Re: 3.0alpha9 CUDA version

From: Vermaas, Josh (
Date: Thu Mar 11 2021 - 19:27:53 CST

Hi Michael,

I have NAMD3 running with CUDA 10 on my cluster. I got a copy of the
source from gitlab.;!!DZ3fjg!oGE0nGoRal7nV7lEzLdJsLjX376iV7WJNvSe9ZFp002XAcmFUzLWKQHR4L21njhdHA$

It is in the devel branch, and it tagged as 3.0a9. I have compilation
instructions that are what I used (or at least what I think I used from
memory) on github.;!!DZ3fjg!oGE0nGoRal7nV7lEzLdJsLjX376iV7WJNvSe9ZFp002XAcmFUzLWKQHR4L3sGWKUNA$

Compilation with NAMD3 from there is basically the same as it would be
anywhere else. You need charm++ compiled, followed by NAMD itself. The
hardest part for me was actually sorting out which of the many openMPI
implementations installed on the cluster had the PMI backend so I could
just call srun if I wanted to do replica exchange stuff.


On 3/11/21 7:42 PM, Michael Von Domaros wrote:
> Hi everyone,
> It appears that the namd 3 alpha 9 builds now require CUDA 11.0 (or
> something even newer? not sure.) Is this absolutely necessary? I'm
> asking because our compute cluster is stuck with CUDA 10 and CUDA 10
> compatible device drivers, because a pretty substantial software stack
> has been compiled against this version. The admins are somewhat
> hesitant to update the device drivers, because they don't think that
> running CUDA 10 apps with newer device drivers will be flawless.
> So, long story short: Could NAMD3 be compiled against CUDA 10? If so,
> is there any way to access the source code? As far as I can tell, only
> source codes for the 2.x series and nightly snapshots are available.
> Thanks a bunch,
> Michael

Josh Vermaas
Assistant Professor, MSU-DOE Plant Research Lab and Department of Biochemisty and Molecular Biology;!!DZ3fjg!oGE0nGoRal7nV7lEzLdJsLjX376iV7WJNvSe9ZFp002XAcmFUzLWKQHR4L3lIBscZA$ 

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