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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?
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<div class="">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.
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<div class="">Finally, is there some way to deal with the failure of the toolchain script to download necessary packages from
<a href="http://cp2k.org/" class="">cp2k.org</a> (because of expired certificates), other than to download each one by hand?</div>
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<div class="">Best regards</div>
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<div>Scott </div>
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<div class="">On May 16, 2023, at 4:19 AM, Krack Matthias <<a href="mailto:matthias.krack@psi.ch" class="">matthias.krack@psi.ch</a>> wrote:</div>
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<div class="">You don't often get email from<span class="Apple-converted-space"> </span><a href="mailto:matthias.krack@psi.ch" style="color: blue; text-decoration: underline;" class="">matthias.krack@psi.ch</a>.<span class="Apple-converted-space"> </span><a href="https://aka.ms/LearnAboutSenderIdentification" style="color: blue; text-decoration: underline;" class="">Learn
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<span lang="EN-US" style="font-size: 11pt;" class="">Dear Scott<o:p class=""></o:p></span></div>
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<span lang="EN-US" style="font-size: 11pt;" class=""><o:p class=""> </o:p></span></div>
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<span lang="EN-US" style="font-size: 11pt;" class="">there is no need to build a serial cp2k.ssmp binary, because you can download a pre-compiled binary<span class="Apple-converted-space"> </span><a href="https://github.com/cp2k/cp2k/releases/download/v2023.1/cp2k-2023.1-Linux-gnu-x86_64.ssmp" originalsrc="https://github.com/cp2k/cp2k/releases/download/v2023.1/cp2k-2023.1-Linux-gnu-x86_64.ssmp" shash="mXcl6+z+2Rmq8Qt8Ddspcvp0PaLEP/5n7VYGaTV2OwfL6IkdgMC12X3rKRI5A4N6Zjv08YPR63IVD9ZTqsUg98kaGYO0bOaZBE6hp+xpjGCbtES6AKqFEPrKMrqCxAmT6/OesKVJsv7OrrbPu6qL/j/sh+928ZeohE43p2snS1A=" style="color: blue; text-decoration: underline;" class="">here</a>.<o:p class=""></o:p></span></div>
<div style="margin: 0cm; font-size: 10pt; font-family: Calibri, sans-serif;" class="">
<span lang="EN-US" style="font-size: 11pt;" class="">Note, that such a serial cp2k binary is mostly useful for testing or education, but not for production runs.<o:p class=""></o:p></span></div>
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<span lang="EN-US" style="font-size: 11pt;" class=""><o:p class=""> </o:p></span></div>
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<span lang="EN-US" style="font-size: 11pt;" class="">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’).<o:p class=""></o:p></span></div>
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<span lang="EN-US" style="font-size: 11pt;" class=""><o:p class=""> </o:p></span></div>
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<span lang="EN-US" style="font-size: 11pt;" class="">Best regards<o:p class=""></o:p></span></div>
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<span lang="EN-US" style="font-size: 11pt;" class=""><o:p class=""> </o:p></span></div>
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<span lang="EN-US" style="font-size: 11pt;" class="">Matthias<o:p class=""></o:p></span></div>
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<span lang="EN-US" style="font-size: 11pt;" class=""><o:p class=""> </o:p></span></div>
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<b class=""><span style="font-size: 12pt;" class="">From:<span class="Apple-converted-space"> </span></span></b><span style="font-size: 12pt;" class=""><a href="mailto:cp2k@googlegroups.com" style="color: blue; text-decoration: underline;" class="">cp2k@googlegroups.com</a><span class="Apple-converted-space"> </span><<a href="mailto:cp2k@googlegroups.com" style="color: blue; text-decoration: underline;" class="">cp2k@googlegroups.com</a>>
on behalf of Scott Milner <<a href="mailto:stm9@psu.edu" style="color: blue; text-decoration: underline;" class="">stm9@psu.edu</a>><br class="">
<b class="">Date:<span class="Apple-converted-space"> </span></b>Tuesday, 16 May 2023 at 04:12<br class="">
<b class="">To:<span class="Apple-converted-space"> </span></b>cp2k <<a href="mailto:cp2k@googlegroups.com" style="color: blue; text-decoration: underline;" class="">cp2k@googlegroups.com</a>><br class="">
<b class="">Subject:<span class="Apple-converted-space"> </span></b>[CP2K:18815] Minimal build of cp2k-2023.1 fails<o:p class=""></o:p></span></p>
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<div style="margin: 0cm 0cm 0cm 36pt; font-size: 10pt; font-family: Calibri, sans-serif;" class="">
<span style="font-size: 11pt;" class="">I am trying to build cp2k-2023.1 on x86-64 Linux architecture using gcc-7.5.0 <o:p class=""></o:p></span></div>
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<span style="font-size: 11pt;" class="">(which is listed as working, see <a href="https://www.cp2k.org/dev:compiler_support" style="color: blue; text-decoration: underline;" class="">https://www.cp2k.org/dev:compiler_support</a>).<o:p class=""></o:p></span></div>
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<div style="margin: 0cm 0cm 0cm 36pt; font-size: 10pt; font-family: Calibri, sans-serif;" class="">
<span style="font-size: 11pt;" class=""><o:p class=""> </o:p></span></div>
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<div style="margin: 0cm 0cm 0cm 36pt; font-size: 10pt; font-family: Calibri, sans-serif;" class="">
<span style="font-size: 11pt;" class="">I tried the absolute simplest build possible:<o:p class=""></o:p></span></div>
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<div style="margin: 0cm 0cm 0cm 36pt; font-size: 10pt; font-family: Calibri, sans-serif;" class="">
<span style="font-size: 11pt;" class=""> install_cp2k_toolchain.sh --with-fftw --with-openblas --mpi-mode=no<o:p class=""></o:p></span></div>
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<div style="margin: 0cm 0cm 0cm 36pt; font-size: 10pt; font-family: Calibri, sans-serif;" class="">
<span style="font-size: 11pt;" class="">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).<o:p class=""></o:p></span></div>
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<div style="margin: 0cm 0cm 0cm 36pt; font-size: 10pt; font-family: Calibri, sans-serif;" class="">
<span style="font-size: 11pt;" class=""><o:p class=""> </o:p></span></div>
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<div style="margin: 0cm 0cm 0cm 36pt; font-size: 10pt; font-family: Calibri, sans-serif;" class="">
<span style="font-size: 11pt;" class="">But the compile failed: after the obligatory<o:p class=""></o:p></span></div>
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<div style="margin: 0cm 0cm 0cm 36pt; font-size: 10pt; font-family: Calibri, sans-serif;" class="">
<span style="font-size: 11pt;" class=""> source /home/stm9/group/SOFTWARE/cp2k-2023.1/tools/toolchain/install/setup<o:p class=""></o:p></span></div>
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<div style="margin: 0cm 0cm 0cm 36pt; font-size: 10pt; font-family: Calibri, sans-serif;" class="">
<span style="font-size: 11pt;" class="">and copying the architecture files to where they need to go,<o:p class=""></o:p></span></div>
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<div style="margin: 0cm 0cm 0cm 36pt; font-size: 10pt; font-family: Calibri, sans-serif;" class="">
<span style="font-size: 11pt;" class="">the make command<o:p class=""></o:p></span></div>
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<div style="margin: 0cm 0cm 0cm 36pt; font-size: 10pt; font-family: Calibri, sans-serif;" class="">
<span style="font-size: 11pt;" class=""> make -j 32 ARCH=local VERSION=ssmp<o:p class=""></o:p></span></div>
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<div style="margin: 0cm 0cm 0cm 36pt; font-size: 10pt; font-family: Calibri, sans-serif;" class="">
<span style="font-size: 11pt;" class="">generated errors:<o:p class=""></o:p></span></div>
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<span style="font-size: 11pt;" class=""><o:p class=""> </o:p></span></div>
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<span style="font-size: 11pt;" class="">/data1/group/SOFTWARE/cp2k-2023.1/lib/local/ssmp/libcp2kmpiwrap.a(message_passing.o): In function `__message_passing_MOD_mp_abort':<br class="">
/data1/group/SOFTWARE/cp2k-2023.1/src/mpiwrap/message_passing.F:1156:<span class="Apple-converted-space"> </span><b class="">undefined reference to `_gfortran_stop_numeric_f08'</b><br class="">
collect2: error: ld returned 1 exit status<br class="">
make[3]: *** [/data1/group/SOFTWARE/cp2k-2023.1/exe/local/parallel_rng_types_unittest.ssmp] Error 1<br class="">
make[2]: *** [all] Error 2<br class="">
make[1]: *** [ssmp] Error 2<br class="">
make: *** [all] Error 2<o:p class=""></o:p></span></div>
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<div style="margin: 0cm 0cm 0cm 36pt; font-size: 10pt; font-family: Calibri, sans-serif;" class="">
<span style="font-size: 11pt;" class=""><o:p class=""> </o:p></span></div>
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<div style="margin: 0cm 0cm 0cm 36pt; font-size: 10pt; font-family: Calibri, sans-serif;" class="">
<span style="font-size: 11pt;" class="">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.<o:p class=""></o:p></span></div>
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<div style="margin: 0cm 0cm 0cm 36pt; font-size: 10pt; font-family: Calibri, sans-serif;" class="">
<span style="font-size: 11pt;" class=""><o:p class=""> </o:p></span></div>
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<div style="margin: 0cm 0cm 0cm 36pt; font-size: 10pt; font-family: Calibri, sans-serif;" class="">
<span style="font-size: 11pt;" class="">Scott Milner<o:p class=""></o:p></span></div>
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<div style="margin: 0cm 0cm 0cm 36pt; font-size: 10pt; font-family: Calibri, sans-serif;" class="">
<span style="font-size: 11pt;" class="">Professor of Chemical Engineering<o:p class=""></o:p></span></div>
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<div style="margin: 0cm 0cm 0cm 36pt; font-size: 10pt; font-family: Calibri, sans-serif;" class="">
<span style="font-size: 11pt;" class="">Penn State University<o:p class=""></o:p></span></div>
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<div style="margin: 0cm 0cm 0cm 36pt; font-size: 10pt; font-family: Calibri, sans-serif;" class="">
<span style="font-size: 11pt;" class=""><o:p class=""> </o:p></span></div>
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<div style="margin: 0cm 0cm 0cm 36pt; font-size: 10pt; font-family: Calibri, sans-serif;" class="">
<span style="font-size: 11pt;" class=""><o:p class=""> </o:p></span></div>
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<span style="font-size: 11pt;" class=""><o:p class=""> </o:p></span></div>
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