Minimal build of cp2k-2023.1 fails

[Scott Milner]

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

[Krack Matthias]

Dear Scott

 

there is no need to build a serial cp2k.ssmp binary, because you can download a pre-compiled binary here.

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

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[Milner, Scott Thomas]

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?

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.

Finally, is there some way to deal with the failure of the toolchain script to download necessary packages from cp2k.org (because of expired certificates), other than to download each one by hand?

Best regards

Scott 

On May 16, 2023, at 4:19 AM, Krack Matthias <matthia...@psi.ch> wrote:

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[Scott Milner]

**These instructions may be useful to others trying to build cp2k on older clusters (mine runs Centos 7, installed in 2018).**

I was never able to successfully build local.ssmp.  However, I was able to build local.psmp, as follows:

1) I installed a more recent gcc, version 7.5.0, by building it from source downloaded from GNU project.

2) I used toolchain, and requested that the compilers be installed (this installs gcc 12):

     install_cp2k_toolchain.sh --with-fftw --with-openblas --mpi-mode=openmpi --with-gcc=install

3) Then 

     make ARCH=local VERSION=psmp

works without errors.

[Scott Milner]

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.