Re: NAMD on AMD GPU

From: jing liang (jingliang2015_at_gmail.com)
Date: Thu Jun 24 2021 - 14:58:57 CDT

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I fetched the NAMD source code from the link:
http://www.ks.uiuc.edu/Research/namd/alpha/2.15_amdhip/
and followed the BuildInstructions.md. I could build charm++ single node.
Then, I tried to build NAMD:

cd Linux-x86_64-g++.hip
make -j8

but I got the error:
In file included from src/ComputePmeCUDAMgr.C:12:
src/CudaPmeSolverUtil.h:11:10: fatal error: rocfft.h: No such file or
directory
 #include <rocfft.h>

do you have any comments about this?

El mié, 23 jun 2021 a las 12:08, jing liang (<jingliang2015_at_gmail.com>)
escribió:

> Hi,
>
> I saw a thread on this mailing list about compiling NAMD on AMD GPUs and
> it said that there was a problem with energy conservation. Is there an
> update
> on this? Could the same alpha version be used?
>
> http://www.ks.uiuc.edu/Research/namd/alpha/2.15_amdhip/
>
> thanks.
>
>

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