[CP2K-user] [CP2K:18814] Minimal build of cp2k-2023.1 fails

[Krack Matthias]

Dear Scott

there is no need to build a serial cp2k.ssmp binary, because you can download a pre-compiled binary here<https://github.com/cp2k/cp2k/releases/download/v2023.1/cp2k-2023.1-Linux-gnu-x86_64.ssmp>.
Note, that such a serial cp2k binary is mostly useful for testing or education, but not for production runs.

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’).

Best regards

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Scott Milner <stm9 at psu.edu>
Date: Tuesday, 16 May 2023 at 04:12
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:18815] Minimal build of cp2k-2023.1 fails
I am trying to build cp2k-2023.1 on x86-64 Linux architecture using gcc-7.5.0
(which is listed as working, see https://www.cp2k.org/dev:compiler_support).

I tried the absolute simplest build possible:
     install_cp2k_toolchain.sh --with-fftw --with-openblas --mpi-mode=no
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).

But the compile failed:  after the obligatory
     source /home/stm9/group/SOFTWARE/cp2k-2023.1/tools/toolchain/install/setup
and copying the architecture files to where they need to go,
the make command
     make -j 32 ARCH=local VERSION=ssmp
generated errors:

/data1/group/SOFTWARE/cp2k-2023.1/lib/local/ssmp/libcp2kmpiwrap.a(message_passing.o): In function `__message_passing_MOD_mp_abort':
/data1/group/SOFTWARE/cp2k-2023.1/src/mpiwrap/message_passing.F:1156: undefined reference to `_gfortran_stop_numeric_f08'
collect2: error: ld returned 1 exit status
make[3]: *** [/data1/group/SOFTWARE/cp2k-2023.1/exe/local/parallel_rng_types_unittest.ssmp] Error 1
make[2]: *** [all] Error 2
make[1]: *** [ssmp] Error 2
make: *** [all] Error 2

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.

Scott Milner
Professor of Chemical Engineering
Penn State University



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