[CP2K-user] [CP2K:22423] Re: Is it possible to compile Cp2k-2026.2 using AOCC, AOCL, and OpenMPI?

[yis...@163.com]

Thank you for your response. I believe CP2K's computational efficiency is 
already sufficiently high. The reason I used AOCC and AOCL to compile CP2K 
was simply to see if it could run even faster. I noticed on GitHub that the 
developers are already working hard to improve CP2K's functionality, so I 
won't raise this as a feature request.
在2026年8月12日星期三 UTC+8 23:34:11<Zilong He> 写道：

> The truncated error message in the .txt points to problems for 
> s-dftd3/src/dftd3/api.f90 from the tblite subproject simple-dftd3. Thus, 
> it is worth following the instructions for a CMake-based build of 
> simple-dftd3 
> <https://dftd3.readthedocs.io/en/latest/installation.html#cmake-based-build> 
> with the compiler to see if the behavior can be reproduced.
>
> I have no experience with AOCC, but there is a wild guess of mine after 
> seeing the source file in the original repository 
> <https://github.com/dftd3/simple-dftd3/blame/a25531005ceda936b61fe7ef8f3896eeca1da75f/src/dftd3/api.f90>: 
> somehow, the AOCC deemed some ampersands for fortran line 
> breaking/continuing as "syntax error at or near identifier namespace" and 
> could not resolve the name and argument specifications for the subroutines 
> and functions in api.f90. Sucha hypothesis can be tested just by 
> compiling a very tiny fortran program from the Internet. If this is 
> confirmed, create an issue at the simple-dftd3 repository for help.
>
> With these in mind, I think it is unlikely to see actions or patches on 
> the CP2K's (or tblite's) side to address it. Whether or not the CP2K 
> developers would like to track AOCC/AOCL support explicitly with dedicated 
> regression tests is a separate question.
> On Monday, July 27, 2026 at 7:55:39 PM UTC+8 Johann Pototschnig wrote:
>
>> If you don't need GFN2-xTB tblite can be deactivated. 
>> Otherwise you could try to install it yourself beforehand to deal with 
>> the error. 
>>
>> Do you know which compilers are used in dftd3?
>> How do you install CP2K? Via spack or the toolchain?
>>
>>
>> On Monday, July 27, 2026 at 3:00:32 AM UTC+2 yis... at 163.com wrote:
>>
>>> To the Cp2k Developers:
>>>
>>> Hello,
>>>
>>> I am still a beginner with Cp2k. A couple of days ago, I successfully 
>>> compiled VASP 6.x using AOCC, AOCL, and OpenMPI. In my tests, I found that 
>>> this compilation combination indeed provides performance benefits on AMD 
>>> ZEN3 platforms, resulting in faster computation.
>>>
>>> Therefore, I would like to ask whether it is also possible to compile 
>>> Cp2k 2026.2 using AOCC, AOCL, and OpenMPI. Recently, during my compilation 
>>> attempts, I keep encountering errors at the tblite compilation step. The 
>>> specific error messages are attached for your reference. Could you please 
>>> take a look and offer some suggestions on how to resolve this issue?
>>>
>>> Thank you very much for your time and help.
>>>
>>>                                                              Sincerely,
>>>                                                                yisichi
>>>
>>

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