<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"> <head> <meta http-equiv="Content-Type" content="text/html; charset=utf-8"> <meta name="Generator" content="Microsoft Word 15 (filtered medium)"> <style></style> </head> <body lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div class="WordSection1"> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Hi <o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">The <a href="https://www.cp2k.org/howto:compile_on_windows">How to Compile CP2K on Windows</a> was introduced and tested for the first time with CP2K version 2023.2 under Windows10 (22H2) using Ubuntu 22.04 with WSL. This does not mean that earlier versions won’t work, but there is a high probability to encounter problems. Building a parallel CP2K binary with GPU support using WSL might cause further problems and, as already said, it will not pay back performance-wise with a consumer graphics card.<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Best<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Matthias</span><span style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <div id="mail-editor-reference-message-container"> <div> <div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> <b><span style="color:black">From: </span></b><span style="color:black">cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of Frederick Stein <f.stein@hzdr.de><br> <b>Date: </b>Tuesday, 11 June 2024 at 14:53<br> <b>To: </b>cp2k <cp2k@googlegroups.com><br> <b>Subject: </b>[CP2K:20301] Re: Errors in Compiling CP2K 9.1<o:p></o:p></span></p> </div> <p class="MsoNormal" style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> Sorry, I haven't read the WSL, but can you just move the files to your home directory insteady of your host system? Maybe our toolchain script was not ready for WSL at that time. I can run everything under WSL on my machine.<o:p></o:p></p> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Frederick Stein schrieb am Dienstag, 11. Juni 2024 um 14:51:47 UTC+2:<o:p></o:p></p> </div> <blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <div> <p class="MsoNormal" style="margin-left:36.0pt">Firstly, what is the actual system configuration? Is it a native Ubuntu or a subsytem like Ubuntu under WSL? I am asking because of the "/mnt/c" path. If it is WSL, can you copy/move the files to your subsystem directory like your home or a scratch directory?<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Secondly, what was the exact run command to start the toolchain (not a description)? What was the exact output (not a description)?<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> Thirdly, I do not recommend to run your code on a consumer GPU like an RTX card. They perform well with single precision numbers but are not better than CPUs in case of double precision operations which are employed in 99 % of the cases of CP2K. This means, we usually do not expect a performance boost on consumer GPUs in contrast to high-performance GPUs.<o:p></o:p></p> </div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Lenard Carroll schrieb am Dienstag, 11. Juni 2024 um 14:31:07 UTC+2:<o:p></o:p></p> </div> <blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <p class="MsoNormal" style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> I am sticking to version 9.1 for consistency purposes with other work I have done, and because I have managed to compile it before. The newest version gave me problems with arguments in the bash file, not 9.1.<br> <br> For what it prints, it complained about any argument I would use, such as --gpu-ver=V100 or --enable-cuda=yes<o:p></o:p></p> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt">On Tuesday, June 11, 2024 at 2:19:03<span style="font-family:"Arial",sans-serif"> </span>PM UTC+2 Frederick Stein wrote:<o:p></o:p></p> </div> <blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <div> <p class="MsoNormal" style="margin-left:36.0pt">What does it print?<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Why do you actually stick to version 9.1? There is already a version 2024.1.<o:p></o:p></p> </div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Lenard Carroll schrieb am Dienstag, 11. Juni 2024 um 14:16:57 UTC+2:<o:p></o:p></p> </div> <blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <p class="MsoNormal" style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> Hi Frederick<br> <br> I have done this before, but the .sh script wouldn't accept my arguments. I will try this with version 9.1 again, and post the update<o:p></o:p></p> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt">On Tuesday, June 11, 2024 at 2:13:42<span style="font-family:"Arial",sans-serif"> </span>PM UTC+2 Frederick Stein wrote:<o:p></o:p></p> </div> <blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <div> <p class="MsoNormal" style="margin-left:36.0pt">Dear Lenard,<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">The Toolchain script has several options which you may check by running "./install_cp2k_toolchain.sh -h". It should tell you that you can turn off features such as MKL or ELPA with flags like "--with-mkl=no" or "--with-elpa=no". I kindly ask you to consider the other available options as well.<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">If you have rerun the original toolchain script setting the relevant options, post the respective commands+outputs here, if it still fails.<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Best,<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Frederick<o:p></o:p></p> </div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Lenard Carroll schrieb am Dienstag, 11. Juni 2024 um 13:54:30 UTC+2:<o:p></o:p></p> </div> <blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <p class="MsoNormal" style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> Good day, I am trying to compile CP2K 9.1 for use with an AIMD Ryzen-3960X and 2 RTX 3070 Ti GPUs. Ubuntu 20.04<br> <br> I started off by editing the install_cp2k_toolchain.sh to not use MKL or ELPA. To use OpenMPI, GPU version V100, to enable CUDA and to install a few libraries/packages. Many of them I also compiled manually because I was getting many errors doing it through CP2K's toolchain. I am including the toolchain file just in case.<br> <br> Unfortunately I have obtained several errors.<br> <br> The toolchain process goes smoothly, it is the <b>make </b>process that is not going well:<br> <br> I have included the output of the make process<o:p></o:p></p> </blockquote> </div> </blockquote> </div> </blockquote> </div> </blockquote> </div> </blockquote> </div> </blockquote> </div> <p class="MsoNormal" style="margin-left:36.0pt">-- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/016f4290-8e73-49a6-a40d-3bc901803fa7n%40googlegroups.com?utm_medium=email&utm_source=footer"> https://groups.google.com/d/msgid/cp2k/016f4290-8e73-49a6-a40d-3bc901803fa7n%40googlegroups.com</a>.<o:p></o:p></p> </div> </div> </div> </body> </html> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/ZRAP278MB082709A5E859A61EF8779CDAF4C72%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/ZRAP278MB082709A5E859A61EF8779CDAF4C72%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM</a>.<br />