[CP2K-user] [CP2K:22389] Re: Is it possible to compile Cp2k-2026.2 using AOCC, AOCL, and OpenMPI?

[Zilong He]

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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