Re: Re: 3.0alpha9 CUDA version

From: 张驭洲 (
Date: Thu Mar 11 2021 - 21:29:17 CST


I wonder if there is any release of HIP version of the namd 3 ?


> -----原始邮件-----
&gt; 发件人: "Vermaas, Josh" <>
&gt; 发送时间: 2021-03-12 09:27:53 (星期五)
&gt; 收件人: "" <>, "Michael Von Domaros" <>
&gt; 抄送:
&gt; 主题: Re: namd-l: 3.0alpha9 CUDA version
&gt; Hi Michael,
&gt; I have NAMD3 running with CUDA 10 on my cluster. I got a copy of the
&gt; source from gitlab.
&gt; It is in the devel branch, and it tagged as 3.0a9. I have compilation
&gt; instructions that are what I used (or at least what I think I used from
&gt; memory) on github.
&gt; Compilation with NAMD3 from there is basically the same as it would be
&gt; anywhere else. You need charm++ compiled, followed by NAMD itself. The
&gt; hardest part for me was actually sorting out which of the many openMPI
&gt; implementations installed on the cluster had the PMI backend so I could
&gt; just call srun if I wanted to do replica exchange stuff.
&gt; -Josh
&gt; On 3/11/21 7:42 PM, Michael Von Domaros wrote:
&gt; &gt; Hi everyone,
&gt; &gt;
&gt; &gt; It appears that the namd 3 alpha 9 builds now require CUDA 11.0 (or
&gt; &gt; something even newer? not sure.) Is this absolutely necessary? I'm
&gt; &gt; asking because our compute cluster is stuck with CUDA 10 and CUDA 10
&gt; &gt; compatible device drivers, because a pretty substantial software stack
&gt; &gt; has been compiled against this version. The admins are somewhat
&gt; &gt; hesitant to update the device drivers, because they don't think that
&gt; &gt; running CUDA 10 apps with newer device drivers will be flawless.
&gt; &gt;
&gt; &gt; So, long story short: Could NAMD3 be compiled against CUDA 10? If so,
&gt; &gt; is there any way to access the source code? As far as I can tell, only
&gt; &gt; source codes for the 2.x series and nightly snapshots are available.
&gt; &gt;
&gt; &gt; Thanks a bunch,
&gt; &gt; Michael
&gt; --
&gt; Josh Vermaas
&gt; Assistant Professor, MSU-DOE Plant Research Lab and Department of Biochemisty and Molecular Biology

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