From: Josh Vermaas (vermaasj_at_msu.edu)
Date: Fri Jun 25 2021 - 08:18:02 CDT
Oooh... Indeed I see that on all of the development platforms I was
working on, the rocfft package was installed by default to a reasonable
location. For me, the headers I needed were under
/opt/rocm/rocfft/include. There is not currently a switch to
independently set where rocfft lives, but I've made changes in gitlab to
accommodate this: https://urldefense.com/v3/__https://gitlab.com/tcbgUIUC/namd/-/tree/rocfftprefix__;!!DZ3fjg!ubh99n1khEsCNU0gR4-JsIgfmJYdWm6DvGoW54IOasVxuW7FSR1Lsnz23fv5xZHtBg$
-Josh
On 6/25/21 12:27 AM, jing liang wrote:
> Hi,
>
> rocm is installed in "/proc/rocm" but not rocfft. I guess the
> rocfft library is this one:
> https://urldefense.com/v3/__https://github.com/ROCmSoftwarePlatform/rocFFT__;!!DZ3fjg!ubh99n1khEsCNU0gR4-JsIgfmJYdWm6DvGoW54IOasVxuW7FSR1Lsnz23fvAgKx2Zg$
> <https://urldefense.com/v3/__https://github.com/ROCmSoftwarePlatform/rocFFT__;!!HXCxUKc!kmY_jwUPnMW-bsPsF3y7LuTE06vJIaJ8QUmXB5XXSDLKtHQcyrIgBBA0Q0N_aRA$>
> ?
> I can only install that library in my home because rocm was installed
> by the sys admin. In this case, changing the argument --rocm-prefix
> would change the whole location of rocm right? Is there a specific
> switch for changing the location of the rocfft library only?
>
> thanks.
>
>
> El jue, 24 jun 2021 a las 22:21, Josh Vermaas (<vermaasj_at_msu.edu
> <mailto:vermaasj_at_msu.edu>>) escribió:
>
> One recommendation I would make is to fetch the source from
> https://urldefense.com/v3/__https://gitlab.com/tcbgUIUC/namd__;!!DZ3fjg!ubh99n1khEsCNU0gR4-JsIgfmJYdWm6DvGoW54IOasVxuW7FSR1Lsnz23ftor6Y_gQ$
> <https://urldefense.com/v3/__https://gitlab.com/tcbgUIUC/namd__;!!HXCxUKc!kmY_jwUPnMW-bsPsF3y7LuTE06vJIaJ8QUmXB5XXSDLKtHQcyrIgBBA0tUX4V8Y$>.
> The bugs mentioned about energy conservation are fixed in the
> master branch there. If rocfft.h can't be found, either there is
> no ROCm library installed, or AMD changed the directory layout
> *again*. The NAMD config file looks in /opt/rocm for the rocm
> installation, however that may not be where it was installed on
> your system. If this is the case, you'll need to set the
> --rocm-prefix argument.
>
> -Josh
>
> On 6/24/21 3:58 PM, jing liang wrote:
>> I fetched the NAMD source code from the link:
>> http://www.ks.uiuc.edu/Research/namd/alpha/2.15_amdhip/
>> <https://urldefense.com/v3/__http://www.ks.uiuc.edu/Research/namd/alpha/2.15_amdhip/__;!!HXCxUKc!mTSBnVcKgph85ZxeUaK1kWcLQlPdo8R4iwA5HC6v3f6pCuqWoCXnyRj9ryJ7c7I$>
>>
>> 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$>
>>
>> thanks.
>>
> --
> Josh Vermaas
>
> vermaasj_at_msu.edu <mailto:vermaasj_at_msu.edu>
> Assistant Professor, Plant Research Laboratory and Biochemistry and Molecular Biology
> Michigan State University
> https://urldefense.com/v3/__https://prl.natsci.msu.edu/people/faculty/josh-vermaas/__;!!DZ3fjg!ubh99n1khEsCNU0gR4-JsIgfmJYdWm6DvGoW54IOasVxuW7FSR1Lsnz23furVWECDA$ <https://urldefense.com/v3/__https://prl.natsci.msu.edu/people/faculty/josh-vermaas/__;!!DZ3fjg!ubh99n1khEsCNU0gR4-JsIgfmJYdWm6DvGoW54IOasVxuW7FSR1Lsnz23furVWECDA$ >
>
-- 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!ubh99n1khEsCNU0gR4-JsIgfmJYdWm6DvGoW54IOasVxuW7FSR1Lsnz23furVWECDA$
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