From: Josh Vermaas (vermaasj_at_msu.edu)
Date: Thu Jun 24 2021 - 15:21:01 CDT
One recommendation I would make is to fetch the source from
https://urldefense.com/v3/__https://gitlab.com/tcbgUIUC/namd__;!!DZ3fjg!sVnR-VkbFz2CimbS9lhfT1U2oru1gBLmuFmpDwoZb1u-BHeZop13V649Dw1nyw-CkA$ . The bugs mentioned about energy
conservation are fixed in the master branch there. If rocfft.h can't be
found, either there is no ROCm library installed, or AMD changed the
directory layout *again*. The NAMD config file looks in /opt/rocm for
the rocm installation, however that may not be where it was installed on
your system. If this is the case, you'll need to set the --rocm-prefix
argument.
-Josh
On 6/24/21 3:58 PM, jing liang wrote:
> I fetched the NAMD source code from the link:
> http://www.ks.uiuc.edu/Research/namd/alpha/2.15_amdhip/
> <https://urldefense.com/v3/__http://www.ks.uiuc.edu/Research/namd/alpha/2.15_amdhip/__;!!HXCxUKc!mTSBnVcKgph85ZxeUaK1kWcLQlPdo8R4iwA5HC6v3f6pCuqWoCXnyRj9ryJ7c7I$>
>
> and followed the BuildInstructions.md. I could build charm++ single
> node. Then, I tried to build NAMD:
>
> cd Linux-x86_64-g++.hip
> make -j8
>
> but I got the error:
> In file included from src/ComputePmeCUDAMgr.C:12:
> src/CudaPmeSolverUtil.h:11:10: fatal error: rocfft.h: No such file or
> directory
> #include <rocfft.h>
>
> do you have any comments about this?
>
>
>
>
>
> El mié, 23 jun 2021 a las 12:08, jing liang (<jingliang2015_at_gmail.com
> <mailto:jingliang2015_at_gmail.com>>) escribió:
>
> Hi,
>
> I saw a thread on this mailing list about compiling NAMD on AMD
> GPUs and
> it said that there was a problem with energy conservation. Is
> there an update
> on this? Could the same alpha version be used?
>
> http://www.ks.uiuc.edu/Research/namd/alpha/2.15_amdhip/
> <https://urldefense.com/v3/__http://www.ks.uiuc.edu/Research/namd/alpha/2.15_amdhip/__;!!HXCxUKc!mTSBnVcKgph85ZxeUaK1kWcLQlPdo8R4iwA5HC6v3f6pCuqWoCXnyRj9ryJ7c7I$>
>
> thanks.
>
-- Josh Vermaas vermaasj_at_msu.edu Assistant Professor, Plant Research Laboratory and Biochemistry and Molecular Biology Michigan State University https://urldefense.com/v3/__https://prl.natsci.msu.edu/people/faculty/josh-vermaas/__;!!DZ3fjg!sVnR-VkbFz2CimbS9lhfT1U2oru1gBLmuFmpDwoZb1u-BHeZop13V649Dw2t8A8EcA$
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