<div>**These instructions may be useful to others trying to build cp2k on older clusters (mine runs Centos 7, installed in 2018).**</div><div><br /></div>I was never able to successfully build local.ssmp. However, I was able to build local.psmp, as follows:<div><br /></div><div>1) I installed a more recent gcc, version 7.5.0, by building it from source downloaded from GNU project.<br /><br />2) I used toolchain, and requested that the compilers be installed (this installs gcc 12):<br /><br /> install_cp2k_toolchain.sh --with-fftw --with-openblas --mpi-mode=openmpi --with-gcc=install<br /><br />3) Then <br /><br /> make ARCH=local VERSION=psmp <br /><br />works without errors.<br /><div><br /></div><div><br /><br /></div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, May 16, 2023 at 7:02:49 AM UTC-4 Milner, Scott Thomas 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 style="word-wrap:break-word;line-break:after-white-space"> Dear Matthias — Thanks for your prompt reply. The reason I am building from source is that I want a version with PLUMED. Building this minimal version is a preliminary, to make sure the build works. What I ultimately want is a build that has PLUMED, and runs on a single node; my cluster does not have fast interconnects, so multinode jobs are not practical there). If I understand correctly, this means the build has no need for MPI, hence the flag “—mpi-mode=no”: is that correct? <div><br> </div> <div>As you can see from my email, I built everything from scratch, with no “=system”, precisely to avoid any incompatibilities. It may be that somehow in previous build attempts I created some “left-overs” as you say, that are interfering with the current attempt. I will start from a completely fresh unpack of the cp2k tarball and try once more. <div><br> </div> <div>Finally, is there some way to deal with the failure of the toolchain script to download necessary packages from <a href="http://cp2k.org/" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://cp2k.org/&source=gmail&ust=1685058331324000&usg=AOvVaw0lkzz6B8H7zyrC1lvbM-pR">cp2k.org</a> (because of expired certificates), other than to download each one by hand?</div> <div><br> </div> <div>Best regards</div> <div><br> <div> <div> <div>Scott </div> </div> <div><br> <blockquote type="cite"> <div>On May 16, 2023, at 4:19 AM, Krack Matthias <<a href data-email-masked rel="nofollow">matthia...@psi.ch</a>> wrote:</div> <br> <div> <table border="0" cellspacing="0" cellpadding="0" width="100%" align="left" style="font-family:Helvetica;letter-spacing:normal;text-indent:0px;text-transform:none;word-spacing:0px;text-decoration:none;border:0px;display:table;width:922px;table-layout:fixed;float:none"> <tbody style="display:block"> <tr> <td valign="middle" width="1px" bgcolor="#A6A6A6" cellpadding="7px 2px 7px 2px" style="padding:7px 2px;background-color:rgb(166,166,166)"> </td> <td valign="middle" width="100%" bgcolor="#EAEAEA" cellpadding="7px 5px 7px 15px" style="width:888px;background-color:rgb(234,234,234);padding:7px 5px 7px 15px;font-family:wf_segoe-ui_normal,"Segoe UI","Segoe WP",Tahoma,Arial,sans-serif;font-size:12px;font-weight:normal;color:rgb(33,33,33);text-align:left;word-wrap:break-word"> <div>You don't often get email from<span> </span><a href style="color:blue;text-decoration:underline" data-email-masked rel="nofollow">matthia...@psi.ch</a>.<span> </span><a href="https://aka.ms/LearnAboutSenderIdentification" style="color:blue;text-decoration:underline" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://aka.ms/LearnAboutSenderIdentification&source=gmail&ust=1685058331325000&usg=AOvVaw1LZ7M5KFJLsj9BeQ7JvtHh">Learn why this is important</a></div> </td> <td valign="middle" align="left" width="75px" bgcolor="#EAEAEA" cellpadding="7px 5px 7px 5px" style="width:75px;background-color:rgb(234,234,234);padding:7px 5px;font-family:wf_segoe-ui_normal,"Segoe UI","Segoe WP",Tahoma,Arial,sans-serif;font-size:12px;font-weight:normal;color:rgb(33,33,33);text-align:left;word-wrap:break-word"> </td> </tr> </tbody> </table> <div style="font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"></div></div></blockquote></div></div></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><div><div><blockquote type="cite"><div><div style="font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"> <div> <div style="margin:0cm;font-size:10pt;font-family:Calibri,sans-serif"> <span lang="EN-US" style="font-size:11pt">Dear Scott<u></u><u></u></span></div> <div style="margin:0cm;font-size:10pt;font-family:Calibri,sans-serif"> <span lang="EN-US" style="font-size:11pt"><u></u> <u></u></span></div> <div style="margin:0cm;font-size:10pt;font-family:Calibri,sans-serif"> <span lang="EN-US" style="font-size:11pt">there is no need to build a serial cp2k.ssmp binary, because you can download a pre-compiled binary<span> </span><a href="https://github.com/cp2k/cp2k/releases/download/v2023.1/cp2k-2023.1-Linux-gnu-x86_64.ssmp" style="color:blue;text-decoration:underline" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://github.com/cp2k/cp2k/releases/download/v2023.1/cp2k-2023.1-Linux-gnu-x86_64.ssmp&source=gmail&ust=1685058331325000&usg=AOvVaw0CHr4hHYWSgpFtzmvh7vaC">here</a>.<u></u><u></u></span></div> <div style="margin:0cm;font-size:10pt;font-family:Calibri,sans-serif"> <span lang="EN-US" style="font-size:11pt">Note, that such a serial cp2k binary is mostly useful for testing or education, but not for production runs.<u></u><u></u></span></div> <div style="margin:0cm;font-size:10pt;font-family:Calibri,sans-serif"> <span lang="EN-US" style="font-size:11pt"><u></u> <u></u></span></div> <div style="margin:0cm;font-size:10pt;font-family:Calibri,sans-serif"> <span lang="EN-US" style="font-size:11pt">I also have the gcc version 7.5.0 installed on my PC as the default system compiler. With that, I can compile and run the regression tests for cp2k-2023.1 without any issue using the commands you reported. So I suspect that the issues you are seeing are related to the environment configuration on your system. Maybe, there are left-overs from previous installation attempts which interfere now with the current installation. Try to start from scratch (new login session, new cp2k folder created using “git clone” or “tar -xf’).<u></u><u></u></span></div> <div style="margin:0cm;font-size:10pt;font-family:Calibri,sans-serif"> <span lang="EN-US" style="font-size:11pt"><u></u> <u></u></span></div> <div style="margin:0cm;font-size:10pt;font-family:Calibri,sans-serif"> <span lang="EN-US" style="font-size:11pt">Best regards<u></u><u></u></span></div> <div style="margin:0cm;font-size:10pt;font-family:Calibri,sans-serif"> <span lang="EN-US" style="font-size:11pt"><u></u> <u></u></span></div> <div style="margin:0cm;font-size:10pt;font-family:Calibri,sans-serif"> <span lang="EN-US" style="font-size:11pt">Matthias<u></u><u></u></span></div> <div style="margin:0cm;font-size:10pt;font-family:Calibri,sans-serif"> <span lang="EN-US" style="font-size:11pt"><u></u> <u></u></span></div> <div style="border-style:solid none none;border-top-width:1pt;border-top-color:rgb(181,196,223);padding:3pt 0cm 0cm"> <p class="MsoNormal" style="margin:0cm 0cm 12pt 36pt;font-size:10pt;font-family:Calibri,sans-serif"> <b><span style="font-size:12pt">From:<span> </span></span></b><span style="font-size:12pt"><a href style="color:blue;text-decoration:underline" data-email-masked rel="nofollow">cp...@googlegroups.com</a><span> </span><<a href style="color:blue;text-decoration:underline" data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Scott Milner <<a href style="color:blue;text-decoration:underline" data-email-masked rel="nofollow">st...@psu.edu</a>><br> <b>Date:<span> </span></b>Tuesday, 16 May 2023 at 04:12<br> <b>To:<span> </span></b>cp2k <<a href style="color:blue;text-decoration:underline" data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br> <b>Subject:<span> </span></b>[CP2K:18815] Minimal build of cp2k-2023.1 fails<u></u><u></u></span></p> </div> <div style="margin:0cm 0cm 0cm 36pt;font-size:10pt;font-family:Calibri,sans-serif"> <span style="font-size:11pt">I am trying to build cp2k-2023.1 on x86-64 Linux architecture using gcc-7.5.0 <u></u><u></u></span></div> <div> <div style="margin:0cm 0cm 0cm 36pt;font-size:10pt;font-family:Calibri,sans-serif"> <span style="font-size:11pt">(which is listed as working, see <a href="https://www.cp2k.org/dev:compiler_support" style="color:blue;text-decoration:underline" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://www.cp2k.org/dev:compiler_support&source=gmail&ust=1685058331325000&usg=AOvVaw3bl4nCFpkFiIoowptgm9hW">https://www.cp2k.org/dev:compiler_support</a>).<u></u><u></u></span></div> <div> <div style="margin:0cm 0cm 0cm 36pt;font-size:10pt;font-family:Calibri,sans-serif"> <span style="font-size:11pt"><u></u> <u></u></span></div> </div> <div> <div style="margin:0cm 0cm 0cm 36pt;font-size:10pt;font-family:Calibri,sans-serif"> <span style="font-size:11pt">I tried the absolute simplest build possible:<u></u><u></u></span></div> </div> <div> <div style="margin:0cm 0cm 0cm 36pt;font-size:10pt;font-family:Calibri,sans-serif"> <span style="font-size:11pt"> install_cp2k_toolchain.sh --with-fftw --with-openblas --mpi-mode=no<u></u><u></u></span></div> </div> <div> <div style="margin:0cm 0cm 0cm 36pt;font-size:10pt;font-family:Calibri,sans-serif"> <span style="font-size:11pt">which proceeded without errors (except that I had to download all the .b2z files for the packages by hand, because the certificates have expired -- grrrr).<u></u><u></u></span></div> </div> <div> <div style="margin:0cm 0cm 0cm 36pt;font-size:10pt;font-family:Calibri,sans-serif"> <span style="font-size:11pt"><u></u> <u></u></span></div> </div> <div> <div style="margin:0cm 0cm 0cm 36pt;font-size:10pt;font-family:Calibri,sans-serif"> <span style="font-size:11pt">But the compile failed: after the obligatory<u></u><u></u></span></div> </div> <div> <div style="margin:0cm 0cm 0cm 36pt;font-size:10pt;font-family:Calibri,sans-serif"> <span style="font-size:11pt"> source /home/stm9/group/SOFTWARE/cp2k-2023.1/tools/toolchain/install/setup<u></u><u></u></span></div> </div> <div> <div style="margin:0cm 0cm 0cm 36pt;font-size:10pt;font-family:Calibri,sans-serif"> <span style="font-size:11pt">and copying the architecture files to where they need to go,<u></u><u></u></span></div> </div> <div> <div style="margin:0cm 0cm 0cm 36pt;font-size:10pt;font-family:Calibri,sans-serif"> <span style="font-size:11pt">the make command<u></u><u></u></span></div> </div> <div> <div style="margin:0cm 0cm 0cm 36pt;font-size:10pt;font-family:Calibri,sans-serif"> <span style="font-size:11pt"> make -j 32 ARCH=local VERSION=ssmp<u></u><u></u></span></div> </div> <div> <div style="margin:0cm 0cm 0cm 36pt;font-size:10pt;font-family:Calibri,sans-serif"> <span style="font-size:11pt">generated errors:<u></u><u></u></span></div> </div> <div> <div style="margin:0cm 0cm 0cm 36pt;font-size:10pt;font-family:Calibri,sans-serif"> <span style="font-size:11pt"><u></u> <u></u></span></div> </div> <div> <div style="margin:0cm 0cm 0cm 36pt;font-size:10pt;font-family:Calibri,sans-serif"> <span style="font-size:11pt">/data1/group/SOFTWARE/cp2k-2023.1/lib/local/ssmp/libcp2kmpiwrap.a(message_passing.o): In function `__message_passing_MOD_mp_abort':<br> /data1/group/SOFTWARE/cp2k-2023.1/src/mpiwrap/message_passing.F:1156:<span> </span><b>undefined reference to `_gfortran_stop_numeric_f08'</b><br> collect2: error: ld returned 1 exit status<br> make[3]: *** [/data1/group/SOFTWARE/cp2k-2023.1/exe/local/parallel_rng_types_unittest.ssmp] Error 1<br> make[2]: *** [all] Error 2<br> make[1]: *** [ssmp] Error 2<br> make: *** [all] Error 2<u></u><u></u></span></div> </div> <div> <div style="margin:0cm 0cm 0cm 36pt;font-size:10pt;font-family:Calibri,sans-serif"> <span style="font-size:11pt"><u></u> <u></u></span></div> </div> <div> <div style="margin:0cm 0cm 0cm 36pt;font-size:10pt;font-family:Calibri,sans-serif"> <span style="font-size:11pt">This is the most frustrating build I have dealt with in a long time. I would much appreciate it if a knowledgeable CP2K-er can help build this app.<u></u><u></u></span></div> </div> <div> <div style="margin:0cm 0cm 0cm 36pt;font-size:10pt;font-family:Calibri,sans-serif"> <span style="font-size:11pt"><u></u> <u></u></span></div> </div> <div> <div style="margin:0cm 0cm 0cm 36pt;font-size:10pt;font-family:Calibri,sans-serif"> <span style="font-size:11pt">Scott Milner<u></u><u></u></span></div> </div> <div> <div style="margin:0cm 0cm 0cm 36pt;font-size:10pt;font-family:Calibri,sans-serif"> <span style="font-size:11pt">Professor of Chemical Engineering<u></u><u></u></span></div> </div> <div> <div style="margin:0cm 0cm 0cm 36pt;font-size:10pt;font-family:Calibri,sans-serif"> <span style="font-size:11pt">Penn State University<u></u><u></u></span></div> </div> <div> <div style="margin:0cm 0cm 0cm 36pt;font-size:10pt;font-family:Calibri,sans-serif"> <span style="font-size:11pt"><u></u> <u></u></span></div> </div> <div> <div style="margin:0cm 0cm 0cm 36pt;font-size:10pt;font-family:Calibri,sans-serif"> <span style="font-size:11pt"><u></u> <u></u></span></div> </div> <div> <div style="margin:0cm 0cm 0cm 36pt;font-size:10pt;font-family:Calibri,sans-serif"> <span style="font-size:11pt"><u></u> <u></u></span></div> </div> </div> <div style="margin:0cm 0cm 0cm 36pt;font-size:10pt;font-family:Calibri,sans-serif"> <span style="font-size:11pt">--<span> </span><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<span> </span><a href style="color:blue;text-decoration:underline" data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>.<br> To view this discussion on the web visit<span> </span><a href="https://groups.google.com/d/msgid/cp2k/c645fb64-9ccc-4c92-94e6-2ab06318d8c6n%40googlegroups.com?utm_medium=email&utm_source=footer" style="color:blue;text-decoration:underline" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/c645fb64-9ccc-4c92-94e6-2ab06318d8c6n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1685058331325000&usg=AOvVaw2ZMqM4LJ8jEg5BO178R3mC">https://groups.google.com/d/msgid/cp2k/c645fb64-9ccc-4c92-94e6-2ab06318d8c6n%40googlegroups.com</a>.<u></u><u></u></span></div> </div> <div><br> </div> --<span> </span><br></div></div></blockquote></div></div></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><div><div><blockquote type="cite"><div><div style="font-family:Helvetica;font-size:12px;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"> You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br> To unsubscribe from this topic, visit<span> </span><a href="https://groups.google.com/d/topic/cp2k/V3kMoK1bDj0/unsubscribe" style="color:blue;text-decoration:underline" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/topic/cp2k/V3kMoK1bDj0/unsubscribe&source=gmail&ust=1685058331325000&usg=AOvVaw2m1y6-wwhWdNuUtX4coqGx">https://groups.google.com/d/topic/cp2k/V3kMoK1bDj0/unsubscribe</a>.<br> To unsubscribe from this group and all its topics, send an email to<span> </span><a href style="color:blue;text-decoration:underline" data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>.<br> To view this discussion on the web visit<span> </span><a href="https://groups.google.com/d/msgid/cp2k/ZRAP278MB082776353E727D6B9342A0E1F4799%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer" style="color:blue;text-decoration:underline" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/ZRAP278MB082776353E727D6B9342A0E1F4799%2540ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1685058331325000&usg=AOvVaw1P1nZ2atssUHBgTTELuud0">https://groups.google.com/d/msgid/cp2k/ZRAP278MB082776353E727D6B9342A0E1F4799%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM</a>.</div> </div> </blockquote> </div> <br> </div> </div> </div> </div> </blockquote></div> <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/bd29ed4f-9b26-4a91-9858-6c00f7a545f2n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/bd29ed4f-9b26-4a91-9858-6c00f7a545f2n%40googlegroups.com</a>.<br />