ELPA ERROR with cp2k container

[Ivan Bosch]

Hi, I've made a build of the cp2k-container provided by https://github.com/cp2k/cp2k-containers, specifically using master_openmpi_skylake-avx512_psmp.Dockerfile, and it gives the following error regarding ELPA:

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*** WARNING in fm/cp_fm_elpa.F:522 :: Setting real_kernel for ELPA failed ***.

This has happened with different cp2k containers, not just this one, even when pulling directly from Docker Hub. I am using SingularityCE v4.0, and this is the output from within the container when running cp2k -v:

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CP2K version 2024.1 (Development Version) Source code revision git:5b092d7 cp2kflags: omp libint fftw3 libxc libgrpp pexsi elpa parallel mpi_f08 scalapack cosma quip deepmd xsmm plumed2 spglib libdftd4 sirius libvori libbqb libtorch libvdwxc hdf5 compiler: GCC version 11.4.0 compiler options: -cpp -I /opt/cp2k/tools/toolchain/install/openmpi-4.1.6/include -I /opt/cp2k/tools/toolchain/install/openblas-0.3.27/include -I /opt/cp2k/tools/toolchain/install/fftw-3.3.10/include -I /opt/cp2k/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include -I /opt/cp2k/tools/toolchain/install/libxc-6.2.2/include -I /opt/cp2k/tools/toolchain/install/libgrpp-main-20231215/include -I /opt/cp2k/tools/toolchain/install/libxsmm-1.17/include -I /opt/cp2k/tools/toolchain/install/COSMA-2.6.6/include -I /opt/cp2k/tools/toolchain/install/elpa-2024.03.001/cpu/include/elpa_openmp-2024.03.001/modules -I /opt/cp2k/tools/toolchain/install/elpa-2024.03.001/cpu/include/elpa_openmp-2024.03.001/elpa -I /opt/cp2k/tools/toolchain/install/scotch-6.0.0/include -I /opt/cp2k/tools/toolchain/install/superlu_dist-6.1.0/include -I /opt/cp2k/tools/toolchain/install/pexsi-1.2.0/include -I /opt/cp2k/tools/toolchain/install/quip-0.9.10/include -I /opt/cp2k/tools/toolchain/install/gsl-2.7/include -I /opt/cp2k/tools/toolchain/install/libdeepmd_c-2.2.7/include -I /opt/cp2k/tools/toolchain/install/hdf5-1.14.2/include -I /opt/cp2k/tools/toolchain/install/libvdwxc-0.4.0/include -I /opt/cp2k/tools/toolchain/install/spglib-2.3.1/include -I /opt/cp2k/tools/toolchain/install/SpFFT-1.1.0/include -I /opt/cp2k/tools/toolchain/install/SpLA-1.6.1/include/spla -I /opt/cp2k/tools/toolchain/install/sirius-7.5.2/include -I /opt/cp2k/tools/toolchain/install/dftd4-3.6.0/include -I /opt/cp2k/tools/toolchain/install/dftd4-3.6.0/include/dftd4/GNU-11.4.0 -I /opt/cp2k/tools/toolchain/install/dftd4-3.6.0/include/mctc-lib/GNU-11.4.0 -I /opt/cp2k/src/start/ -I /opt/cp2k/obj/local/psmp/exts/dbcsr -I /opt/cp2k/tools/toolchain/install/openmpi-4.1.6/include -I /opt/cp2k/tools/toolchain/install/openmpi-4.1.6/lib -imultiarch x86_64-linux-gnu -D_REENTRANT -D __LIBXSMM -D __parallel -D __MPI_F08 -D __FFTW3 -D __LIBINT -D __LIBXC -D __LIBGRPP -D __SCALAPACK -D __COSMA -D __ELPA -D __LIBPEXSI -D __QUIP -D __GSL -D __PLUMED2 -D __DEEPMD -D __HDF5 -D __LIBVDWXC -D __SPGLIB -D __LIBVORI -D __LIBTORCH -D __SPFFT -D __SPLA -D __SIRIUS -D __DFTD4 -D __COMPILE_ARCH="local" -D __COMPILE_DATE="Mon Jul 1 20:22:13 UTC 2024" -D __COMPILE_HOST="5bc8c4d74319" -D __COMPILE_REVISION="git:5b092d7" -D __DATA_DIR="/opt/cp2k/data" -D __SHORT_FILE__="start/cp2k.F" -mtune=skylake-avx512 -march=x86-64 -g -O3 -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=unused-parameter -Werror=unused-label -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only -std=f2008 -fno-omit-frame-pointer -fopenmp -funroll-loops -fbacktrace -ffree-form -fimplicit-none -fallow-argument-mismatch -fpre-include=/usr/include/finclude/math-vector-fortran.h

Could you help me troubleshoot and resolve this issue?

[Krack Matthias]

Hi

 

That’s just a warning which is not specific to the use of containerized CP2K and/or singularity. I usually ignore it.

 

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[Ivan Bosch]

Sure, but does this warning mean that the ELPA library is not being used to diagonalize?

Thanks

[Krack Matthias]

You can use the print key https://manual.cp2k.org/trunk/CP2K_INPUT/GLOBAL/PRINT_ELPA.html to get more information about the ELPA usage.

 

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[Ivan Bosch]

Thanks for your response,

I ran a test with the container using ELPA, which is when the warning in question appears, and another with ScalaPack with an input for only 5 steps. These are the results I obtained:

[root@irblogin01 outputs_tests]# grep diag devel_elpa_autokernel_test.out | tail -4
qs_ot_get_derivative_diag 160 12.0 0.002 0.003 3.273 4.061
qs_ot_p2m_diag 161 11.0 0.026 0.104 2.773 2.863
cp_fm_diag_elpa 161 13.0 0.000 0.001 2.013 2.015
cp_fm_diag_elpa_base 161 14.0 0.933 1.876 0.941 1.889
[root@irblogin01 outputs_tests]# grep diag devel_elpa_avx512_block6kernel_test.out | tail -4
qs_ot_get_derivative_diag 160 12.0 0.002 0.003 3.251 3.954
qs_ot_p2m_diag 161 11.0 0.026 0.103 2.772 2.862
cp_fm_diag_elpa 161 13.0 0.000 0.001 2.011 2.012
cp_fm_diag_elpa_base 161 14.0 0.933 1.874 0.940 1.888
[root@irblogin01 outputs_tests]# grep diag devel_scalapack_test.out | tail -4
qs_ot_get_derivative_diag 160 12.0 0.002 0.003 3.319 4.190
qs_ot_p2m_diag 161 11.0 0.026 0.101 2.090 2.175

In this case, there is no significant acceleration when using ELPA.

However, with version 2024.1 installed with Spack, where I have verified that ELPA works well, I get these results:

[root@irblogin01 outputs_tests]# grep diag 2024.1_scalapack_test.out | tail -4
qs_ot_p2m_diag 161 11.0 0.010 0.017 1.828 1.841
qs_ot_get_derivative_diag 160 12.0 0.002 0.002 1.410 1.421
[root@irblogin01 outputs_tests]# grep diag 2024.1_elpa_avx512_block6kernel_test.out | tail -4
qs_ot_get_derivative_diag 160 12.0 0.002 0.002 1.397 1.408
qs_ot_p2m_diag 161 11.0 0.010 0.017 1.190 1.205
cp_fm_diag_elpa 161 13.0 0.000 0.001 0.816 0.817
cp_fm_diag_elpa_base 161 14.0 0.321 0.646 0.327 0.662

In these, I do observe an improvement in the timings.

[Krack Matthias]

Thanks for your report.

Did you also check with the print key which ELPA kernel is actually used?

 

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