<font size="4">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.</font><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2026年8月12日星期三 UTC+8 23:34:11<Zilong He> 写道：<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">The truncated error message in the .txt points to problems for <span style="color:rgb(0,0,0);white-space:pre-wrap"><font face="Courier New">s-dftd3/src/dftd3/api.f90</font> from the tblite subproject simple-dftd3. Thus, it is worth following the instructions for a <a href="https://dftd3.readthedocs.io/en/latest/installation.html#cmake-based-build" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://dftd3.readthedocs.io/en/latest/installation.html%23cmake-based-build&source=gmail&ust=1788778779364000&usg=AOvVaw1Gg1SsaSL3KzWK6DVTaA6m">CMake-based build of simple-dftd3</a> with the compiler to see if the behavior can be reproduced.</span><div><span style="color:rgb(0,0,0);white-space:pre-wrap"><br></span></div><div><font color="#000000"><span>I have no experience with AOCC, but there is a wild guess of mine after seeing the <a href="https://github.com/dftd3/simple-dftd3/blame/a25531005ceda936b61fe7ef8f3896eeca1da75f/src/dftd3/api.f90" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://github.com/dftd3/simple-dftd3/blame/a25531005ceda936b61fe7ef8f3896eeca1da75f/src/dftd3/api.f90&source=gmail&ust=1788778779364000&usg=AOvVaw1zuYPeOYLg6dqTbYLyU72Y">source file in the original repository</a>: somehow, the AOCC deemed some ampersands for fortran line breaking/continuing as "s</span></font>yntax error at or near identifier namespace<font color="#000000"><span>" and could not resolve the name and argument specifications for the subroutines and functions in <font face="Courier New">api.f90</font>. 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.</span></font></div><div><font color="#000000"><span><br></span></font></div><div><font color="#000000"><span>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.</span></font></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, July 27, 2026 at 7:55:39 PM UTC+8 Johann Pototschnig wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>If you don't need GFN2-xTB tblite can be deactivated. </div><div>Otherwise you could try to install it yourself beforehand to deal with the error. </div><div><br></div><div>Do you know which compilers are used in dftd3?</div><div>How do you install CP2K? Via spack or the toolchain?</div><div><br></div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, July 27, 2026 at 3:00:32 AM UTC+2 <a rel="nofollow">yis...@163.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">To the Cp2k Developers:<br><br>Hello,<br><br>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.<br><br>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?<br><br>Thank you very much for your time and help.<br><br> Sincerely,<br> yisichi<br></blockquote></div></blockquote></div></blockquote></div>
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