I forgot to mention, I also needed to install a more recent version of wget (1.21), again built from source, again downloaded from GNU. Older versions of wget can't download packages that CP2K toolchain needs, because of errors with checking certificates.<br /><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, May 24, 2023 at 7:51:14 PM UTC-4 Scott Milner 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>**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/" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://cp2k.org/&source=gmail&ust=1685058675767000&usg=AOvVaw2KvskGdBKlOOd1UfUACdQ0">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 rel="nofollow">matthia...@psi.ch</a>> wrote:</div>
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<div>You don't often get email from<span> </span><a style="color:blue;text-decoration:underline" rel="nofollow">matthia...@psi.ch</a>.<span> </span><a href="https://aka.ms/LearnAboutSenderIdentification" style="color:blue;text-decoration:underline" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://aka.ms/LearnAboutSenderIdentification&source=gmail&ust=1685058675767000&usg=AOvVaw3xLAZ-B60LsEDmkNyLP13Y">Learn
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<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" rel="nofollow" target="_blank" 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=1685058675768000&usg=AOvVaw2ZfDtodxgIpYidE-3VHolI">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 style="color:blue;text-decoration:underline" rel="nofollow">cp...@googlegroups.com</a><span> </span><<a style="color:blue;text-decoration:underline" rel="nofollow">cp...@googlegroups.com</a>>
on behalf of Scott Milner <<a style="color:blue;text-decoration:underline" 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 style="color:blue;text-decoration:underline" 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" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://www.cp2k.org/dev:compiler_support&source=gmail&ust=1685058675768000&usg=AOvVaw0jDaUYOLNZsZF32lknK1P1">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>
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<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>
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<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>
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<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>
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<span style="font-size:11pt"><u></u> <u></u></span></div>
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<span style="font-size:11pt"><u></u> <u></u></span></div>
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<span style="font-size:11pt"><u></u> <u></u></span></div>
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