[CP2K-user] [CP2K:20343] Build failure of CP2K v2024.1 with GCC 10.2 due to unexpected inability to handle default initialization of derived types with allocatable components

[Arno]

Hello, 

I am running into the following compilation error when trying to build CP2K 
v2024.1 with GCC 10.2.0:

/mnt/lustre/e1000/home/z04/shared/cp2k/cp2k-2024.1/src/cp_eri_mme_interface.F:25:7:

   25 |    USE eri_mme_test,                    ONLY: 
eri_mme_2c_perf_acc_test,&
      |       1
Error: The rank of the element in the structure constructor at (1) does not 
match that of the component (0/1)

I believe this relates to the following in cp_eri_mme_interface.F:

TYPE cp_eri_mme_param
  TYPE(cp_logger_type), POINTER :: logger => NULL()
  ! There is a bug with some older compilers preventing a default 
initialization of derived types with allocatable components 
#if __GNUC__ < 9 || (__GNUC__ == 9 && __GNUC_MINOR__ < 5)
    TYPE(eri_mme_param)  :: par
#else
    TYPE(eri_mme_param) :: par = eri_mme_param()
#endif

Based on this and your successful builds of CP2K v2024.1 with GCC 9.5 and 
10.5 in the dashboard I would not expect this to fail. 

Would you be able to advise on how to resolve this, short of using another 
version of GCC?  Is GCC 10.2.0 perhaps an edge case of a version that has 
the same bug that is not caught by the above workaround?  

The full compilation command is as follows (I have checked that the mpifort 
command is indeed using GCC 10.2.0): 

/work/y07/shared/cirrus-software/openmpi/4.1.6/bin/mpifort -c 
-fno-omit-frame-pointer -fopenmp -g -mtune=native  -O3 -funroll-loops   
-I/work/y07/shared/cirrus-software/openmpi/4.1.6/include -pthread  -m64 
-I/mnt/lustre/e1000/home/y07/shared/cirrus-software/oneapi/mkl/2024.0/include 
-I'/work/z04/shared/cp2k/cp2k-2024.1/tools/toolchain/install/fftw-3.3.10/include' 
-I'/work/z04/shared/cp2k/cp2k-2024.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' 
-I'/work/z04/shared/cp2k/cp2k-2024.1/tools/toolchain/install/libxc-6.2.2/include' 
-I'/work/z04/shared/cp2k/cp2k-2024.1/tools/toolchain/install/libgrpp-main-20231215/include' 
-I'/work/z04/shared/cp2k/cp2k-2024.1/tools/toolchain/install/libxsmm-1.17/include' 
-I'/work/z04/shared/cp2k/cp2k-2024.1/tools/toolchain/install/COSMA-2.6.6/include' 
-I'/work/z04/shared/cp2k/cp2k-2024.1/tools/toolchain/install/elpa-2023.05.001/cpu/include/elpa_openmp-2023.05.001/modules' 
-I'/work/z04/shared/cp2k/cp2k-2024.1/tools/toolchain/install/elpa-2023.05.001/cpu/include/elpa_openmp-2023.05.001/elpa' 
-I'/work/z04/shared/cp2k/cp2k-2024.1/tools/toolchain/install/gsl-2.7/include' 
-I/work/z04/shared/cp2k/cp2k-2024.1/tools/toolchain/install/hdf5-1.14.2/include 
-I/work/z04/shared/cp2k/cp2k-2024.1/tools/toolchain/install/libvdwxc-0.4.0/include 
-I/work/z04/shared/cp2k/cp2k-2024.1/tools/toolchain/install/spglib-1.16.2/include 
-I'/work/z04/shared/cp2k/cp2k-2024.1/tools/toolchain/install/SpFFT-1.0.6/include' 
-I'/work/z04/shared/cp2k/cp2k-2024.1/tools/toolchain/install/SpLA-1.5.5/include/spla' 
-I/work/z04/shared/cp2k/cp2k-2024.1/tools/toolchain/install/sirius-7.4.3/include 
-fbacktrace -ffree-form -fimplicit-none -std=f2008  -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  -D__LIBXSMM  -D__parallel -D__MPI_F08 -D__MKL -D__FFTW3 
 -D__SCALAPACK -D__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP -D__COSMA 
-D__ELPA  -D__GSL -D__PLUMED2 -D__HDF5 -D__LIBVDWXC -D__SPGLIB -D__LIBVORI 
-D__SPFFT    -D__SPLA -D__SIRIUS   -fallow-argument-mismatch 
-D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Thu May  9 17:32:33 BST 
2024\"" -D__COMPILE_HOST="\"cirrus-login1\"" 
-D__COMPILE_REVISION="\"git:b4a17a5\"" 
-D__DATA_DIR="\"/mnt/lustre/e1000/home/z04/shared/cp2k/cp2k-2024.1/data\"" 
-D__SHORT_FILE__="\"cp_eri_mme_interface.F\"" 
-I'/mnt/lustre/e1000/home/z04/shared/cp2k/cp2k-2024.1/src/' 
-I'/mnt/lustre/e1000/home/z04/shared/cp2k/cp2k-2024.1/obj/local/psmp/exts/dbcsr' 
cp_eri_mme_interface.F90

This follows a toolchain build of the dependencies using the following 
command:

./install_cp2k_toolchain.sh -j 18 --with-gcc=system --mpi-mode=openmpi 
--with-openmpi=system --math-mode=mkl --with-mkl=system --with-openblas=no 
--with-plumed 

For completeness I have attached attached the ARCH file and 
toolchain-installed setup file that I am sourcing prior to the CP2K build.

Many thanks in advance, 

Arno



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