From: 张驭洲 (zhangyuzhou15_at_mails.ucas.edu.cn)
Date: Thu Mar 11 2021 - 21:29:17 CST
I wonder if there is any release of HIP version of the namd 3 ?
> 发件人: "Vermaas, Josh" <vermaasj_at_msu.edu>
> 发送时间: 2021-03-12 09:27:53 (星期五)
> 收件人: "namd-l_at_ks.uiuc.edu" <namd-l_at_ks.uiuc.edu>, "Michael Von Domaros" <mvondoma_at_uci.edu>
> 主题: Re: namd-l: 3.0alpha9 CUDA version
> Hi Michael,
> I have NAMD3 running with CUDA 10 on my cluster. I got a copy of the
> source from gitlab.
> 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.
> 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
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