Compiler Errors - make (archs from installer) terminates

[Sean Bradley]

I am attempting to install CP2K for the first time on an AMD EPYC system. After installing the AMD optimized libraries and other prerequisites, I run the CP2K installer script, leaving out components that have problems, and it generated the arch files. When I try to run the make command, it terminates with a set of errors and no description of what the problem is. I searched around in the cp2k folders and could not find any logs with more details. The last make.log file updated does not appear to have a problem. Below is some of the process/output.

Where can more information be found about the cause of the problem or how to resolve?


Toolchain Installer Command:

./install_cp2k_toolchain.sh --with-fftw=system --with-scalapack=system --with-cmake=system --with-acml=no --with-mpich=no --with-mkl=no --with-openblas=no --with-spfft=no --with-sirius=no --with-elpa=no --with-libvdwxc=no


Toolchain Installer Output (replaced arch folder contents with files below):

==================== generating arch files ====================
arch files can be found in the /home/cp2kuser/Downloads/cp2k/tools/toolchain/install/arch subdirectory
Wrote /home/cp2kuser/Downloads/cp2k/tools/toolchain/install/arch/local.sopt
Wrote /home/cp2kuser/Downloads/cp2k/tools/toolchain/install/arch/local.sdbg
Wrote /home/cp2kuser/Downloads/cp2k/tools/toolchain/install/arch/local.ssmp
Wrote /home/cp2kuser/Downloads/cp2k/tools/toolchain/install/arch/local.popt
Wrote /home/cp2kuser/Downloads/cp2k/tools/toolchain/install/arch/local.pdbg
Wrote /home/cp2kuser/Downloads/cp2k/tools/toolchain/install/arch/local.psmp
Wrote /home/cp2kuser/Downloads/cp2k/tools/toolchain/install/arch/local_warn.psmp
Wrote /home/cp2kuser/Downloads/cp2k/tools/toolchain/install/arch/local_coverage.sdbg
Wrote /home/cp2kuser/Downloads/cp2k/tools/toolchain/install/arch/local_coverage.pdbg
========================== usage =========================
Done!
Now copy:
  cp /home/cp2kuser/Downloads/cp2k/tools/toolchain/install/arch/* to the cp2k/arch/ directory
To use the installed tools and libraries and cp2k version
compiled with it you will first need to execute at the prompt:
  source /home/cp2kuser/Downloads/cp2k/tools/toolchain/install/setup
To build CP2K you should change directory:
  cd cp2k/
  make -j 128 ARCH=local VERSION="sopt sdbg ssmp popt pdbg psmp"


make Command:

make -j 128 ARCH=local VERSION="sopt sdbg ssmp popt pdbg psmp"


make (final & error) Output:

gfortran -c -march=native -fno-omit-frame-pointer -g  -O1      -I'/home/cp2kuser/Downloads/cp2k/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/cp2kuser/Downloads/cp2k/tools/toolchain/install/libxc-4.3.4/include' -I'/home/cp2kuser/Downloads/cp2k/tools/toolchain/install/libxsmm-1.14/include' -I'/home/cp2kuser/Downloads/cp2k/tools/toolchain/install/gsl-2.5/include' -I/home/cp2kuser/Downloads/cp2k/tools/toolchain/install/spglib-1.12.2/include -I/home/cp2kuser/Downloads/cp2k/tools/toolchain/install/hdf5-1.10.4/include -ffree-form -std=f2008 -fimplicit-none -fsanitize=leak -fcheck=all -ffpe-trap=invalid,zero,overflow -finit-derived -finit-real=snan -finit-integer=-42 -Werror=realloc-lhs -finline-matmul-limit=0 -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only  -D__LIBXSMM   -D__FFTW3  -D__LIBINT -D__LIBXC   -D__SPGLIB  -D__HAS_IEEE_EXCEPTIONS -D__CHECK_DIAG  -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Thu Oct 22 10:33:02 PDT 2020\"" -D__COMPILE_HOST="\"amdtest\"" -D__COMPILE_REVISION="\"git:e635599\"" -D__DATA_DIR="\"/home/cp2kuser/Downloads/cp2k/data\"" -D__SHORT_FILE__="\"eri_mme/eri_mme_lattice_summation.F\"" -I'/home/cp2kuser/Downloads/cp2k/src/eri_mme/' -I'/home/cp2kuser/Downloads/cp2k/obj/local/sdbg/exts/dbcsr' eri_mme_lattice_summation.F90
make[2]: *** [all] Error 2
make[1]: *** [pdbg] Error 2
make[1]: *** Waiting for unfinished jobs....
make[2]: *** [all] Error 2
make[1]: *** [sdbg] Error 2
make[2]: *** [all] Error 2
make[1]: *** [sopt] Error 2
make[2]: *** [all] Error 2
make[1]: *** [popt] Error 2
make[2]: *** [all] Error 2
make[1]: *** [ssmp] Error 2
make[2]: *** [all] Error 2
make[1]: *** [psmp] Error 2
make: *** [all] Error 2


Last updated make.log file:

$ tail ./tools/toolchain/build/hdf5-1.10.4/make.log
  CCLD     h5watch
make[3]: Leaving directory `/home/cp2kuser/Downloads/cp2k/tools/toolchain/build/hdf5-1.10.4/hl/tools/h5watch'
make[3]: Entering directory `/home/cp2kuser/Downloads/cp2k/tools/toolchain/build/hdf5-1.10.4/hl/tools'
make[3]: Nothing to be done for `all-am'.
make[3]: Leaving directory `/home/cp2kuser/Downloads/cp2k/tools/toolchain/build/hdf5-1.10.4/hl/tools'
make[2]: Leaving directory `/home/cp2kuser/Downloads/cp2k/tools/toolchain/build/hdf5-1.10.4/hl/tools'
make[2]: Entering directory `/home/cp2kuser/Downloads/cp2k/tools/toolchain/build/hdf5-1.10.4/hl'
make[2]: Nothing to be done for `all-am'.
make[2]: Leaving directory `/home/cp2kuser/Downloads/cp2k/tools/toolchain/build/hdf5-1.10.4/hl'
make[1]: Leaving directory `/home/cp2kuser/Downloads/cp2k/tools/toolchain/build/hdf5-1.10.4/hl'

[Tiziano Müller]

Hi Sean,

please check the `make` command further up, you will find the cause of
the error there. Another possibility is to rerun make without `-j 128`
(to have a single build thread), then it will terminate directly at the
error.

When you say "AMD optimized libraries" do you mean the ones from the AOCL?

Best regards,
Tiziano

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[Sean Bradley]

Hi Tiziano,

Thanks for the suggestion. I will try the single thread compile and see if I can get more information.

Thanks again,

Sean

[Sean Bradley]

Hi Tiziano,

That was a great suggestion. Thank you very much!

The output showed problems related to "undefined reference to `dgemm_'" which implied a blas/lapack problem. I was not real surprised by this since I was not sure my AOCL installation was correct. There are some things I need to work out there. Going back to open source lapack and scalapack allowed me to compile CP2K far enough to produce the some binaries. I appear to be over that hurdle.

Thanks again & kind regards,

Sean