Tensor contraction of Aij x B ijkl -> C kl not working

[LaurinL0801]

I want to contract to tensors $A_{ij}$ and $B_{ijkl}$ to tensor $C_{kl}$, like

$$ A_{ij} \otimes B_{ijkl} \rightarrow C_{kl}. $$

However, this did not work and gave a segmentation fault.

I am using the C interface and am trying to write haskell bindings. The error can also be reproduced in a refactored version of C++ example 5.

Compiled with OpenMPI v5.0.6 and G++ v14.3.0

 sorting contraction indices
 compatibility of (1|2): Not compatible
 compatibility of (34|21): Transposed
 No redistribution of (34|21)
 Redistribution of (1|2) compatible with (34|21)
==== backtrace (tid:1457695) ====
 0 0x00000000000419c0 __GI___sigaction()  ???:0
 1 0x00000000002f8c0e __dbcsr_tensor_reshape_MOD_dbcsr_t_reshape()  ???:0
 2 0x00000000002bed3b __dbcsr_tensor_MOD_dbcsr_t_copy_expert()  ???:0
 3 0x00000000002c3a6a __dbcsr_tensor_MOD_dbcsr_t_remap.constprop.0()  ???:0
 4 0x00000000002d6c24 __dbcsr_tensor_MOD_reshape_mm_compatible.constprop.0()  ???:0
 5 0x00000000002e1431 __dbcsr_tensor_MOD_dbcsr_t_contract_expert.constprop.0()  ???:0
 6 0x00000000002e8106 __dbcsr_tensor_MOD_dbcsr_t_contract()  ???:0
 7 0x000000000004ef25 c_dbcsr_t_contract_r_dp()  ???:0
 8 0x0000000000403fc0 main()  ???:0
 9 0x000000000002a4d8 __libc_start_call_main()  ???:0
10 0x000000000002a59b __libc_start_main_alias_2()  ???:0
11 0x00000000004044a5 _start()  ???:0
=================================
[1]    1457695 segmentation fault (core dumped)  ./result/bin/dbcsr_tensor_example_test

Is this wanted behavior for Tensor 2 contracted with Tensor 4 -> Tensor 2, or should this work?

If, it should work, how would that be?

[alazzaro]

Thanks for reporting this problem. Unfortunately, who wrote the code left time ago, so I'm not sure how to reply to this question... I see you are sharing the code, so I will try on my side to reproduce it (I'm not really promising anything here). Could you write down the instructions you are using to build the library + number of threads and MPI ranks you are using to run it?

[LaurinL0801]

I am building the library with nix which produces the following build logs

Running phase: unpackPhase
unpacking source archive /nix/store/dm2w8fg38crs4fm3215mfz7kvsd6m57v-source
source root is source
Running phase: patchPhase
patching script interpreter paths in .
./tools/build_libsmm/generate: interpreter directive changed from "#!/bin/bash -e" to "/nix/store/gkwbw9nzbkbz298njbn3577zmrnglbbi-bash-5.3p0/bin/bash -e"
./tests/generate_libsmm_acc_unittest_multiply.py: interpreter directive changed from "#!/usr/bin/env python3" to "/nix/store/9yh9ak97gn659bk4d3n411fx6c0ng7s2-python3-3.13.5/bin/python3"
./tests/generate_libsmm_acc_timer_multiply.py: interpreter directive changed from "#!/usr/bin/env python3" to "/nix/store/9yh9ak97gn659bk4d3n411fx6c0ng7s2-python3-3.13.5/bin/python3"
./src/acc/opencl/smm/tune_multiply.sh: interpreter directive changed from "#!/usr/bin/env bash" to "/nix/store/gkwbw9nzbkbz298njbn3577zmrnglbbi-bash-5.3p0/bin/bash"
./src/acc/opencl/smm/tune_multiply.py: interpreter directive changed from "#!/usr/bin/env python3" to "/nix/store/9yh9ak97gn659bk4d3n411fx6c0ng7s2-python3-3.13.5/bin/python3"
./src/acc/opencl/smm/opencl_test.sh: interpreter directive changed from "#!/usr/bin/env bash" to "/nix/store/gkwbw9nzbkbz298njbn3577zmrnglbbi-bash-5.3p0/bin/bash"
./src/acc/opencl/acc_opencl.sh: interpreter directive changed from "#!/usr/bin/env bash" to "/nix/store/gkwbw9nzbkbz298njbn3577zmrnglbbi-bash-5.3p0/bin/bash"
./src/acc/opencl/acc_getenv.sh: interpreter directive changed from "#!/usr/bin/env bash" to "/nix/store/gkwbw9nzbkbz298njbn3577zmrnglbbi-bash-5.3p0/bin/bash"
./src/acc/libsmm_acc/tune/tune_submit.py: interpreter directive changed from "#!/usr/bin/env python3" to "/nix/store/9yh9ak97gn659bk4d3n411fx6c0ng7s2-python3-3.13.5/bin/python3"
./src/acc/libsmm_acc/tune/tune_setup.py: interpreter directive changed from "#!/usr/bin/env python3" to "/nix/store/9yh9ak97gn659bk4d3n411fx6c0ng7s2-python3-3.13.5/bin/python3"
./src/acc/libsmm_acc/tune/tune_merge.py: interpreter directive changed from "#!/usr/bin/env python3" to "/nix/store/9yh9ak97gn659bk4d3n411fx6c0ng7s2-python3-3.13.5/bin/python3"
./src/acc/libsmm_acc/tune/tune_collect.py: interpreter directive changed from "#!/usr/bin/env python3" to "/nix/store/9yh9ak97gn659bk4d3n411fx6c0ng7s2-python3-3.13.5/bin/python3"
./src/acc/libsmm_acc/tune/cleanup.sh: interpreter directive changed from "#!/bin/bash -e" to "/nix/store/gkwbw9nzbkbz298njbn3577zmrnglbbi-bash-5.3p0/bin/bash -e"
./src/acc/libsmm_acc/tune/archive.sh: interpreter directive changed from "#!/bin/bash -e" to "/nix/store/gkwbw9nzbkbz298njbn3577zmrnglbbi-bash-5.3p0/bin/bash -e"
./src/acc/libsmm_acc/generate_parameters.py: interpreter directive changed from "#!/usr/bin/env python3" to "/nix/store/9yh9ak97gn659bk4d3n411fx6c0ng7s2-python3-3.13.5/bin/python3"
./src/acc/libsmm_acc/generate_kernels.py: interpreter directive changed from "#!/usr/bin/env python3" to "/nix/store/9yh9ak97gn659bk4d3n411fx6c0ng7s2-python3-3.13.5/bin/python3"
./src/acc/acc_triplets.sh: interpreter directive changed from "#!/usr/bin/env bash" to "/nix/store/gkwbw9nzbkbz298njbn3577zmrnglbbi-bash-5.3p0/bin/bash"
./.pre-commit/clang-format-fypp.sh: interpreter directive changed from "#!/usr/bin/env bash" to "/nix/store/gkwbw9nzbkbz298njbn3577zmrnglbbi-bash-5.3p0/bin/bash"
./.pre-commit/check_header.py: interpreter directive changed from "#!/usr/bin/env python3" to "/nix/store/9yh9ak97gn659bk4d3n411fx6c0ng7s2-python3-3.13.5/bin/python3"
./.ci/daint.cscs.ch/ocl.test.sh: interpreter directive changed from "#!/bin/bash -l" to "/nix/store/gkwbw9nzbkbz298njbn3577zmrnglbbi-bash-5.3p0/bin/bash -l"
./.ci/daint.cscs.ch/ocl.build.sh: interpreter directive changed from "#!/bin/bash -l" to "/nix/store/gkwbw9nzbkbz298njbn3577zmrnglbbi-bash-5.3p0/bin/bash -l"
./.ci/daint.cscs.ch/intel.test.sh: interpreter directive changed from "#!/bin/bash -l" to "/nix/store/gkwbw9nzbkbz298njbn3577zmrnglbbi-bash-5.3p0/bin/bash -l"
./.ci/daint.cscs.ch/intel.build.sh: interpreter directive changed from "#!/bin/bash -l" to "/nix/store/gkwbw9nzbkbz298njbn3577zmrnglbbi-bash-5.3p0/bin/bash -l"
./.ci/daint.cscs.ch/gnu.test.sh: interpreter directive changed from "#!/bin/bash -l" to "/nix/store/gkwbw9nzbkbz298njbn3577zmrnglbbi-bash-5.3p0/bin/bash -l"
./.ci/daint.cscs.ch/gnu.build.sh: interpreter directive changed from "#!/bin/bash -l" to "/nix/store/gkwbw9nzbkbz298njbn3577zmrnglbbi-bash-5.3p0/bin/bash -l"
./.ci/daint.cscs.ch/cray.test.sh: interpreter directive changed from "#!/bin/bash -l" to "/nix/store/gkwbw9nzbkbz298njbn3577zmrnglbbi-bash-5.3p0/bin/bash -l"
./.ci/daint.cscs.ch/cray.build.sh: interpreter directive changed from "#!/bin/bash -l" to "/nix/store/gkwbw9nzbkbz298njbn3577zmrnglbbi-bash-5.3p0/bin/bash -l"
substituteStream() in derivation dbcsr-2.8.0: WARNING: '--replace' is deprecated, use --replace-{fail,warn,quiet}. (file 'src/CMakeLists.txt')
Running phase: updateAutotoolsGnuConfigScriptsPhase
Running phase: configurePhase
fixing cmake files...
cmake flags: -DCMAKE_FIND_USE_SYSTEM_PACKAGE_REGISTRY=OFF -DCMAKE_FIND_USE_PACKAGE_REGISTRY=OFF -DCMAKE_EXPORT_NO_PACKAGE_REGISTRY=ON -DCMAKE_BUILD_TYPE=Release -DCMAKE_INSTALL_LOCALEDIR=/nix/store/53ykmgx41c4f2by7rjcxy0xyaldiiwbv-dbcsr-2.8.0/share/locale -DCMAKE_INSTALL_LIBEXECDIR=/nix/store/53ykmgx41c4f2by7rjcxy0xyaldiiwbv-dbcsr-2.8.0/libexec -DCMAKE_INSTALL_LIBDIR=/nix/store/53ykmgx41c4f2by7rjcxy0xyaldiiwbv-dbcsr-2.8.0/lib -DCMAKE_INSTALL_DOCDIR=/nix/store/53ykmgx41c4f2by7rjcxy0xyaldiiwbv-dbcsr-2.8.0/share/doc/dbcsr -DCMAKE_INSTALL_INFODIR=/nix/store/53ykmgx41c4f2by7rjcxy0xyaldiiwbv-dbcsr-2.8.0/share/info -DCMAKE_INSTALL_MANDIR=/nix/store/53ykmgx41c4f2by7rjcxy0xyaldiiwbv-dbcsr-2.8.0/share/man -DCMAKE_INSTALL_INCLUDEDIR=/nix/store/53ykmgx41c4f2by7rjcxy0xyaldiiwbv-dbcsr-2.8.0/include -DCMAKE_INSTALL_SBINDIR=/nix/store/53ykmgx41c4f2by7rjcxy0xyaldiiwbv-dbcsr-2.8.0/sbin -DCMAKE_INSTALL_BINDIR=/nix/store/53ykmgx41c4f2by7rjcxy0xyaldiiwbv-dbcsr-2.8.0/bin -DCMAKE_INSTALL_NAME_DIR=/nix/store/53ykmgx41c4f2by7rjcxy0xyaldiiwbv-dbcsr-2.8.0/lib -DCMAKE_POLICY_DEFAULT_CMP0025=NEW -DCMAKE_FIND_FRAMEWORK=LAST -DCMAKE_STRIP=/nix/store/63dcaljcwihdb9xd86fk7kbyvy0x7rcx-gfortran-wrapper-14.3.0/bin/strip -DCMAKE_RANLIB=/nix/store/63dcaljcwihdb9xd86fk7kbyvy0x7rcx-gfortran-wrapper-14.3.0/bin/ranlib -DCMAKE_AR=/nix/store/63dcaljcwihdb9xd86fk7kbyvy0x7rcx-gfortran-wrapper-14.3.0/bin/ar -DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_COMPILER=g++ -DCMAKE_INSTALL_PREFIX=/nix/store/53ykmgx41c4f2by7rjcxy0xyaldiiwbv-dbcsr-2.8.0 -DUSE_OPENMP=ON -DUSE_SMM=libxsmm -DWITH_C_API=ON -DBUILD_TESTING=ON -DTEST_OMP_THREADS=2 -DTEST_MPI_RANKS=2 -DENABLE_SHARED=ON -DUSE_MPI=ON
-- The C compiler identification is GNU 14.3.0
-- The CXX compiler identification is GNU 14.3.0
-- Detecting C compiler ABI info
-- Detecting C compiler ABI info - done
-- Check for working C compiler: /nix/store/63dcaljcwihdb9xd86fk7kbyvy0x7rcx-gfortran-wrapper-14.3.0/bin/gcc - skipped
-- Detecting C compile features
-- Detecting C compile features - done
-- Detecting CXX compiler ABI info
-- Detecting CXX compiler ABI info - done
-- Check for working CXX compiler: /nix/store/63dcaljcwihdb9xd86fk7kbyvy0x7rcx-gfortran-wrapper-14.3.0/bin/g++ - skipped
-- Detecting CXX compile features
-- Detecting CXX compile features - done
-- The Fortran compiler identification is GNU 14.3.0
-- Detecting Fortran compiler ABI info
-- Detecting Fortran compiler ABI info - done
-- Check for working Fortran compiler: /nix/store/63dcaljcwihdb9xd86fk7kbyvy0x7rcx-gfortran-wrapper-14.3.0/bin/gfortran - skipped
-- Found OpenMP_C: -fopenmp (found version "4.5")
-- Found OpenMP_CXX: -fopenmp (found version "4.5")
-- Found OpenMP_Fortran: -fopenmp (found version "4.5")
-- Found OpenMP: TRUE (found version "4.5")
-- Using libxsmm for Small Matrix Multiplication
-- Found PkgConfig: /nix/store/7vrzhnby95407cbbahn3fj3y98qifgby-pkg-config-wrapper-0.29.2/bin/pkg-config (found version "0.29.2")
-- Checking for module 'libxsmmext-static'
--   No package 'libxsmmext-static' found
-- Checking for module 'libxsmmext'
--   Found libxsmmext, version 1.17.0
-- Checking for module 'libxsmmf-static'
--   No package 'libxsmmf-static' found
-- Checking for module 'libxsmmf'
--   Found libxsmmf, version 1.17.0
-- Looking for Fortran sgemm
-- Looking for Fortran sgemm - not found
-- Performing Test CMAKE_HAVE_LIBC_PTHREAD
-- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success
-- Found Threads: TRUE
-- Looking for Fortran sgemm
-- Looking for Fortran sgemm - found
-- Found BLAS: /nix/store/l23bqhfgsn04l82r5723nm276a5khg70-blas-3/lib/libblas.so
-- Looking for Fortran cheev
-- Looking for Fortran cheev - found
-- A library with LAPACK API found.
-- Found Python: /nix/store/9yh9ak97gn659bk4d3n411fx6c0ng7s2-python3-3.13.5/bin/python3.13 (found version "3.13.5") found components: Interpreter
-- Found MPI_C: /nix/store/bl4liqr0fmwq2jchb2j3lxaxcyj85lx2-openmpi-5.0.6/lib/libmpi.so (found version "3.1")
-- Found MPI_CXX: /nix/store/bl4liqr0fmwq2jchb2j3lxaxcyj85lx2-openmpi-5.0.6/lib/libmpi.so (found version "3.1")
-- Found MPI_Fortran: /nix/store/bl4liqr0fmwq2jchb2j3lxaxcyj85lx2-openmpi-5.0.6/lib/libmpi_usempif08.so (found version "3.1")
-- Found MPI: TRUE (found version "3.1") found components: C CXX Fortran
-- Performing Test f2008-norm2
-- Performing Test f2008-norm2 - Success
-- Performing Test f2008-block_construct
-- Performing Test f2008-block_construct - Success
-- Performing Test f2008-contiguous
-- Performing Test f2008-contiguous - Success
-- Performing Test f95-reshape-order-allocatable
-- Performing Test f95-reshape-order-allocatable - Success
-- FYPP preprocessor found.
Tests will run with 2 MPI ranks and 2 OpenMP threads each
-- Configuring done (5.7s)
-- Generating done (0.1s)
CMake Warning:
  Manually-specified variables were not used by the project:

    CMAKE_EXPORT_NO_PACKAGE_REGISTRY
    CMAKE_POLICY_DEFAULT_CMP0025
    ENABLE_SHARED

For threads and MPI ranks I tried multiple from going from 1 up to 5 for either. The error, however persists all the time.