>
>
>
>

This archive was generated by hypermail 2.1.6 : Fri Dec 31 2021 - 23:17:10 CST