StartDate: 2023-03-24 19:39:33+00:00 CpuId: 32x AMD EPYC (3rd Gen) (Milan) [Zen 3], 7nm (SMT disabled) CommitSHA: dc34ec903ce29fa3e138f690b3e7fbdf40732b94 CommitTime: 2023-03-24 16:55:38 +0100 CommitAuthor: Ole Schuett CommitSubject: Add generate_apptainer_def_files.py to test_python.sh Populating docker build cache... done. #################### Building Image cp2k-cmake #################### Dockerfile: /tools/docker/Dockerfile.test_cmake Build-Path: / Build-Args: GIT_COMMIT_SHA=dc34ec903ce29fa3e138f690b3e7fbdf40732b94 DEPRECATED: The legacy builder is deprecated and will be removed in a future release. BuildKit is currently disabled; enable it by removing the DOCKER_BUILDKIT=0 environment-variable. Sending build context to Docker daemon 367.8MB Step 1/43 : FROM ubuntu:22.04 22.04: Pulling from library/ubuntu 2ab09b027e7f: Pulling fs layer 2ab09b027e7f: Verifying Checksum 2ab09b027e7f: Download complete 2ab09b027e7f: Pull complete Digest: sha256:67211c14fa74f070d27cc59d69a7fa9aeff8e28ea118ef3babc295a0428a6d21 Status: Downloaded newer image for ubuntu:22.04 ---> 08d22c0ceb15 Step 2/43 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 47a3542ef7e0 Step 3/43 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> e86e12710088 Step 4/43 : RUN ./install_requirements.sh ubuntu:22.04 ---> Using cache ---> 5ad7a46db6e4 Step 5/43 : RUN mkdir scripts ---> Using cache ---> 2ed50184e1de Step 6/43 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/parse_if.py ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./scripts/ ---> Using cache ---> 2cfaec0caa31 Step 7/43 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> e3c7243c9e7e Step 8/43 : RUN ./install_cp2k_toolchain.sh --install-all --with-gcc=system --dry-run ---> Using cache ---> f053587e71f2 Step 9/43 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 27b6a69300c0 Step 10/43 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> af05dc2abbcf Step 11/43 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 72a9160365c6 Step 12/43 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 08767ccb9543 Step 13/43 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> c93c73c59c7d Step 14/43 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 46507f029160 Step 15/43 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> a3d4507934f4 Step 16/43 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> 685c0a7bb753 Step 17/43 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> b6060b066447 Step 18/43 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> 8aaf7d16b2e3 Step 19/43 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 828b2697b61f Step 20/43 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 2f8752bf29da Step 21/43 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> cdd2991d30c3 Step 22/43 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> de789914448a Step 23/43 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> 102898d8e707 Step 24/43 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> 055fbb9b34a4 Step 25/43 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> 701bcf41a83b Step 26/43 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 59acf763e116 Step 27/43 : COPY ./tools/toolchain/scripts/arch_base.tmpl ./tools/toolchain/scripts/generate_arch_files.sh ./scripts/ ---> Using cache ---> da2c17ca82a1 Step 28/43 : RUN ./scripts/generate_arch_files.sh && rm -rf ./build ---> Using cache ---> 89c7d0cefba2 Step 29/43 : COPY ./tools/build_utils/fypp /bin/fypp ---> 60d995c256a6 Step 30/43 : COPY ./tools/docker/scripts/install_dbcsr.sh ./scripts/ ---> e4be66c017cb Step 31/43 : RUN ./scripts/install_dbcsr.sh && rm -rf ./build ---> Running in 37fe91874996 ==================== Installing DBCSR ==================== Installing from scratch into /opt/cp2k-toolchain/install/DBCSR -- The C compiler identification is GNU 11.3.0 -- The CXX compiler identification is GNU 11.3.0 -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/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: /usr/bin/g++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- The Fortran compiler identification is GNU 11.3.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/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 BLAS for Small Matrix Multiplication -- 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 -- Performing Test _openblascheck_has_OMP -- Performing Test _openblascheck_has_OMP - Success -- Found BLAS: /opt/cp2k-toolchain/install/openblas-0.3.21/lib/libopenblas.so -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- A library with LAPACK API found. -- Found Python: /usr/bin/python3.10 (found version "3.10.6") found components: Interpreter -- Found MPI_C: /opt/cp2k-toolchain/install/mpich-4.0.3/lib/libmpi.so (found version "4.0") -- Found MPI_CXX: /opt/cp2k-toolchain/install/mpich-4.0.3/lib/libmpicxx.so (found version "4.0") -- Found MPI_Fortran: /opt/cp2k-toolchain/install/mpich-4.0.3/lib/libmpifort.so (found version "4.0") -- Found MPI: TRUE (found version "4.0") found components: C CXX Fortran -- Setting build type to 'Release' as none was specified. -- 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. -- Configuring done -- Generating done -- Build files have been written to: /opt/cp2k-toolchain/build/dbcsr-2.5.0/build [ 1%] Generating work/dbcsr_work_operations.F [ 1%] Generating acc/dbcsr_acc_device.F [ 3%] Generating acc/cuda/dbcsr_cuda_profiling.F [ 3%] Generating acc/dbcsr_acc_devmem.F [ 4%] Generating acc/dbcsr_acc_event.F [ 6%] Generating acc/dbcsr_acc_stream.F [ 6%] Generating acc/dbcsr_acc_init.F [ 6%] Generating acc/dbcsr_acc_timings.F [ 6%] Generating acc/dbcsr_acc_hostmem.F [ 6%] Generating block/dbcsr_iterator_operations.F [ 7%] Generating base/dbcsr_base_hooks.F [ 7%] Generating base/dbcsr_machine.F [ 7%] Generating acc/hip/dbcsr_hip_profiling.F [ 9%] Generating base/dbcsr_kinds.F [ 9%] Generating block/dbcsr_index_operations.F [ 9%] Generating block/dbcsr_block_access.F [ 10%] Generating core/dbcsr_list_routinereport.F [ 12%] Generating core/dbcsr_list_timerenv.F [ 12%] Generating base/dbcsr_machine_internal.F [ 12%] Generating core/dbcsr_list.F [ 12%] Generating core/dbcsr_print_messages.F [ 12%] Generating core/dbcsr_array_types.F [ 12%] Generating core/dbcsr_error_handling.F [ 13%] Generating core/dbcsr_iter_types.F [ 13%] Generating core/dbcsr_dict.F [ 13%] Generating core/dbcsr_methods.F [ 13%] Generating core/dbcsr_list_callstackentry.F [ 13%] Generating block/dbcsr_block_operations.F [ 13%] Generating core/dbcsr_list_routinestat.F [ 13%] Generating core/dbcsr_lib.F [ 15%] Generating core/dbcsr_config.F [ 16%] Generating core/dbcsr_log_handling.F [ 18%] Generating core/dbcsr_timings.F [ 18%] Generating core/dbcsr_timings_base_type.F [ 18%] Generating core/dbcsr_timings_report.F [ 18%] Generating core/dbcsr_timings_types.F [ 19%] Generating core/dbcsr_types.F [ 19%] Generating data/dbcsr_data_methods.F [ 21%] Generating data/dbcsr_data_operations.F [ 21%] Generating data/dbcsr_data_methods_low.F [ 21%] Generating data/dbcsr_mem_methods.F [ 22%] Generating data/dbcsr_data_types.F [ 22%] Generating data/dbcsr_ptr_util.F [ 22%] Generating dbcsr_api.F [ 24%] Generating dist/dbcsr_dist_methods.F [ 24%] Generating dist/dbcsr_dist_operations.F [ 25%] Generating mm/dbcsr_acc_operations.F [ 25%] Generating dist/dbcsr_dist_util.F [ 25%] Generating mm/dbcsr_mm_3d.F [ 27%] Generating mm/dbcsr_multiply_api.F [ 27%] Generating mm/dbcsr_mm.F [ 27%] Generating mm/dbcsr_mm_hostdrv.F [ 27%] Generating mm/dbcsr_mm_sched.F [ 27%] Generating mm/dbcsr_mm_common.F [ 27%] Generating mpi/dbcsr_mp_operations.F [ 28%] Generating mm/dbcsr_mm_dist_operations.F [ 28%] Generating mm/dbcsr_mm_types.F [ 30%] Generating mm/dbcsr_mm_cannon.F [ 30%] Generating mm/dbcsr_mm_csr.F [ 30%] Generating mm/dbcsr_mm_accdrv.F [ 30%] Generating mpi/dbcsr_mp_methods.F [ 31%] Generating mm/dbcsr_mm_multrec.F [ 33%] Generating mpi/dbcsr_mpiwrap.F [ 33%] Generating ops/dbcsr_csr_conversions.F [ 33%] Generating ops/dbcsr_io.F [ 34%] Generating ops/dbcsr_operations.F [ 34%] Generating ops/dbcsr_test_methods.F [ 34%] Generating ops/dbcsr_tests.F [ 36%] Generating ops/dbcsr_transformations.F [ 36%] Generating tas/dbcsr_tas_global.F [ 36%] Generating tas/dbcsr_tas_base.F [ 37%] Generating tas/dbcsr_tas_io.F [ 37%] Generating tas/dbcsr_tas_mm.F [ 37%] Generating tas/dbcsr_tas_reshape_ops.F [ 39%] Generating tas/dbcsr_tas_split.F [ 39%] Generating tas/dbcsr_tas_test.F [ 39%] Generating tas/dbcsr_tas_types.F [ 39%] Generating tas/dbcsr_tas_util.F [ 40%] Generating tensors/dbcsr_allocate_wrap.F [ 40%] Generating tensors/dbcsr_array_list_methods.F [ 40%] Generating tensors/dbcsr_tensor.F [ 40%] Generating tensors/dbcsr_tensor_index.F [ 40%] Generating tensors/dbcsr_tensor_api.F [ 42%] Generating tensors/dbcsr_tensor_block.F [ 42%] Generating tensors/dbcsr_tensor_reshape.F [ 43%] Generating tensors/dbcsr_tensor_io.F [ 45%] Generating tensors/dbcsr_tensor_test.F [ 45%] Generating tensors/dbcsr_tensor_split.F [ 45%] Generating utils/dbcsr_array_sort.F [ 45%] Generating tensors/dbcsr_tensor_types.F [ 45%] Generating utils/dbcsr_btree.F [ 46%] Generating utils/dbcsr_min_heap.F [ 48%] Generating utils/dbcsr_blas_operations.F [ 48%] Generating utils/dbcsr_files.F [ 48%] Generating utils/dbcsr_string_utilities.F [ 48%] Generating utils/dbcsr_toollib.F [ 50%] Building Fortran object src/CMakeFiles/dbcsr.dir/base/dbcsr_kinds.F.o [ 50%] Building Fortran object src/CMakeFiles/dbcsr.dir/acc/hip/dbcsr_hip_profiling.F.o [ 51%] Building Fortran object src/CMakeFiles/dbcsr.dir/utils/dbcsr_btree.F.o [ 53%] Building Fortran object src/CMakeFiles/dbcsr.dir/mm/dbcsr_mm_types.F.o [ 53%] Building Fortran object src/CMakeFiles/dbcsr.dir/base/dbcsr_machine_internal.F.o [ 54%] Building Fortran object src/CMakeFiles/dbcsr.dir/utils/dbcsr_string_utilities.F.o [ 54%] Building Fortran object src/CMakeFiles/dbcsr.dir/utils/dbcsr_array_sort.F.o 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/opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:18868:50: 18868 | CALL MPI_FILE_READ_AT_ALL(fh, offset, msg, msg_len, MPI_COMPLEX, MPI_STATUS_IGNORE, ierr) | 1 ...... 18890 | CALL MPI_FILE_READ_AT_ALL(fh, offset, msg, 1, MPI_COMPLEX, MPI_STATUS_IGNORE, ierr) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:18813:51: 18813 | CALL MPI_FILE_WRITE_AT_ALL(fh, offset, msg, msg_len, MPI_COMPLEX, MPI_STATUS_IGNORE, ierr) | 1 ...... 18835 | CALL MPI_FILE_WRITE_AT_ALL(fh, offset, msg, 1, MPI_COMPLEX, MPI_STATUS_IGNORE, ierr) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:18761:47: 18761 | CALL MPI_FILE_WRITE_AT(fh, offset, msg, msg_len, MPI_COMPLEX, MPI_STATUS_IGNORE, ierr) | 1 ...... 18783 | CALL MPI_FILE_WRITE_AT(fh, offset, msg, 1, MPI_COMPLEX, MPI_STATUS_IGNORE, ierr) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:18531:32: 18529 | CALL mpi_win_create(base(1), len, (2*real_4_size), MPI_INFO_NULL, comm, win, ierr) | 2 18530 | ELSE 18531 | CALL mpi_win_create(foo, len, (2*real_4_size), MPI_INFO_NULL, comm, win, ierr) | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:18487:27: 18484 | CALL mpi_irecv(msgout(1, 1), msglen, MPI_COMPLEX, source, my_tag, & | 2 ...... 18487 | CALL mpi_irecv(foo, msglen, MPI_COMPLEX, source, my_tag, & | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:18435:27: 18435 | CALL mpi_irecv(foo, msglen, MPI_COMPLEX, source, my_tag, & | 1 ...... 18484 | CALL mpi_irecv(msgout(1, 1), msglen, MPI_COMPLEX, source, my_tag, & | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:18384:27: 18381 | CALL mpi_isend(msgin(1, 1), msglen, MPI_COMPLEX, dest, my_tag, & | 2 ...... 18384 | CALL mpi_isend(foo, msglen, MPI_COMPLEX, dest, my_tag, & | 1 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:18331:27: 18331 | CALL mpi_isend(foo, msglen, MPI_COMPLEX, dest, my_tag, & | 1 ...... 18381 | CALL mpi_isend(msgin(1, 1), msglen, MPI_COMPLEX, dest, my_tag, & | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:17615:29: 17615 | CALL MPI_IALLGATHER(msgout, scount, MPI_COMPLEX, & | 1 ...... 17941 | CALL MPI_IALLGATHER(msgout, scount, MPI_COMPLEX, & | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:17573:28: 17573 | CALL MPI_ALLGATHER(msgout, scount, MPI_COMPLEX, & | 1 ...... 17762 | CALL MPI_ALLGATHER(msgout, scount, MPI_COMPLEX, & | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:17532:28: 17532 | CALL MPI_ALLGATHER(msgout, scount, MPI_COMPLEX, & | 1 ...... 17762 | CALL MPI_ALLGATHER(msgout, scount, MPI_COMPLEX, & | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:17368:25: 17368 | CALL mpi_gather(msg, msglen, MPI_COMPLEX, msg_gather, & | 1 ...... 17440 | CALL mpi_gather(msg, msglen, MPI_COMPLEX, msg_gather, & | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:17257:61: 17257 | CALL mpi_iscatter(msg_scatter, msglen, MPI_COMPLEX, msg, & | 1 ...... 17293 | CALL mpi_iscatter(msg_scatter, msglen, MPI_COMPLEX, msg, & | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:17194:42: 17194 | CALL mpi_allreduce(MPI_IN_PLACE, msg, msglen, MPI_COMPLEX, MPI_MIN, gid, ierr) | 1 ...... 17224 | CALL mpi_allreduce(MPI_IN_PLACE, msg, msglen, MPI_COMPLEX, MPI_PROD, gid, ierr) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:17134:42: 17134 | CALL mpi_allreduce(MPI_IN_PLACE, msg, msglen, MPI_COMPLEX, MPI_MAX, gid, ierr) | 1 ...... 17224 | CALL mpi_allreduce(MPI_IN_PLACE, msg, msglen, MPI_COMPLEX, MPI_PROD, gid, ierr) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:16950:45: 16950 | CALL mpi_allreduce(MPI_IN_PLACE, msg, msglen, MPI_COMPLEX, MPI_SUM, gid, ierr) | 1 ...... 17224 | CALL mpi_allreduce(MPI_IN_PLACE, msg, msglen, MPI_COMPLEX, MPI_PROD, gid, ierr) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-4) /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:16921:45: 16921 | CALL mpi_allreduce(MPI_IN_PLACE, msg, msglen, MPI_COMPLEX, MPI_SUM, gid, ierr) | 1 ...... 17224 | CALL mpi_allreduce(MPI_IN_PLACE, msg, msglen, MPI_COMPLEX, MPI_PROD, gid, ierr) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-3) /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:16817:45: 16817 | CALL mpi_allreduce(MPI_IN_PLACE, msg, msglen, MPI_COMPLEX, MPI_SUM, gid, ierr) | 1 ...... 17224 | CALL mpi_allreduce(MPI_IN_PLACE, msg, msglen, MPI_COMPLEX, MPI_PROD, gid, ierr) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:16644:25: 16644 | CALL mpi_ibcast(msg, msglen, MPI_COMPLEX, source, gid, request, ierr) | 1 ...... 16701 | CALL mpi_ibcast(msg, msglen, MPI_COMPLEX, source, gid, request, ierr) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:16611:24: 16611 | CALL mpi_bcast(msg, msglen, MPI_COMPLEX, source, gid, ierr) | 1 ...... 16756 | CALL mpi_bcast(msg, msglen, MPI_COMPLEX, source, gid, ierr) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:16534:23: 16534 | CALL mpi_recv(msg, msglen, MPI_COMPLEX, source, tag, gid, status, ierr) | 1 ...... 16573 | CALL mpi_recv(msg, msglen, MPI_COMPLEX, source, tag, gid, status, ierr) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:16462:23: 16462 | CALL mpi_send(msg, msglen, MPI_COMPLEX, dest, tag, gid, ierr) | 1 ...... 16493 | CALL mpi_send(msg, msglen, MPI_COMPLEX, dest, tag, gid, ierr) | 2 Warning: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:16257:27: 16257 | CALL MPI_FREE_MEM(DATA, mp_res) | 1 ...... 18973 | CALL MPI_FREE_MEM(DATA, mp_res) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/COMPLEX(4)). /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:16201:30: 16201 | CALL MPI_Get_address(ptr, type_descriptor%base, ierr) | 1 ...... 18917 | CALL MPI_Get_address(ptr, type_descriptor%base, ierr) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/COMPLEX(4)). /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:16174:47: 16174 | CALL MPI_FILE_READ_AT_ALL(fh, offset, msg, 1, MPI_DOUBLE_COMPLEX, MPI_STATUS_IGNORE, ierr) | 1 ...... 18890 | CALL MPI_FILE_READ_AT_ALL(fh, offset, msg, 1, MPI_COMPLEX, MPI_STATUS_IGNORE, ierr) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/COMPLEX(4)). /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:16119:48: 16119 | CALL MPI_FILE_WRITE_AT_ALL(fh, offset, msg, 1, MPI_DOUBLE_COMPLEX, MPI_STATUS_IGNORE, ierr) | 1 ...... 18835 | CALL MPI_FILE_WRITE_AT_ALL(fh, offset, msg, 1, MPI_COMPLEX, MPI_STATUS_IGNORE, ierr) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/COMPLEX(4)). /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:16067:44: 16067 | CALL MPI_FILE_WRITE_AT(fh, offset, msg, 1, MPI_DOUBLE_COMPLEX, MPI_STATUS_IGNORE, ierr) | 1 ...... 18783 | CALL MPI_FILE_WRITE_AT(fh, offset, msg, 1, MPI_COMPLEX, MPI_STATUS_IGNORE, ierr) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/COMPLEX(4)). /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:15892:29: 15892 | CALL mpi_rget(base(1), origin_len, handle_origin_datatype, source, disp_aint, & | 1 ...... 18608 | CALL mpi_rget(base(1), origin_len, handle_origin_datatype, source, disp_aint, & | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/COMPLEX(4)). /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:15813:32: 15813 | CALL mpi_win_create(base(1), len, (2*real_8_size), MPI_INFO_NULL, comm, win, ierr) | 1 ...... 18529 | CALL mpi_win_create(base(1), len, (2*real_4_size), MPI_INFO_NULL, comm, win, ierr) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/COMPLEX(4)). /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:15768:27: 15768 | CALL mpi_irecv(msgout(1, 1), msglen, MPI_DOUBLE_COMPLEX, source, my_tag, & | 1 ...... 18484 | CALL mpi_irecv(msgout(1, 1), msglen, MPI_COMPLEX, source, my_tag, & | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/COMPLEX(4)). /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:15665:27: 15665 | CALL mpi_isend(msgin(1, 1), msglen, MPI_DOUBLE_COMPLEX, dest, my_tag, & | 1 ...... 18381 | CALL mpi_isend(msgin(1, 1), msglen, MPI_COMPLEX, dest, my_tag, & | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/COMPLEX(4)). /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:15439:27: 15439 | CALL mpi_sendrecv(msgin, msglen_in, MPI_DOUBLE_COMPLEX, dest, send_tag, msgout, & | 1 ...... 18155 | CALL mpi_sendrecv(msgin, msglen_in, MPI_COMPLEX, dest, send_tag, msgout, & | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/COMPLEX(4)). /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:15404:30: 15404 | CALL MPI_IALLGATHERV(msgout, scount, MPI_DOUBLE_COMPLEX, msgin, rcount, & | 1 ...... 18120 | CALL MPI_IALLGATHERV(msgout, scount, MPI_COMPLEX, msgin, rcount, & | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/COMPLEX(4)). /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:15275:29: 15275 | CALL MPI_ALLGATHERV(msgout, scount, MPI_DOUBLE_COMPLEX, msgin, rcount, & | 1 ...... 17991 | CALL MPI_ALLGATHERV(msgout, scount, MPI_COMPLEX, msgin, rcount, & | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/COMPLEX(4)). /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:15225:29: 15225 | CALL MPI_IALLGATHER(msgout, scount, MPI_DOUBLE_COMPLEX, & | 1 ...... 17941 | CALL MPI_IALLGATHER(msgout, scount, MPI_COMPLEX, & | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/COMPLEX(4)). /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:15046:28: 15046 | CALL MPI_ALLGATHER(msgout, scount, MPI_DOUBLE_COMPLEX, & | 1 ...... 17762 | CALL MPI_ALLGATHER(msgout, scount, MPI_COMPLEX, & | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/COMPLEX(4)). /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:14771:26: 14771 | CALL mpi_gatherv(sendbuf, sendcount, MPI_DOUBLE_COMPLEX, & | 1 ...... 17487 | CALL mpi_gatherv(sendbuf, sendcount, MPI_COMPLEX, & | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/COMPLEX(4)). /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:14724:25: 14724 | CALL mpi_gather(msg, msglen, MPI_DOUBLE_COMPLEX, msg_gather, & | 1 ...... 17440 | CALL mpi_gather(msg, msglen, MPI_COMPLEX, msg_gather, & | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/COMPLEX(4)). /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:14613:28: 14613 | CALL mpi_iscatterv(msg_scatter, sendcounts, displs, MPI_DOUBLE_COMPLEX, msg, & | 1 ...... 17329 | CALL mpi_iscatterv(msg_scatter, sendcounts, displs, MPI_COMPLEX, msg, & | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/COMPLEX(4)). /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:14577:27: 14577 | CALL mpi_iscatter(msg_scatter, msglen, MPI_DOUBLE_COMPLEX, msg, & | 1 ...... 17293 | CALL mpi_iscatter(msg_scatter, msglen, MPI_COMPLEX, msg, & | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/COMPLEX(4)). /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:14508:42: 14508 | CALL mpi_allreduce(MPI_IN_PLACE, msg, msglen, MPI_DOUBLE_COMPLEX, MPI_PROD, gid, ierr) | 1 ...... 17224 | CALL mpi_allreduce(MPI_IN_PLACE, msg, msglen, MPI_COMPLEX, MPI_PROD, gid, ierr) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/COMPLEX(4)). /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:14358:26: 14358 | CALL mpi_scan(msg, res, msglen, MPI_DOUBLE_COMPLEX, MPI_SUM, gid, ierr) | 1 ...... 17074 | CALL mpi_scan(msg, res, msglen, MPI_COMPLEX, MPI_SUM, gid, ierr) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/COMPLEX(4)). /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:14318:28: 14318 | CALL mpi_reduce(msg, res, msglen, MPI_DOUBLE_COMPLEX, MPI_SUM, root, gid, ierr) | 1 ...... 17034 | CALL mpi_reduce(msg, res, msglen, MPI_COMPLEX, MPI_SUM, root, gid, ierr) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/COMPLEX(4)). /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:14134:46: 14134 | CALL mpi_iallreduce(MPI_IN_PLACE, msg, msglen, MPI_DOUBLE_COMPLEX, MPI_SUM, gid, request, ierr) | 1 ...... 16850 | CALL mpi_iallreduce(MPI_IN_PLACE, msg, msglen, MPI_COMPLEX, MPI_SUM, gid, request, ierr) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/COMPLEX(4)). /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:14040:24: 14040 | CALL mpi_bcast(msg, msglen, MPI_DOUBLE_COMPLEX, source, gid, ierr) | 1 ...... 16756 | CALL mpi_bcast(msg, msglen, MPI_COMPLEX, source, gid, ierr) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/COMPLEX(4)). /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:13985:25: 13985 | CALL mpi_ibcast(msg, msglen, MPI_DOUBLE_COMPLEX, source, gid, request, ierr) | 1 ...... 16701 | CALL mpi_ibcast(msg, msglen, MPI_COMPLEX, source, gid, request, ierr) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/COMPLEX(4)). /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:13857:23: 13857 | CALL mpi_recv(msg, msglen, MPI_DOUBLE_COMPLEX, source, tag, gid, status, ierr) | 1 ...... 16573 | CALL mpi_recv(msg, msglen, MPI_COMPLEX, source, tag, gid, status, ierr) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/COMPLEX(4)). /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:13777:23: 13777 | CALL mpi_send(msg, msglen, MPI_DOUBLE_COMPLEX, dest, tag, gid, ierr) | 1 ...... 16493 | CALL mpi_send(msg, msglen, MPI_COMPLEX, dest, tag, gid, ierr) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/COMPLEX(4)). /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:13708:27: 13708 | CALL mpi_alltoall(sb, count, MPI_DOUBLE_COMPLEX, & | 1 ...... 16424 | CALL mpi_alltoall(sb, count, MPI_COMPLEX, & | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/COMPLEX(4)). /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:13585:28: 13585 | CALL mpi_alltoallv(sb, scount, sdispl, MPI_DOUBLE_COMPLEX, & | 1 ...... 16301 | CALL mpi_alltoallv(sb, scount, sdispl, MPI_COMPLEX, & | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/COMPLEX(4)). /opt/cp2k-toolchain/build/dbcsr-2.5.0/build/src/mpi/dbcsr_mpiwrap.F:2053:25: 2053 | CALL mpi_allreduce(msg, res, msglen/2, MPI_2DOUBLE_PRECISION, MPI_MAXLOC, gid, ierr) | 1 ...... 17224 | CALL mpi_allreduce(MPI_IN_PLACE, msg, msglen, MPI_COMPLEX, MPI_PROD, gid, ierr) | 2 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)). 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93%] Building Fortran object src/CMakeFiles/dbcsr.dir/tensors/dbcsr_tensor_split.F.o [ 93%] Building Fortran object src/CMakeFiles/dbcsr.dir/tensors/dbcsr_tensor_reshape.F.o [ 95%] Building Fortran object src/CMakeFiles/dbcsr.dir/tensors/dbcsr_tensor.F.o [ 95%] Building Fortran object src/CMakeFiles/dbcsr.dir/tensors/dbcsr_tensor_test.F.o [ 95%] Building Fortran object src/CMakeFiles/dbcsr.dir/tensors/dbcsr_tensor_api.F.o [ 96%] Linking Fortran static library libdbcsr.a [ 96%] Built target dbcsr [ 98%] Generating tensors/dbcsr_tensor_api_c.F [ 98%] Generating dbcsr.h [ 98%] Generating dbcsr_api_c.F [ 98%] Generating tensors/dbcsr_tensor.h [ 98%] Building Fortran object src/CMakeFiles/dbcsr_c.dir/dbcsr_api_c.F.o [100%] Building Fortran object src/CMakeFiles/dbcsr_c.dir/tensors/dbcsr_tensor_api_c.F.o [100%] Linking Fortran static library libdbcsr_c.a [100%] Built target dbcsr_c [ 96%] Built target dbcsr [100%] Built target dbcsr_c Install the project... -- Install configuration: "Release" -- Installing: /opt/cp2k-toolchain/install/DBCSR/lib/libdbcsr.a -- Installing: /opt/cp2k-toolchain/install/DBCSR/include/dbcsr_api.mod -- Installing: /opt/cp2k-toolchain/install/DBCSR/include/dbcsr_tensor_api.mod -- Installing: /opt/cp2k-toolchain/install/DBCSR/lib/libdbcsr_c.a -- Installing: /opt/cp2k-toolchain/install/DBCSR/include/dbcsr.h -- Installing: /opt/cp2k-toolchain/install/DBCSR/include/dbcsr_tensor.h -- Installing: /opt/cp2k-toolchain/install/DBCSR/lib/cmake/dbcsr/DBCSRTargets.cmake -- Installing: /opt/cp2k-toolchain/install/DBCSR/lib/cmake/dbcsr/DBCSRTargets-release.cmake -- Installing: /opt/cp2k-toolchain/install/DBCSR/lib/cmake/dbcsr/DBCSRConfig.cmake -- Installing: /opt/cp2k-toolchain/install/DBCSR/lib/cmake/dbcsr/DBCSRConfigVersion.cmake ==================== Linking DBCSR to user paths ==================== Found directory /opt/cp2k-toolchain/install/DBCSR/lib Found directory /opt/cp2k-toolchain/install/DBCSR/include Step DBCSR took 63.00 seconds. Removing intermediate container 37fe91874996 ---> 8781a283b953 Step 32/43 : WORKDIR /opt/cp2k ---> Running in 902cf7e37980 Removing intermediate container 902cf7e37980 ---> 757aa7082b62 Step 33/43 : COPY ./src ./src ---> 59e053b06a46 Step 34/43 : COPY ./exts ./exts ---> 606cdb78b9ee Step 35/43 : COPY ./tools/build_utils ./tools/build_utils ---> 9a2c800d4d58 Step 36/43 : COPY ./cmake ./cmake ---> bdfc1a17effc Step 37/43 : COPY ./CMakeLists.txt . ---> 292ef415a439 Step 38/43 : WORKDIR ./build ---> Running in e2e6b87792e5 Removing intermediate container e2e6b87792e5 ---> 61451f720f55 Step 39/43 : RUN /bin/bash -c " echo 'Compiling cp2k...' && source /opt/cp2k-toolchain/install/setup && cmake -Werror=dev -DCP2K_USE_VORI=ON -DCP2K_USE_COSMA=NO -DCP2K_USE_LIBXSMM=ON -DCP2K_BLAS_VENDOR=OpenBLAS -DCP2K_USE_SPGLIB=ON -DCP2K_USE_LIBINT2=ON -DCP2K_USE_LIBXC=ON -DCP2K_USE_LIBTORCH=OFF .. |& tee ./cmake.log && ! grep -A5 'CMake Warning' ./cmake.log && make -j" ---> Running in f89908361047 Compiling cp2k... -- The Fortran compiler identification is GNU 11.3.0 -- The C compiler identification is GNU 11.3.0 -- The CXX compiler identification is GNU 11.3.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/bin/gfortran - skipped -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/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: /usr/bin/g++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found PkgConfig: /usr/bin/pkg-config (found version "0.29.2") -- Found Python: /usr/bin/python3.10 (found version "3.10.6") found components: Interpreter fatal: not a git repository (or any of the parent directories): .git -- Found MPI_C: /opt/cp2k-toolchain/install/mpich-4.0.3/lib/libmpi.so (found version "4.0") -- Found MPI_CXX: /opt/cp2k-toolchain/install/mpich-4.0.3/lib/libmpicxx.so (found version "4.0") -- Found MPI_Fortran: /opt/cp2k-toolchain/install/mpich-4.0.3/lib/libmpifort.so (found version "4.0") -- Found MPI: TRUE (found version "4.0") found components: C CXX Fortran -- Checking for module 'openblas' -- Found openblas, version 0.3.21 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.21/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.21/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.21/lib/libopenblas.so -- Checking for module 'libxsmm' -- Found libxsmm, version 1.17.0 -- Checking for module 'libxsmmext' -- Found libxsmmext, version 1.17.0 -- Checking for module 'libxsmmf' -- Found libxsmmf, version 1.17.0 -- Checking for module 'libxsmmnoblas' -- Found libxsmmnoblas, version 1.17.0 -- Found LibXSMM: /opt/cp2k-toolchain/install/libxsmm-1.17/include -- -- Using libxsmm for Small Matrix Multiplication -- Checking for module 'scalapack' -- Package 'mpi', required by 'scalapack', not found -- Found SCALAPACK: /opt/cp2k-toolchain/install/scalapack-2.2.1/lib/libscalapack.a -- Found MPI: TRUE (found version "4.0") -- 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") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX -- Checking for modules 'libxcf90;libxcf03;libxc>=6' -- Found libxcf90, version 6.1.0 -- Found libxcf03, version 6.1.0 -- Found libxc, version 6.1.0 -- Found LibXC: 1 (Required is exact version "6") -- Found LibVORI: /opt/cp2k-toolchain/install/libvori-220621/lib/libvori.a -- Checking for one of the modules 'fftw3' -- Checking for one of the modules 'fftw3f' -- Checking for one of the modules 'fftw3l' -- Checking for one of the modules 'fftw3q' -- Found Fftw: /opt/cp2k-toolchain/install/fftw-3.3.10/include -- Checking for module 'libint2' -- Found libint2, version 2.6.0 -- Found Libint2: /opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include;/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include/libint2 -- Checking for module 'spglib' -- No package 'spglib' found -- Found LibSPG: /opt/cp2k-toolchain/install/spglib-1.16.2/lib/libsymspg.a -- Setting build type to 'Release' as none was specified. -- 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. -- -------------------------------------------------------------------- -- - - -- - Summary of enabled dependencies - -- - - -- -------------------------------------------------------------------- -- -- - BLAS AND LAPACK -- -- - vendor : OpenBLAS -- - include directories : /opt/cp2k-toolchain/install/openblas-0.3.21/include -- - libraries : /opt/cp2k-toolchain/install/openblas-0.3.21/lib/libopenblas.so -- -- - MPI -- - include directories : -- - libraries : /opt/cp2k-toolchain/install/mpich-4.0.3/lib/libmpicxx.so/opt/cp2k-toolchain/install/mpich-4.0.3/lib/libmpi.so -- - MPI_08 is supposed by MPI but turned off by default. To use it add -DCP2K_USE_MPI_F08=ON to cmake -- -- - SCALAPACK: -- - libraries : /opt/cp2k-toolchain/install/scalapack-2.2.1/lib/libscalapack.a -- - Hardware Acceleration: -- -- -- - LIBXC (note to package managers : libxc can be build with cmake as well) -- - include directories : /opt/cp2k-toolchain/install/libxc-6.1.0/include -- - libraries : /opt/cp2k-toolchain/install/libxc-6.1.0/lib/libxcf90.a/opt/cp2k-toolchain/install/libxc-6.1.0/lib/libxcf03.a/opt/cp2k-toolchain/install/libxc-6.1.0/lib/libxc.a -- -- - FFTW3 -- - include directories : /opt/cp2k-toolchain/install/fftw-3.3.10/include -- - libraries : /opt/cp2k-toolchain/install/fftw-3.3.10/lib/libfftw3.a -- -- - libxsmm -- - include directories : /opt/cp2k-toolchain/install/libxsmm-1.17/include -- - libraries : /opt/cp2k-toolchain/install/libxsmm-1.17/lib/libxsmmext.a;/opt/cp2k-toolchain/install/libxsmm-1.17/lib/libxsmm.a;/usr/lib/x86_64-linux-gnu/libpthread.a;/usr/lib/x86_64-linux-gnu/librt.a;/usr/lib/x86_64-linux-gnu/libdl.a;/usr/lib/x86_64-linux-gnu/libm.so;/usr/lib/x86_64-linux-gnu/libc.so;/opt/cp2k-toolchain/install/libxsmm-1.17/lib/libxsmmf.a;/opt/cp2k-toolchain/install/libxsmm-1.17/lib/libxsmm.a;/usr/lib/x86_64-linux-gnu/libpthread.a;/usr/lib/x86_64-linux-gnu/librt.a;/usr/lib/x86_64-linux-gnu/libdl.a;/usr/lib/x86_64-linux-gnu/libm.so;/usr/lib/x86_64-linux-gnu/libc.so -- -- - libint2 -- - include directories : /opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include/libint2 -- - libraries : /opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib/libint2.a -- -- - libvori -- - include directories : -- - libraries : /opt/cp2k-toolchain/install/libvori-220621/lib/libvori.a -- -- - spglib -- - include directories : /opt/cp2k-toolchain/install/spglib-1.16.2/include -- - libraries : /opt/cp2k-toolchain/install/spglib-1.16.2/lib/libsymspg.a -- -- -------------------------------------------------------------------- -- - - -- - List of dependencies not included in this build - -- - - -- -------------------------------------------------------------------- -- List of dependencies not included in this build : -- - SIRIUS -- - COSMA -- - SPLA -- - GPU acceleration is disabled -- - ELPA -- - PLUMED -- - QUIP -- - PEXSI -- - SUPERLU -- - libtorch -- -- To run the regtests you need to run cmake with the additional flag -DCP2K_ENABLE_REGTESTS=ON -- cmake will copy the necessary binaries to the right directory and then regtests can be ran as -- usual. It is a temporary fix until the regtests properly integrate cmake build systems types. -- Configuring done CMake Error in src/CMakeLists.txt: Cannot find source file: /opt/cp2k/src/common/cp_para_env.F CMake Error in src/CMakeLists.txt: Cannot find source file: /opt/cp2k/src/common/cp_para_types.F -- Generating done CMake Generate step failed. Build files cannot be regenerated correctly. [ 0%] Building C object src/CMakeFiles/grid_miniapp.dir/grid/cpu/grid_context_cpu.c.o [ 0%] Building C object src/CMakeFiles/dbm_miniapp.dir/dbm/dbm_miniapp.c.o [ 0%] Building C object src/CMakeFiles/dbm_miniapp.dir/dbm/dbm_distribution.c.o [ 0%] Building C object src/CMakeFiles/grid_unittest.dir/grid/common/grid_library.c.o [ 0%] Building C object src/CMakeFiles/grid_miniapp.dir/grid/common/grid_basis_set.c.o [ 0%] Building C object src/CMakeFiles/grid_unittest.dir/grid/cpu/coefficients.c.o [ 0%] Building C object src/CMakeFiles/grid_miniapp.dir/grid/grid_miniapp.c.o [ 0%] Building C object src/CMakeFiles/dbm_miniapp.dir/dbm/dbm_mempool.c.o [ 0%] Building C object src/CMakeFiles/grid_unittest.dir/grid/cpu/grid_collocate_dgemm.c.o [ 0%] Building C object src/CMakeFiles/grid_miniapp.dir/grid/common/grid_library.c.o [ 0%] Building C object src/CMakeFiles/dbm_miniapp.dir/dbm/dbm_matrix.c.o [ 0%] Building C object src/CMakeFiles/grid_miniapp.dir/grid/cpu/coefficients.c.o [ 0%] Building C object src/CMakeFiles/grid_unittest.dir/grid/cpu/collocation_integration.c.o [ 0%] Building C object src/CMakeFiles/grid_miniapp.dir/grid/cpu/grid_collocate_dgemm.c.o [ 0%] Building C object src/CMakeFiles/dbm_miniapp.dir/dbm/dbm_mpi.c.o [ 0%] Building C object src/CMakeFiles/grid_miniapp.dir/grid/cpu/collocation_integration.c.o [ 0%] Building C object src/CMakeFiles/grid_unittest.dir/grid/grid_unittest.c.o [ 0%] Building C object src/CMakeFiles/dbm_miniapp.dir/dbm/dbm_shard.c.o [ 0%] Building C object src/CMakeFiles/dbm_miniapp.dir/dbm/dbm_multiply_comm.c.o [ 0%] Building C object src/CMakeFiles/dbm_miniapp.dir/dbm/dbm_library.c.o [ 0%] Building C object src/CMakeFiles/grid_miniapp.dir/grid/cpu/grid_prepare_pab_dgemm.c.o [ 1%] Building C object src/CMakeFiles/dbm_miniapp.dir/offload/offload_buffer.c.o [ 1%] Building C object src/CMakeFiles/grid_unittest.dir/grid/common/grid_sphere_cache.c.o [ 1%] Building C object src/CMakeFiles/grid_miniapp.dir/grid/cpu/grid_integrate_dgemm.c.o [ 1%] Generating admm_dm_methods.F [ 1%] Building C object src/CMakeFiles/dbm_miniapp.dir/offload/offload_library.c.o [ 1%] Generating admm_dm_types.F [ 1%] Building C object src/CMakeFiles/grid_unittest.dir/grid/common/grid_basis_set.c.o [ 1%] Building C object src/CMakeFiles/dbm_miniapp.dir/dbm/dbm_multiply.c.o [ 1%] Building C object src/CMakeFiles/grid_unittest.dir/grid/cpu/grid_integrate_dgemm.c.o [ 1%] Building C object src/CMakeFiles/grid_miniapp.dir/grid/cpu/tensor_local.c.o [ 1%] Building C object src/CMakeFiles/grid_unittest.dir/grid/cpu/grid_context_cpu.c.o [ 1%] Building C object src/CMakeFiles/grid_miniapp.dir/grid/common/grid_sphere_cache.c.o [ 1%] Building C object src/CMakeFiles/dbm_miniapp.dir/dbm/dbm_multiply_cpu.c.o [ 1%] Building C object src/CMakeFiles/grid_miniapp.dir/grid/cpu/non_orthorombic_corrections.c.o [ 1%] Building C object src/CMakeFiles/grid_unittest.dir/grid/cpu/non_orthorombic_corrections.c.o [ 1%] Generating admm_methods.F [ 1%] Generating xtb_types.F [ 1%] Building C object src/CMakeFiles/grid_unittest.dir/grid/cpu/grid_prepare_pab_dgemm.c.o [ 1%] Building C object src/CMakeFiles/grid_unittest.dir/grid/cpu/tensor_local.c.o cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C [ 1%] Building C object src/CMakeFiles/grid_miniapp.dir/grid/cpu/utils.c.o [ 1%] Generating admm_types.F [ 1%] Generating admm_utils.F [ 1%] Generating al_system_types.F cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C [ 1%] Generating almo_scf_diis_types.F cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C [ 1%] Generating almo_scf_env_methods.F cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C [ 1%] Generating almo_scf_lbfgs_types.F cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C [ 1%] Generating almo_scf.F cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C [ 1%] Building C object src/CMakeFiles/grid_unittest.dir/grid/cpu/utils.c.o cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C [ 1%] Building C object src/CMakeFiles/grid_unittest.dir/grid/grid_task_list.c.o [ 1%] Building C object src/CMakeFiles/grid_unittest.dir/grid/ref/grid_ref_collocate.c.o cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C /opt/cp2k/src/dbm/dbm_matrix.c: In function 'dbm_reserve_blocks': /opt/cp2k/src/dbm/dbm_matrix.c:329:13: warning: unused variable 'my_rank' [-Wunused-variable] 329 | const int my_rank = matrix->dist->my_rank; | ^~~~~~~ [ 1%] Building C object src/CMakeFiles/grid_unittest.dir/grid/ref/grid_ref_prepare_pab.c.o cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C [ 1%] Building C object src/CMakeFiles/grid_unittest.dir/grid/ref/grid_ref_integrate.c.o cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C [ 1%] Building C object src/CMakeFiles/grid_miniapp.dir/grid/grid_task_list.c.o [ 1%] Building C object src/CMakeFiles/grid_miniapp.dir/grid/ref/grid_ref_prepare_pab.c.o [ 1%] Building C object src/CMakeFiles/grid_miniapp.dir/grid/ref/grid_ref_integrate.c.o cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C [ 1%] Building C object src/CMakeFiles/grid_unittest.dir/grid/ref/grid_ref_task_list.c.o [ 1%] Building C object src/CMakeFiles/grid_miniapp.dir/grid/grid_replay.c.o [ 1%] Building C object src/CMakeFiles/grid_miniapp.dir/grid/ref/grid_ref_collocate.c.o cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C [ 2%] Building C object src/CMakeFiles/grid_miniapp.dir/grid/ref/grid_ref_task_list.c.o cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C [ 2%] Generating almo_scf_methods.F [ 2%] Building C object src/CMakeFiles/grid_miniapp.dir/offload/offload_buffer.c.o cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C /opt/cp2k/src/dbm/dbm_multiply.c: In function 'multiply_packs': /opt/cp2k/src/dbm/dbm_multiply.c:175:14: warning: unused variable 'sum_index_sizes_b' [-Wunused-variable] 175 | const int *sum_index_sizes_b = | ^~~~~~~~~~~~~~~~~ /opt/cp2k/src/dbm/dbm_multiply.c: In function 'dbm_multiply': /opt/cp2k/src/dbm/dbm_multiply.c:309:13: warning: unused variable 'num_free_index_b' [-Wunused-variable] 309 | const int num_free_index_b = (transb) ? matrix_b->nrows : matrix_b->ncols; | ^~~~~~~~~~~~~~~~ /opt/cp2k/src/dbm/dbm_multiply.c:308:13: warning: unused variable 'num_free_index_a' [-Wunused-variable] 308 | const int num_free_index_a = (transa) ? matrix_a->ncols : matrix_a->nrows; | ^~~~~~~~~~~~~~~~ /opt/cp2k/src/dbm/dbm_multiply.c:307:13: warning: unused variable 'num_sum_index_b' [-Wunused-variable] 307 | const int num_sum_index_b = (transb) ? matrix_b->ncols : matrix_b->nrows; | ^~~~~~~~~~~~~~~ /opt/cp2k/src/dbm/dbm_multiply.c:306:13: warning: unused variable 'num_sum_index_a' [-Wunused-variable] 306 | const int num_sum_index_a = (transa) ? matrix_a->nrows : matrix_a->ncols; | ^~~~~~~~~~~~~~~ /opt/cp2k/src/dbm/dbm_multiply_comm.c: In function 'fill_send_buffers': /opt/cp2k/src/dbm/dbm_multiply_comm.c:196:17: warning: unused variable 'm' [-Wunused-variable] 196 | const int m = nranks - 1; | ^ cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C [ 2%] Generating almo_scf_optimizer.F [ 2%] Building C object src/CMakeFiles/grid_unittest.dir/offload/offload_buffer.c.o [ 2%] Generating almo_scf_qs.F [ 2%] Generating almo_scf_types.F cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C [ 2%] Building C object src/CMakeFiles/grid_unittest.dir/grid/grid_replay.c.o [ 2%] Generating aobasis/ai_angmom.F cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C [ 2%] Building C object src/CMakeFiles/grid_unittest.dir/offload/offload_library.c.o cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C [ 2%] Generating aobasis/ai_contraction.F [ 2%] Building C object src/CMakeFiles/grid_miniapp.dir/offload/offload_library.c.o cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C /opt/cp2k/src/grid/ref/grid_ref_prepare_pab.c:48:40: warning: argument 12 of type 'const double[n2_prep][n1]' declared with mismatched bound argument 14 [-Wvla-parameter] 48 | const double pab[n2][n1], const int n1_prep, | ~~~~~~~~~~~~~^~~~~~~~~~~ 49 | const int n2_prep, | ~~~~~~~~~~~~~~~~~ In file included from /opt/cp2k/src/grid/ref/grid_ref_prepare_pab.c:14: /opt/cp2k/src/grid/ref/grid_ref_prepare_pab.h:39:40: note: previously declared as 'const double[n2][n1]' with bound argument 11 38 | const double zetb, const int n1, const int n2, | ~~~~~~~~~~~~ 39 | const double pab[n2][n1], const int n1_prep, | ~~~~~~~~~~~~~^~~~~~~~~~~ /opt/cp2k/src/grid/ref/grid_ref_prepare_pab.c:48:40: warning: argument 12 of type 'const double[n2_prep][n1]' declared with mismatched bound argument 13 [-Wvla-parameter] 48 | const double pab[n2][n1], const int n1_prep, | ~~~~~~~~~~~~~^~~~~~~~~~~ ~~~~~~~~~~~~~~~~~ In file included from /opt/cp2k/src/grid/ref/grid_ref_prepare_pab.c:14: /opt/cp2k/src/grid/ref/grid_ref_prepare_pab.h:39:40: note: previously declared as 'const double[n2][n1]' with bound argument 10 38 | const double zetb, const int n1, const int n2, | ~~~~~~~~~~~~ 39 | const double pab[n2][n1], const int n1_prep, | ~~~~~~~~~~~~~^~~~~~~~~~~ /opt/cp2k/src/grid/ref/grid_ref_prepare_pab.c:50:34: warning: argument 15 of type 'double[n2][n1_prep]' declared with mismatched bound argument 11 [-Wvla-parameter] 47 | const double zetb, const int n1, const int n2, | ~~~~~~~~~~~~ ...... 50 | double pab_prep[n2_prep][n1_prep]) { | ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~ In file included from /opt/cp2k/src/grid/ref/grid_ref_prepare_pab.c:14: /opt/cp2k/src/grid/ref/grid_ref_prepare_pab.h:40:53: note: previously declared as 'double[n2_prep][n1_prep]' with bound argument 14 40 | const int n2_prep, double pab_prep[n2_prep][n1_prep]); | ~~~~~~~~~~~~~~~~~ ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~ /opt/cp2k/src/grid/ref/grid_ref_prepare_pab.c:50:34: warning: argument 15 of type 'double[n2][n1_prep]' declared with mismatched bound argument 10 [-Wvla-parameter] 47 | const double zetb, const int n1, const int n2, | ~~~~~~~~~~~~ ...... 50 | double pab_prep[n2_prep][n1_prep]) { | ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~ In file included from /opt/cp2k/src/grid/ref/grid_ref_prepare_pab.c:14: /opt/cp2k/src/grid/ref/grid_ref_prepare_pab.h:40:53: note: previously declared as 'double[n2_prep][n1_prep]' with bound argument 13 39 | const double pab[n2][n1], const int n1_prep, | ~~~~~~~~~~~~~~~~~ 40 | const int n2_prep, double pab_prep[n2_prep][n1_prep]); | ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~ cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C /opt/cp2k/src/grid/ref/grid_ref_prepare_pab.c:48:40: warning: argument 12 of type 'const double[n2_prep][n1]' declared with mismatched bound argument 14 [-Wvla-parameter] 48 | const double pab[n2][n1], const int n1_prep, | ~~~~~~~~~~~~~^~~~~~~~~~~ 49 | const int n2_prep, | ~~~~~~~~~~~~~~~~~ In file included from /opt/cp2k/src/grid/ref/grid_ref_prepare_pab.c:14: /opt/cp2k/src/grid/ref/grid_ref_prepare_pab.h:39:40: note: previously declared as 'const double[n2][n1]' with bound argument 11 38 | const double zetb, const int n1, const int n2, | ~~~~~~~~~~~~ 39 | const double pab[n2][n1], const int n1_prep, | ~~~~~~~~~~~~~^~~~~~~~~~~ /opt/cp2k/src/grid/ref/grid_ref_prepare_pab.c:48:40: warning: argument 12 of type 'const double[n2_prep][n1]' declared with mismatched bound argument 13 [-Wvla-parameter] 48 | const double pab[n2][n1], const int n1_prep, | ~~~~~~~~~~~~~^~~~~~~~~~~ ~~~~~~~~~~~~~~~~~ In file included from /opt/cp2k/src/grid/ref/grid_ref_prepare_pab.c:14: /opt/cp2k/src/grid/ref/grid_ref_prepare_pab.h:39:40: note: previously declared as 'const double[n2][n1]' with bound argument 10 38 | const double zetb, const int n1, const int n2, | ~~~~~~~~~~~~ 39 | const double pab[n2][n1], const int n1_prep, | ~~~~~~~~~~~~~^~~~~~~~~~~ /opt/cp2k/src/grid/ref/grid_ref_prepare_pab.c:50:34: warning: argument 15 of type 'double[n2][n1_prep]' declared with mismatched bound argument 11 [-Wvla-parameter] 47 | const double zetb, const int n1, const int n2, | ~~~~~~~~~~~~ ...... 50 | double pab_prep[n2_prep][n1_prep]) { | ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~ In file included from /opt/cp2k/src/grid/ref/grid_ref_prepare_pab.c:14: /opt/cp2k/src/grid/ref/grid_ref_prepare_pab.h:40:53: note: previously declared as 'double[n2_prep][n1_prep]' with bound argument 14 40 | const int n2_prep, double pab_prep[n2_prep][n1_prep]); | ~~~~~~~~~~~~~~~~~ ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~ /opt/cp2k/src/grid/ref/grid_ref_prepare_pab.c:50:34: warning: argument 15 of type 'double[n2][n1_prep]' declared with mismatched bound argument 10 [-Wvla-parameter] 47 | const double zetb, const int n1, const int n2, | ~~~~~~~~~~~~ ...... 50 | double pab_prep[n2_prep][n1_prep]) { | ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~ In file included from /opt/cp2k/src/grid/ref/grid_ref_prepare_pab.c:14: /opt/cp2k/src/grid/ref/grid_ref_prepare_pab.h:40:53: note: previously declared as 'double[n2_prep][n1_prep]' with bound argument 13 39 | const double pab[n2][n1], const int n1_prep, | ~~~~~~~~~~~~~~~~~ 40 | const int n2_prep, double pab_prep[n2_prep][n1_prep]); | ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~ cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C [ 2%] Generating aobasis/ai_contraction_sphi.F In file included from /opt/cp2k/src/grid/ref/grid_ref_integrate.c:18: /opt/cp2k/src/grid/ref/grid_ref_collint.h: In function 'ortho_cxyz_to_grid': /opt/cp2k/src/grid/ref/grid_ref_collint.h:398:17: warning: unused variable 'offset' [-Wunused-variable] 398 | const int offset = | ^~~~~~ In file included from /opt/cp2k/src/grid/ref/grid_ref_integrate.c:18: /opt/cp2k/src/grid/ref/grid_ref_collint.h: In function 'ortho_cxyz_to_grid': /opt/cp2k/src/grid/ref/grid_ref_collint.h:398:17: warning: unused variable 'offset' [-Wunused-variable] 398 | const int offset = | ^~~~~~ [ 2%] Generating aobasis/ai_coulomb.F cc1: warning: command-line option '-fbacktrace' is valid for Fortran but not for C cc1: warning: command-line option '-fallow-argument-mismatch' is valid for Fortran but not for C [ 2%] Generating aobasis/ai_coulomb_test.F [ 2%] Generating aobasis/ai_derivatives.F In file included from /opt/cp2k/src/grid/ref/grid_ref_collocate.c:18: /opt/cp2k/src/grid/ref/grid_ref_collint.h: In function 'ortho_cxyz_to_grid': /opt/cp2k/src/grid/ref/grid_ref_collint.h:398:17: warning: unused variable 'offset' [-Wunused-variable] 398 | const int offset = | ^~~~~~ In file included from /opt/cp2k/src/grid/ref/grid_ref_collocate.c:18: /opt/cp2k/src/grid/ref/grid_ref_collint.h: In function 'ortho_cxyz_to_grid': /opt/cp2k/src/grid/ref/grid_ref_collint.h:398:17: warning: unused variable 'offset' [-Wunused-variable] 398 | const int offset = | ^~~~~~ [ 2%] Generating aobasis/ai_elec_field.F [ 4%] Generating aobasis/ai_eri_debug.F [ 4%] Generating aobasis/ai_fermi_contact.F [ 4%] Generating aobasis/ai_kinetic.F [ 4%] Generating aobasis/ai_moments.F [ 4%] Generating aobasis/ai_onecenter.F [ 4%] Generating aobasis/ai_operator_ra2m.F [ 4%] Generating aobasis/ai_oneelectron.F [ 4%] Generating aobasis/ai_operators_r12.F [ 4%] Generating aobasis/ai_os_rr.F [ 4%] Generating aobasis/ai_overlap.F [ 4%] Generating aobasis/ai_overlap3_debug.F [ 4%] Generating aobasis/ai_overlap3.F [ 4%] Generating aobasis/ai_overlap_debug.F [ 4%] Generating aobasis/ai_overlap_aabb.F [ 4%] Generating aobasis/ai_overlap_ppl.F [ 4%] Generating aobasis/ai_spin_orbit.F [ 4%] Generating aobasis/ai_verfc.F [ 4%] Generating aobasis/ao_util.F [ 4%] Generating aobasis/basis_set_types.F [ 4%] Generating aobasis/orbital_pointers.F [ 4%] Generating aobasis/orbital_symbols.F [ 4%] Generating aobasis/aux_basis_set.F [ 4%] Generating aobasis/basis_set_container_types.F [ 4%] Generating aobasis/orbital_transformation_matrices.F [ 4%] Generating arnoldi/arnoldi_api.F [ 4%] Generating aobasis/soft_basis_set.F [ 4%] Generating aobasis/paw_basis_types.F [ 4%] Generating aobasis/sto_ng.F [ 4%] Generating arnoldi/arnoldi_data_methods.F [ 4%] Generating arnoldi/arnoldi_geev.F [ 4%] Generating arnoldi/arnoldi_methods.F [ 4%] Generating arnoldi/arnoldi_types.F [ 4%] Generating atom.F [ 4%] Generating atom_admm_methods.F [ 4%] Generating atom_basis.F [ 4%] Generating atom_energy.F [ 4%] Generating atom_electronic_structure.F [ 4%] Generating atom_fit.F [ 4%] Generating atom_grb.F [ 4%] Generating atom_kind_orbitals.F [ 4%] Generating atom_optimization.F [ 4%] Generating atom_sgp.F [ 4%] Generating atom_pseudo.F [ 4%] Generating atom_output.F [ 4%] Generating atom_operators.F [ 4%] Linking C executable ../bin/dbm_miniapp.psmp [ 4%] Generating atom_upf.F [ 4%] Generating atom_types.F [ 4%] Generating atom_utils.F [ 4%] Generating atom_xc.F [ 4%] Generating atomic_charges.F [ 4%] Generating atoms_input.F [ 4%] Generating auto_basis.F [ 4%] Generating base/base_hooks.F [ 4%] Generating base/kinds.F [ 4%] Generating base/machine.F [ 4%] Generating beta_gamma_psi.F [ 4%] Generating block_p_types.F [ 4%] Generating bse.F [ 4%] Generating cell_methods.F [ 4%] Generating bsse.F [ 5%] Generating basis_set_output.F [ 5%] Generating colvar_methods.F [ 5%] Generating colvar_utils.F [ 5%] Generating common/bessel_lib.F [ 7%] Generating common/bibliography.F [ 7%] Generating common/callgraph.F [ 7%] Generating common/cg_test.F [ 7%] Generating common/cp_array_sort.F [ 7%] Generating common/cp_error_handling.F [ 7%] Generating common/cp_array_utils.F [ 7%] Generating common/cp_files.F [ 7%] Generating common/cp_iter_types.F [ 7%] Generating common/cp_log_handling.F [ 7%] Generating common/cp_min_heap.F [ 7%] Built target dbm_miniapp [ 7%] Generating common/cp_result_methods.F [ 7%] Generating common/cp_result_types.F [ 7%] Generating common/cp_units.F [ 7%] Generating common/d3_poly.F [ 7%] Generating common/eigenvalueproblems.F [ 7%] Generating common/distribution_1d_types.F [ 7%] Generating common/fparser.F [ 7%] Generating common/gamma.F [ 7%] Generating common/lapack.F [ 7%] Generating common/kahan_sum.F [ 7%] Generating common/lebedev.F [ 7%] Generating common/linear_systems.F [ 7%] Generating common/list.F [ 7%] Generating common/list_routinereport.F [ 7%] Generating common/list_routinestat.F [ 7%] Generating common/list_timerenv.F [ 7%] Generating common/mathlib.F [ 7%] Generating common/list_callstackentry.F [ 7%] Generating common/memory_utilities.F [ 7%] Generating common/parallel_rng_types.F [ 7%] Generating common/physcon.F [ 7%] Generating common/mathconstants.F [ 7%] Generating common/periodic_table.F [ 7%] Generating common/powell.F [ 7%] Generating common/print_messages.F [ 7%] Generating common/reference_manager.F [ 8%] Generating common/spherical_harmonics.F [ 8%] Generating common/routine_map.F [ 8%] Generating common/splines.F [ 8%] Generating common/string_table.F [ 8%] Generating common/structure_factor_types.F [ 8%] Generating common/string_utilities.F [ 8%] Generating common/structure_factors.F [ 8%] Generating common/t_c_g0.F [ 8%] Generating common/t_sh_p_s_c.F [ 8%] Generating common/timings.F [ 8%] Generating common/timings_base_type.F [ 8%] Generating common/timings_report.F [ 8%] Generating common/timings_types.F [ 8%] Generating common/util.F [ 8%] Generating common/whittaker.F [ 8%] Generating commutator_rkinetic.F [ 8%] Generating commutator_rpnl.F [ 8%] Generating constraint.F [ 8%] Generating constraint_4x6.F [ 8%] Generating constraint_clv.F [ 8%] Generating constraint_3x3.F [ 8%] Generating constraint_fxd.F [ 8%] Generating constraint_util.F [ 8%] Generating constraint_vsite.F [ 8%] Generating core_ae.F [ 8%] Generating core_ppl.F [ 8%] Generating core_ppnl.F [ 8%] Generating cp2k_debug.F [ 8%] Generating cp_control_types.F [ 8%] Generating cp2k_info.F [ 8%] Generating cp_control_utils.F [ 8%] Generating cp_dbcsr_cholesky.F [ 8%] Generating cp_dbcsr_cp2k_link.F [ 8%] Generating cp_dbcsr_diag.F [ 8%] Generating cp_dbcsr_operations.F [ 8%] Generating cp_dbcsr_output.F [ 8%] Generating cp_ddapc.F [ 8%] Generating cp_ddapc_forces.F [ 8%] Generating cp_ddapc_methods.F [ 8%] Generating cp_ddapc_util.F [ 8%] Generating cp_eri_mme_interface.F [ 8%] Generating cp_ddapc_types.F [ 8%] Generating cp_external_control.F [ 8%] Generating cp_realspace_grid_cube.F [ 8%] Generating cp_realspace_grid_init.F [ 8%] Generating cp_subsys_methods.F [ 8%] Generating cp_symmetry.F [ 8%] Generating cryssym.F [ 8%] Generating csvr_system_types.F [ 8%] Generating csvr_system_utils.F [ 8%] Generating ct_methods.F [ 8%] Generating ct_types.F [ 8%] Generating dbcsrx/dbcsr_vector.F [ 8%] Generating dbm/dbm_api.F [ 8%] Generating dbm/dbm_tests.F [ 8%] Generating dbt/dbt_allocate_wrap.F [ 8%] Generating dbt/dbt_api.F [ 8%] Generating dbt/dbt_array_list_methods.F [ 8%] Generating dbt/dbt_index.F [ 8%] Generating dbt/dbt_block.F [ 8%] Generating dbt/dbt_io.F [ 8%] Generating dbt/dbt_methods.F [ 8%] Generating dbt/dbt_reshape_ops.F [ 8%] Generating dbt/dbt_split.F [ 8%] Generating dbt/dbt_test.F [ 8%] Generating dbt/tas/dbt_tas_base.F [ 8%] Generating dbt/tas/dbt_tas_global.F [ 8%] Generating dbt/dbt_types.F [ 8%] Generating dbt/tas/dbt_tas_reshape_ops.F [ 8%] Generating dbt/tas/dbt_tas_io.F [ 8%] Generating dbt/tas/dbt_tas_split.F [ 8%] Generating dbt/tas/dbt_tas_mm.F [ 10%] Generating dbt/tas/dbt_tas_test.F [ 10%] Generating dbt/tas/dbt_tas_types.F [ 10%] Generating dbt/tas/dbt_tas_util.F [ 10%] Generating debug_os_integrals.F [ 10%] Generating dft_plus_u.F [ 10%] Generating dgemm_counter_types.F [ 10%] Generating distribution_2d_types.F [ 10%] Generating distribution_methods.F [ 10%] Generating dkh_main.F [ 10%] Generating dm_ls_chebyshev.F [ 10%] Generating dm_ls_scf_create.F [ 10%] Generating dm_ls_scf.F [ 10%] Generating dm_ls_scf_curvy.F [ 10%] Generating dm_ls_scf_methods.F [ 10%] Generating dm_ls_scf_qs.F [ 10%] Generating dm_ls_scf_types.F [ 10%] Generating domain_submatrix_methods.F [ 10%] Generating domain_submatrix_types.F [ 10%] Generating ec_efield_local.F [ 10%] Generating ec_env_types.F [ 10%] Generating ec_environment.F [ 10%] Generating ec_orth_solver.F [ 10%] Generating efield_utils.F [ 10%] Generating ec_methods.F [ 10%] Generating efield_tb_methods.F [ 10%] Generating eip_environment.F [ 10%] Generating eip_environment_types.F [ 10%] Generating eip_silicon.F [ 10%] Generating embed_environment.F [ 10%] Generating embed_main.F [ 10%] Generating emd/rt_delta_pulse.F [ 11%] Generating embed_types.F [ 11%] Generating emd/rt_hfx_utils.F [ 11%] Generating emd/rt_propagation_methods.F [ 11%] Generating emd/rt_make_propagators.F [ 11%] Generating emd/rt_propagation_output.F [ 11%] Generating emd/rt_propagation_utils.F [ 11%] Generating emd/rt_propagator_init.F [ 11%] Generating energy_corrections.F [ 11%] Generating environment.F [ 11%] Generating eri_mme/eri_mme_error_control.F [ 11%] Generating eri_mme/eri_mme_integrate.F [ 11%] Generating eri_mme/eri_mme_gaussian.F [ 11%] Generating eri_mme/eri_mme_lattice_summation.F [ 11%] Generating eri_mme/eri_mme_test.F [ 11%] Generating eri_mme/eri_mme_types.F [ 11%] Generating et_coupling.F [ 11%] Generating ewald_spline_util.F [ 11%] Generating eri_mme/eri_mme_util.F [ 11%] Generating et_coupling_types.F [ 11%] Generating ewald_pw_methods.F [ 11%] Generating et_coupling_proj.F [ 11%] Generating ewald_environment_types.F [ 11%] Generating ewalds.F [ 11%] Generating exclusion_types.F [ 11%] Generating exstates_types.F [ 11%] Generating excited_states.F [ 11%] Generating ewald_methods_tb.F [ 11%] Generating ewald_pw_types.F [ 11%] Generating ewalds_multipole.F [ 11%] Generating extended_system_types.F [ 11%] Generating ex_property_calculation.F [ 11%] Generating external_potential_methods.F [ 11%] Generating f77_interface.F [ 11%] Generating farming_methods.F [ 11%] Generating farming_types.F [ 11%] Generating fermi_utils.F [ 11%] Generating fist_efield_methods.F [ 11%] Generating fist_efield_types.F [ 11%] Generating fist_energy_types.F [ 11%] Generating fist_environment.F [ 11%] Generating fist_environment_types.F [ 11%] Generating fist_force.F [ 13%] Generating fist_intra_force.F [ 13%] Generating fist_neighbor_list_control.F [ 13%] Generating fist_main.F [ 13%] Generating fist_neighbor_list_types.F [ 13%] Generating fist_nonbond_env_types.F [ 13%] Generating fist_neighbor_lists.F [ 13%] Generating fist_pol_scf.F [ 13%] Generating fm/cp_blacs_types.F [ 13%] Generating fist_nonbond_force.F [ 13%] Generating fm/cp_cfm_basic_linalg.F [ 13%] Generating fm/cp_blacs_env.F [ 13%] Generating fm/cp_cfm_diag.F [ 13%] Generating fm/cp_fm_basic_linalg.F [ 13%] Generating fm/cp_fm_cholesky.F [ 13%] Generating fm/cp_cfm_types.F [ 13%] Generating fm/cp_fm_diag_utils.F [ 13%] Generating fm/cp_fm_diag.F [ 13%] Generating fm/cp_fm_elpa.F [ 13%] Generating fm/cp_fm_struct.F [ 13%] Generating fm/cp_fm_pool_types.F [ 13%] Generating fm/cp_fm_types.F [ 13%] Generating fm/cp_fm_vect.F [ 13%] Generating fm/cp_linked_list_fm.F [ 13%] Generating force_env_methods.F [ 13%] Generating force_env_types.F [ 13%] Generating force_env_utils.F [ 13%] Generating force_field_types.F [ 13%] Generating force_fields_all.F [ 13%] Generating force_fields.F [ 13%] Generating force_fields_ext.F [ 13%] Generating force_fields_input.F [ 13%] Generating force_fields_util.F [ 13%] Generating fp_methods.F [ 13%] Generating fp_types.F [ 13%] Generating free_energy_types.F [ 13%] Generating gapw_1c_basis_set.F [ 13%] Generating gle_system_types.F [ 13%] Generating generic_os_integrals.F [ 13%] Generating global_types.F [ 13%] Generating graphcon.F [ 13%] Generating group_dist_types.F [ 13%] Generating grid/grid_api.F [ 13%] Generating grrm_utils.F [ 13%] Generating hartree_local_methods.F [ 13%] Generating hartree_local_types.F [ 13%] Generating header.F [ 13%] Generating hfx_admm_utils.F [ 13%] Generating hfx_communication.F [ 13%] Generating hfx_compression_methods.F [ 13%] Generating hfx_derivatives.F [ 13%] Generating hfx_energy_potential.F [ 14%] Generating hfx_helpers.F [ 14%] Generating hfx_libint_interface.F [ 14%] Generating hfx_load_balance_methods.F [ 14%] Generating hfx_pair_list_methods.F [ 14%] Generating hfx_pw_methods.F [ 14%] Generating hfx_ri.F [ 14%] Generating hfx_screening_methods.F [ 14%] Generating hfx_types.F [ 14%] Generating hfxbase/hfx_compression_core_methods.F [ 14%] Generating hirshfeld_types.F [ 14%] Generating hfxbase/hfx_contract_block.F [ 14%] Generating hfxbase/hfx_contraction_methods.F [ 14%] Generating input/cp_output_handling.F [ 14%] Generating hirshfeld_methods.F [ 14%] Generating input/cp_linked_list_input.F [ 14%] Generating input/cp_parser_buffer_types.F [ 14%] Generating input/cp_parser_ilist_methods.F [ 14%] Generating input/cp_parser_inpp_methods.F [ 14%] Generating input/cp_parser_inpp_types.F [ 14%] Generating input/cp_parser_ilist_types.F [ 14%] Generating input/cp_parser_status_types.F [ 14%] Generating input/cp_parser_methods.F [ 14%] Generating input/cp_parser_types.F [ 16%] Generating input/input_enumeration_types.F [ 16%] Generating input/input_keyword_types.F [ 16%] Generating input/input_parsing.F [ 16%] Generating input/input_section_types.F [ 16%] Generating input/input_val_types.F [ 16%] Generating input_constants.F [ 16%] Generating input_cp2k_almo.F [ 16%] Generating input_cp2k_atom.F [ 16%] Generating input_cp2k_atprop.F [ 16%] Generating input_cp2k_binary_restarts.F [ 16%] Generating input_cp2k_check.F [ 16%] Generating input_cp2k_constraints.F [ 16%] Generating input_cp2k_colvar.F [ 16%] Generating input_cp2k_dft.F [ 16%] Generating input_cp2k_distribution.F [ 16%] Generating input_cp2k_ec.F [ 16%] Generating input_cp2k_eip.F [ 16%] Generating input_cp2k_embed.F [ 16%] Generating input_cp2k_exstate.F [ 16%] Generating input_cp2k_field.F [ 16%] Generating input_cp2k_external.F [ 16%] Generating input_cp2k_force_eval.F [ 16%] Generating input_cp2k_free_energy.F [ 16%] Generating input_cp2k_global.F [ 16%] Generating input_cp2k_hfx.F [ 16%] Generating input_cp2k_kpoints.F [ 16%] Generating input_cp2k_loc.F [ 16%] Generating input_cp2k_mixed.F [ 16%] Generating input_cp2k_mm.F [ 17%] Generating input_cp2k_neb.F [ 17%] Generating input_cp2k_ls.F [ 17%] Generating input_cp2k_motion_print.F [ 17%] Generating input_cp2k_mp2.F [ 17%] Generating input_cp2k_poisson.F [ 17%] Generating input_cp2k_negf.F [ 17%] Generating input_cp2k_properties_dft.F [ 17%] Generating input_cp2k_nnp.F [ 17%] Generating input_cp2k_pwdft.F [ 17%] Generating input_cp2k_read.F [ 17%] Generating input_cp2k_qmmm.F [ 17%] Generating input_cp2k_resp.F [ 17%] Generating input_cp2k_rsgrid.F [ 17%] Generating input_cp2k_restarts_util.F [ 17%] Generating input_cp2k_tb.F [ 17%] Generating input_cp2k_subsys.F [ 17%] Generating input_cp2k_thermostats.F [ 17%] Generating input_cp2k_transport.F [ 17%] Generating input_cp2k_xc.F [ 17%] Generating input_optimize_basis.F [ 17%] Generating input_cp2k_voronoi.F [ 17%] Generating input_optimize_input.F [ 17%] Generating input_restart_force_eval.F [ 17%] Generating input_restart_rng.F [ 17%] Generating iterate_matrix.F [ 17%] Generating kg_environment.F [ 17%] Generating kg_correction.F [ 17%] Generating integration_grid_types.F [ 17%] Generating ipi_driver.F [ 17%] Generating kg_environment_types.F [ 17%] Generating kg_tnadd_mat.F [ 17%] Generating kg_vertex_coloring_methods.F [ 17%] Generating kpoint_io.F [ 17%] Generating kpoint_transitional.F [ 17%] Generating kpoint_types.F [ 17%] Generating kpoint_methods.F [ 17%] Generating libint_2c_3c.F [ 17%] Generating kpoint_coulomb_2c.F [ 17%] Generating libint_wrapper.F [ 17%] Generating linesearch.F [ 19%] Generating library_tests.F [ 19%] Generating local_gemm_api.F [ 19%] Generating lri_compression.F [ 19%] Generating lri_environment_init.F [ 19%] Generating lri_environment_methods.F [ 19%] Generating lri_environment_types.F [ 19%] Generating localization_tb.F [ 19%] Generating lri_forces.F [ 19%] Generating lri_integrals.F [ 19%] Generating lri_ks_methods.F [ 19%] Generating lri_optimize_ri_basis.F [ 19%] Generating lri_optimize_ri_basis_types.F [ 19%] Generating ls_matrix_exp.F [ 19%] Generating manybody_gal21.F [ 19%] Generating manybody_eam.F [ 19%] Generating manybody_gal.F [ 19%] Generating manybody_nequip.F [ 19%] Generating manybody_potential.F [ 19%] Generating manybody_tersoff.F [ 19%] Generating manybody_quip.F [ 19%] Generating mao_optimizer.F [ 19%] Generating manybody_siepmann.F [ 19%] Generating mao_basis.F [ 19%] Generating mao_methods.F [ 19%] Generating mao_types.F [ 19%] Generating maxwell_solver_interface.F [ 19%] Generating mao_wfn_analysis.F [ 19%] Generating metadynamics_types.F [ 19%] Generating metadyn_tools/graph_utils.F [ 19%] Generating metadyn_tools/graph_methods.F [ 19%] Generating mdctrl_types.F [ 19%] Generating metadynamics.F [ 19%] Generating matrix_exp.F [ 19%] Generating minbas_methods.F [ 19%] Generating metadynamics_utils.F [ 19%] Generating minbas_wfn_analysis.F [ 19%] Generating minimax/minimax_exp.F [ 19%] Generating minimax/minimax_exp_gw.F [ 19%] Generating minimax/minimax_exp_k15.F [ 19%] Generating minimax/minimax_exp_k53.F [ 19%] Generating minimax/minimax_rpa.F [ 20%] Generating mixed_cdft_methods.F [ 20%] Generating mixed_cdft_types.F [ 20%] Generating mixed_cdft_utils.F [ 20%] Generating mixed_energy_types.F [ 20%] Generating mixed_environment.F [ 20%] Generating mixed_environment_types.F [ 20%] Generating mixed_main.F [ 20%] Generating mixed_environment_utils.F [ 20%] Generating mm_collocate_potential.F [ 20%] Generating mm_mapping_library.F [ 20%] Generating mode_selective.F [ 20%] Generating mol_force.F [ 20%] Generating molden_utils.F [ 20%] Generating molecular_dipoles.F [ 20%] Generating molecular_moments.F [ 20%] Generating molecular_states.F [ 20%] Generating molsym.F [ 20%] Generating moments_utils.F [ 20%] Generating motion/averages_types.F [ 20%] Generating motion/bfgs_optimizer.F [ 20%] Generating motion/cell_opt.F [ 20%] Generating motion/cell_opt_types.F [ 20%] Generating motion/cell_opt_utils.F [ 20%] Generating motion/cg_utils.F [ 20%] Generating motion/cg_optimizer.F [ 20%] Generating motion/cp_lbfgs.F [ 20%] Generating motion/cp_lbfgs_geo.F [ 20%] Generating motion/cp_lbfgs_optimizer_gopt.F [ 20%] Generating motion/dimer_methods.F [ 20%] Generating motion/dimer_types.F [ 20%] Generating motion/dimer_utils.F [ 20%] Generating motion/glbopt_callback.F [ 20%] Generating motion/free_energy_methods.F [ 20%] Generating motion/gopt_f_types.F [ 20%] Generating motion/geo_opt.F [ 20%] Generating motion/gopt_f_methods.F [ 20%] Generating motion/helium_io.F [ 20%] Generating motion/gopt_param_types.F [ 20%] Generating motion/gopt_f77_methods.F [ 20%] Generating motion/helium_interactions.F [ 20%] Generating motion/helium_common.F [ 20%] Generating motion/helium_sampling.F [ 20%] Generating motion/helium_types.F [ 20%] Generating motion/helium_methods.F [ 22%] Generating motion/helium_worm.F [ 22%] Generating motion/input_cp2k_md.F [ 22%] Generating motion/input_cp2k_restarts.F [ 22%] Generating motion/input_cp2k_vib.F [ 22%] Generating motion/integrator.F [ 22%] Generating motion/integrator_utils.F [ 22%] Generating motion/mc/mc_coordinates.F [ 22%] Generating motion/mc/mc_control.F [ 22%] Generating motion/mc/mc_ensembles.F [ 22%] Generating motion/mc/mc_ge_moves.F [ 22%] Generating motion/mc/mc_environment_types.F [ 22%] Generating motion/mc/mc_misc.F [ 22%] Generating motion/mc/mc_move_control.F [ 22%] Generating motion/mc/mc_run.F [ 22%] Generating motion/mc/mc_moves.F [ 22%] Generating motion/mc/tamc_run.F [ 22%] Generating motion/md_conserved_quantities.F [ 22%] Generating motion/mc/mc_types.F [ 22%] Generating motion/md_ener_types.F [ 22%] Generating motion/md_energies.F [ 22%] Generating motion/md_environment_types.F [ 22%] Generating motion/md_run.F [ 22%] Generating motion/md_vel_utils.F [ 22%] Generating motion/md_util.F [ 22%] Generating motion/mdctrl_methods.F [ 22%] Generating motion/neb_io.F [ 22%] Generating motion/neb_md_utils.F [ 22%] Generating motion/neb_methods.F [ 22%] Generating motion/neb_opt_utils.F [ 22%] Generating motion/neb_types.F [ 22%] Generating motion/neb_utils.F [ 22%] Generating motion/pint_gle.F [ 22%] Generating motion/pint_io.F [ 22%] Generating motion/pint_methods.F [ 22%] Generating motion/pint_normalmode.F [ 22%] Generating motion/pint_piglet.F [ 22%] Generating motion/pint_pile.F [ 23%] Generating motion/pint_public.F [ 23%] Generating motion/pint_qtb.F [ 23%] Generating motion/pint_transformations.F [ 23%] Generating motion/pint_staging.F [ 23%] Generating motion/pint_types.F [ 23%] Generating motion/reftraj_types.F [ 23%] Generating motion/shell_opt.F [ 23%] Generating motion/reftraj_util.F [ 23%] Generating motion/rt_propagation.F [ 23%] Generating motion/simpar_methods.F [ 23%] Generating motion/space_groups.F [ 23%] Generating motion/space_groups_types.F [ 23%] Generating motion/thermal_region_types.F [ 23%] Generating motion/thermal_region_utils.F [ 23%] Generating motion/thermostat/al_system_dynamics.F [ 23%] Generating motion/thermostat/al_system_init.F [ 23%] Generating motion/thermostat/al_system_mapping.F [ 23%] Generating motion/thermostat/barostat_types.F [ 23%] Generating motion/thermostat/barostat_utils.F [ 23%] Generating motion/thermostat/csvr_system_dynamics.F [ 23%] Generating motion/thermostat/csvr_system_mapping.F [ 23%] Generating motion/thermostat/csvr_system_init.F [ 23%] Generating motion/thermostat/extended_system_dynamics.F [ 23%] Generating motion/thermostat/extended_system_init.F [ 23%] Generating motion/thermostat/extended_system_mapping.F [ 23%] Generating motion/thermostat/gle_system_dynamics.F [ 23%] Generating motion/thermostat/input_cp2k_barostats.F [ 23%] Generating motion/thermostat/thermostat_mapping.F [ 23%] Generating motion/thermostat/thermostat_methods.F [ 23%] Generating motion/thermostat/thermostat_types.F [ 23%] Generating motion/velocity_verlet_control.F [ 23%] Generating motion/vibrational_analysis.F [ 23%] Generating motion/thermostat/thermostat_utils.F [ 23%] Generating motion/wiener_process.F [ 23%] Generating motion_utils.F [ 23%] Generating mp2.F [ 23%] Generating mp2_cphf.F [ 23%] Generating mp2_direct_method.F [ 23%] Generating mp2_eri_gpw.F [ 23%] Generating mp2_eri.F [ 23%] Generating mp2_gpw.F [ 23%] Generating mp2_grids.F [ 23%] Generating mp2_integrals.F [ 23%] Generating mp2_gpw_method.F [ 23%] Generating mp2_laplace.F [ 23%] Generating mp2_optimize_ri_basis.F [ 23%] Generating mp2_ri_2c.F [ 23%] Generating mp2_ri_gpw.F [ 23%] Generating mp2_ri_grad.F [ 23%] Generating mp2_ri_libint.F [ 23%] Generating mp2_setup.F [ 23%] Generating mp2_types.F [ 25%] Generating mpiwrap/message_passing.F [ 25%] Generating mscfg_types.F [ 25%] Generating mscfg_methods.F [ 25%] Generating mulliken.F [ 25%] Generating mp2_ri_grad_util.F [ 25%] Generating negf_alloc_types.F [ 25%] Generating negf_atom_map.F [ 25%] Generating negf_control_types.F [ 25%] Generating negf_env_types.F [ 25%] Generating negf_green_cache.F [ 25%] Generating negf_green_methods.F [ 25%] Generating negf_integr_cc.F [ 25%] Generating negf_integr_simpson.F [ 25%] Generating negf_integr_utils.F [ 25%] Generating negf_matrix_utils.F [ 25%] Generating negf_vectors.F [ 25%] Generating nnp_acsf.F [ 25%] Generating negf_subgroup_types.F [ 25%] Generating nnp_environment.F [ 25%] Generating negf_methods.F [ 25%] Generating nnp_environment_types.F [ 25%] Generating nnp_force.F [ 25%] Generating nnp_model.F [ 25%] Generating offload/offload_api.F [ 25%] Generating optbas_fenv_manipulation.F [ 25%] Generating optbas_opt_utils.F [ 25%] Generating optimize_basis.F [ 25%] Generating optimize_basis_utils.F [ 25%] Generating optimize_basis_types.F [ 25%] Generating optimize_dmfet_potential.F [ 25%] Generating pair_potential.F [ 25%] Generating optimize_input.F [ 25%] Generating outer_scf_control_types.F [ 26%] Generating pair_potential_types.F [ 26%] Generating pair_potential_util.F [ 26%] Generating pair_potential_coulomb.F [ 26%] Generating optimize_embedding_potential.F [ 26%] Generating pao_input.F [ 26%] Generating pao_io.F [ 26%] Generating pao_linpot_rotinv.F [ 26%] Generating pao_linpot_full.F [ 26%] Generating pao_main.F [ 26%] Generating pao_methods.F [ 26%] Generating pao_ml.F [ 26%] Generating pao_ml_descriptor.F [ 26%] Generating pao_ml_gaussprocess.F [ 26%] Generating pao_ml_neuralnet.F [ 26%] Generating pao_optimizer.F [ 26%] Generating pao_param_fock.F [ 26%] Generating pao_param.F [ 26%] Generating pao_param_exp.F [ 26%] Generating pao_param_gth.F [ 26%] Generating pao_param_linpot.F [ 26%] Generating pao_param_equi.F [ 26%] Generating pao_param_methods.F [ 27%] Generating parallel_gemm_api.F [ 27%] Generating particle_methods.F [ 27%] Generating pexsi_interface.F [ 27%] Generating pao_types.F [ 27%] Generating paw_proj_set_types.F [ 27%] Generating pao_potentials.F [ 27%] Generating pme_tools.F [ 27%] Generating pilaenv_hack.F [ 27%] Generating pexsi_methods.F [ 27%] Generating pexsi_types.F [ 27%] Generating pme.F [ 27%] Generating population_analyses.F [ 27%] Generating preconditioner.F [ 27%] Generating preconditioner_makes.F [ 27%] Generating preconditioner_solvers.F [ 27%] Generating preconditioner_apply.F [ 27%] Generating pw/cp_linked_list_pw.F [ 27%] Generating preconditioner_types.F [ 27%] Generating pw/cube_utils.F [ 29%] Generating pw/dct.F [ 29%] Generating pw/dg_rho0_types.F [ 29%] Generating pw/dg_types.F [ 29%] Generating pw/dgs.F [ 29%] Generating pw/dielectric_methods.F [ 29%] Generating pw/dielectric_types.F [ 29%] Generating pw/dirichlet_bc_methods.F [ 29%] Generating pw/dirichlet_bc_types.F [ 29%] Generating pw/fast.F [ 29%] Generating pw/fft/fft_lib.F [ 29%] Generating pw/fft/fft_plan.F [ 29%] Generating pw/fft/fft_kinds.F [ 29%] Generating pw/fft/mltfftsg_tools.F [ 29%] Generating pw/fft/fftw3_lib.F [ 29%] Generating pw/fft/fftsg_lib.F [ 29%] Generating pw/fft_tools.F [ 29%] Generating pw/lazy.F [ 29%] Generating pw/mt_util.F [ 29%] Generating pw/ps_implicit_methods.F [ 29%] Generating pw/ps_implicit_types.F [ 29%] Generating pw/ps_wavelet_base.F [ 29%] Generating pw/ps_wavelet_fft3d.F [ 29%] Generating pw/ps_wavelet_kernel.F [ 29%] Generating pw/ps_wavelet_methods.F [ 29%] Generating pw/ps_wavelet_scaling_function.F [ 29%] Generating pw/ps_wavelet_types.F [ 30%] Generating pw/pw_fpga.F [ 30%] Generating pw/pw_copy_all.F [ 30%] Generating pw/ps_wavelet_util.F [ 30%] Generating pw/pw_gpu.F [ 30%] Generating pw/pw_grid_info.F [ 30%] Generating pw/pw_grid_types.F [ 30%] Generating pw/pw_grids.F [ 30%] Generating pw/pw_poisson_methods.F [ 30%] Generating pw/pw_methods.F [ 30%] Generating pw/pw_pool_types.F [ 30%] Generating pw/pw_poisson_types.F [ 30%] Generating pw/pw_spline_utils.F [ 30%] Generating pw/pw_types.F [ 30%] Generating pw/realspace_grid_cube.F [ 30%] Generating pw/realspace_grid_types.F [ 30%] Generating pw/rs_methods.F [ 30%] Generating pw_env/cp_spline_utils.F [ 30%] Generating pw_env/pw_env_types.F [ 30%] Generating pw_env/gaussian_gridlevels.F [ 30%] Generating pw_env_methods.F [ 30%] Generating pw_poisson_read_input.F [ 30%] Generating pw_env/rs_pw_interface.F [ 30%] Generating pwdft_environment.F [ 30%] Generating qmmm_create.F [ 30%] Generating pwdft_environment_types.F [ 32%] Generating qmmm_elpot.F [ 32%] Generating qmmm_ff_fist.F [ 32%] Generating qmmm_force.F [ 32%] Generating qmmm_gaussian_init.F [ 32%] Generating qmmm_gaussian_data.F [ 32%] Generating qmmm_gaussian_types.F [ 32%] Generating qmmm_gaussian_input.F [ 32%] Generating qmmm_gpw_forces.F [ 32%] Generating qmmm_image_charge.F [ 32%] Generating qmmm_gpw_energy.F [ 32%] Generating qmmm_init.F [ 32%] Generating qmmm_links_methods.F [ 32%] Generating qmmm_per_elpot.F [ 32%] Generating qmmm_pw_grid.F [ 32%] Generating qmmm_se_energy.F [ 32%] Generating qmmm_se_forces.F [ 32%] Generating qmmm_tb_methods.F [ 32%] Generating qmmm_topology_util.F [ 32%] Generating qmmm_types.F [ 32%] Generating qmmm_tb_coulomb.F [ 32%] Generating qmmm_types_low.F [ 32%] Generating qmmm_util.F [ 32%] Generating qmmmx_create.F [ 32%] Generating qmmmx_types.F [ 32%] Generating qmmmx_force.F [ 32%] Generating qmmmx_update.F [ 32%] Generating qs_2nd_kernel_ao.F [ 32%] Generating qs_active_space_methods.F [ 32%] Generating qs_active_space_types.F [ 32%] Generating qmmmx_util.F [ 32%] Generating qs_band_structure.F [ 32%] Generating qs_basis_gradient.F [ 32%] Generating qs_atomic_block.F [ 32%] Generating qs_block_davidson_types.F [ 32%] Generating qs_cdft_methods.F [ 32%] Generating qs_cdft_opt_types.F [ 32%] Generating qs_cdft_utils.F [ 33%] Generating qs_cdft_scf_utils.F [ 33%] Generating qs_cdft_types.F [ 33%] Generating qs_charge_mixing.F [ 33%] Generating qs_chargemol.F [ 33%] Generating qs_charges_types.F [ 33%] Generating qs_collocate_density.F [ 33%] Generating qs_commutators.F [ 33%] Generating qs_core_energies.F [ 33%] Generating qs_condnum.F [ 33%] Generating qs_core_hamiltonian.F [ 33%] Generating qs_dcdr.F [ 33%] Generating qs_dcdr_ao.F [ 33%] Generating qs_dcdr_utils.F [ 33%] Generating qs_density_matrices.F [ 33%] Generating qs_dftb_matrices.F [ 33%] Generating qs_dftb3_methods.F [ 33%] Generating qs_dftb_dispersion.F [ 33%] Generating qs_dftb_coulomb.F [ 33%] Generating qs_dftb_parameters.F [ 33%] Generating qs_density_mixing_types.F [ 33%] Generating qs_dftb_types.F [ 33%] Generating qs_diis.F [ 33%] Generating qs_dispersion_nonloc.F [ 33%] Generating qs_diis_types.F [ 33%] Generating qs_dftb_utils.F [ 33%] Generating qs_dispersion_types.F [ 33%] Generating qs_dos.F [ 33%] Generating qs_dispersion_pairpot.F [ 33%] Generating qs_dispersion_utils.F [ 33%] Generating qs_efield_berry.F [ 33%] Generating qs_efield_local.F [ 33%] Generating qs_elec_field.F [ 33%] Generating qs_electric_field_gradient.F [ 33%] Generating qs_elf_methods.F [ 33%] Generating qs_energy.F [ 35%] Generating qs_energy_matrix_w.F [ 35%] Generating qs_energy_init.F [ 35%] Generating qs_energy_types.F [ 35%] Generating qs_energy_utils.F [ 35%] Generating qs_energy_window.F [ 35%] Generating qs_environment.F [ 35%] Generating qs_environment_methods.F [ 35%] Generating qs_environment_types.F [ 35%] Generating qs_epr_hyp.F [ 35%] Generating qs_external_density.F [ 35%] Generating qs_external_potential.F [ 35%] Generating qs_fb_atomic_halo_types.F [ 35%] Generating qs_fb_atomic_matrix_methods.F [ 35%] Generating qs_fb_buffer_types.F [ 35%] Generating qs_fb_distribution_methods.F [ 35%] Generating qs_fb_com_tasks_types.F [ 35%] Generating qs_fb_env_methods.F [ 35%] Generating qs_fb_env_types.F [ 35%] Generating qs_fb_filter_matrix_methods.F [ 35%] Generating qs_fb_hash_table_types.F [ 35%] Generating qs_fb_input.F [ 35%] Generating qs_fb_trial_fns_types.F [ 35%] Generating qs_fb_matrix_data_types.F [ 35%] Generating qs_fermi_contact.F [ 35%] Generating qs_force.F [ 35%] Generating qs_force_types.F [ 35%] Generating qs_fxc.F [ 35%] Generating qs_gamma2kp.F [ 35%] Generating qs_gapw_densities.F [ 35%] Generating qs_gcp_method.F [ 35%] Generating qs_gcp_types.F [ 35%] Generating qs_gcp_utils.F [ 35%] Generating qs_grid_atom.F [ 35%] Generating qs_gspace_mixing.F [ 35%] Generating qs_harmonics_atom.F [ 35%] Generating qs_hash_table_functions.F [ 35%] Generating qs_initial_guess.F [ 36%] Generating qs_integral_utils.F [ 36%] Generating qs_integrate_potential.F [ 36%] Generating qs_integrate_potential_product.F [ 36%] Generating qs_integrate_potential_single.F [ 36%] Generating qs_kernel_methods.F [ 36%] Generating qs_interactions.F [ 36%] Generating qs_kpp1_env_methods.F [ 36%] Generating qs_kernel_types.F [ 36%] Generating qs_kinetic.F [ 36%] Generating qs_kind_types.F [ 36%] Generating qs_kpp1_env_types.F [ 36%] Generating qs_ks_apply_restraints.F [ 36%] Generating qs_ks_atom.F [ 36%] Generating qs_ks_qmmm_methods.F [ 36%] Generating qs_ks_methods.F [ 36%] Generating qs_ks_qmmm_types.F [ 36%] Generating qs_ks_reference.F [ 36%] Generating qs_ks_types.F [ 36%] Generating qs_linres_current.F [ 36%] Generating qs_ks_utils.F [ 36%] Generating qs_linres_current_utils.F [ 36%] Generating qs_linres_atom_current.F [ 36%] Generating qs_linres_epr_nablavks.F [ 36%] Generating qs_linres_epr_ownutils.F [ 36%] Generating qs_linres_epr_utils.F [ 36%] Generating qs_linres_issc_utils.F [ 36%] Generating qs_linres_kernel.F [ 36%] Generating qs_linres_methods.F [ 36%] Generating qs_linres_module.F [ 36%] Generating qs_linres_nmr_epr_common_utils.F [ 36%] Generating qs_linres_nmr_shift.F [ 36%] Generating qs_linres_nmr_utils.F [ 36%] Generating qs_linres_polar_utils.F [ 36%] Generating qs_linres_op.F [ 36%] Generating qs_linres_types.F [ 36%] Generating qs_loc_methods.F [ 36%] Generating qs_loc_dipole.F [ 36%] Generating qs_loc_molecules.F [ 36%] Generating qs_loc_states.F [ 36%] Generating qs_loc_types.F [ 36%] Generating qs_loc_utils.F [ 36%] Generating qs_local_properties.F [ 36%] Generating qs_localization_methods.F [ 38%] Generating qs_local_rho_types.F [ 38%] Generating qs_matrix_pools.F [ 38%] Generating qs_matrix_w.F [ 38%] Generating qs_mfp.F [ 38%] Generating qs_mixing_utils.F [ 38%] Generating qs_mo_io.F [ 38%] Generating qs_mo_methods.F [ 38%] Generating qs_mo_occupation.F [ 38%] Generating qs_mom_methods.F [ 38%] Generating qs_mo_types.F [ 38%] Generating qs_mom_types.F [ 38%] Generating qs_neighbor_lists.F [ 38%] Generating qs_nl_hash_table_types.F [ 38%] Generating qs_neighbor_list_types.F [ 38%] Generating qs_o3c_methods.F [ 38%] Generating qs_o3c_types.F [ 38%] Generating qs_moments.F [ 38%] Generating qs_oce_methods.F [ 38%] Generating qs_oce_types.F [ 38%] Generating qs_ot_eigensolver.F [ 38%] Generating qs_ot_minimizer.F [ 38%] Generating qs_ot.F [ 38%] Generating qs_operators_ao.F [ 38%] Generating qs_ot_scf.F [ 38%] Generating qs_ot_types.F [ 38%] Generating qs_outer_scf.F [ 38%] Generating qs_overlap.F [ 38%] Generating qs_p_env_types.F [ 38%] Generating qs_pdos.F [ 39%] Generating qs_period_efield_types.F [ 39%] Generating qs_resp.F [ 39%] Generating qs_rho0_ggrid.F [ 39%] Generating qs_p_env_methods.F [ 39%] Generating qs_rho0_methods.F [ 39%] Generating qs_rho0_types.F [ 39%] Generating qs_rho_atom_methods.F [ 39%] Generating qs_rho_atom_types.F [ 39%] Generating qs_rho_methods.F [ 39%] Generating qs_rho_types.F [ 39%] Generating qs_sccs.F [ 39%] Generating qs_scf_block_davidson.F [ 39%] Generating qs_scf.F [ 39%] Generating qs_scf_csr_write.F [ 39%] Generating qs_scf_diagonalization.F [ 39%] Generating qs_scf_initialization.F [ 39%] Generating qs_scf_lanczos.F [ 39%] Generating qs_scf_loop_utils.F [ 39%] 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47%] Generating topology_coordinate_util.F [ 47%] Generating topology_cp2k.F [ 47%] Generating topology_input.F [ 47%] Generating topology_constraint_util.F [ 47%] Generating topology_multiple_unit_cell.F [ 47%] Generating topology_pdb.F [ 47%] Generating topology_psf.F [ 47%] Generating topology_gromos.F [ 47%] Generating topology_generate_util.F [ 47%] Generating topology_util.F [ 47%] Generating topology_types.F [ 48%] Generating topology_xtl.F [ 48%] Generating topology_xyz.F [ 48%] Generating torch_api.F [ 48%] Generating transport.F [ 48%] Generating transport_env_types.F [ 48%] Generating uff_vdw_radii_table.F [ 48%] Generating virial_methods.F [ 48%] Generating voronoi_interface.F [ 48%] Generating wannier90.F [ 48%] Generating wannier_states.F [ 48%] Generating wannier_states_types.F [ 48%] Generating xas_control.F [ 48%] Generating xas_env_types.F [ 48%] Generating xas_methods.F [ 48%] Generating xas_restart.F [ 48%] Generating xas_tdp_atom.F [ 48%] Generating 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48%] Generating xc/xc_pade.F [ 48%] Generating xc/xc_pbe.F [ 48%] Generating xc/xc_perdew86.F [ 48%] Generating xc/xc_perdew_wang.F [ 48%] Generating xc/xc_perdew_zunger.F [ 50%] Generating xc/xc_tfw.F [ 50%] Generating xc/xc_rho_cflags_types.F [ 50%] Generating xc/xc_rho_set_types.F [ 50%] Generating xc/xc_thomas_fermi.F [ 50%] Generating xc/xc_util.F [ 50%] Generating xc/xc_vwn.F [ 50%] Generating xc/xc_xalpha.F [ 50%] Generating xc/xc_tpss.F [ 50%] Generating xc/xc_xbecke88.F [ 50%] Generating xc/xc_xbecke88_long_range.F [ 50%] Generating xc/xc_xbecke88_lr_adiabatic.F [ 50%] Generating xc/xc_xbecke_roussel.F [ 50%] Generating xc/xc_xbr_pbe_lda_hole_t_c_lr.F [ 50%] Generating xc/xc_xlda_hole_t_c_lr.F [ 50%] Generating xc/xc_xbeef.F [ 50%] Generating xc/xc_xpbe_hole_t_c_lr.F [ 50%] Generating xc/xc_xwpbe.F [ 50%] Generating xc_adiabatic_methods.F [ 50%] Generating xc_adiabatic_utils.F [ 50%] Generating xc_pot_saop.F [ 50%] Generating xc_write_output.F [ 50%] Generating xray_diffraction.F [ 50%] Generating xtb_matrices.F [ 50%] Generating xtb_coulomb.F [ 50%] Generating xtb_ehess.F [ 50%] Generating xtb_ehess_force.F [ 50%] Generating xtb_parameters.F [ 50%] Linking C executable ../bin/grid_unittest.psmp [ 50%] Built target grid_unittest [ 50%] Linking C executable ../bin/grid_miniapp.psmp [ 50%] Built target grid_miniapp [ 50%] Building Fortran object src/CMakeFiles/cp2k.dir/base/kinds.F.o [ 50%] Building Fortran object src/CMakeFiles/cp2k.dir/pw/fft/fft_kinds.F.o [ 50%] Building Fortran object src/CMakeFiles/cp2k.dir/pw/fft/fft_plan.F.o [ 50%] Building Fortran object src/CMakeFiles/cp2k.dir/common/kahan_sum.F.o [ 51%] Building Fortran object src/CMakeFiles/cp2k.dir/xc/xc_input_constants.F.o [ 51%] Building Fortran object src/CMakeFiles/cp2k.dir/shg_int/constants_operator.F.o [ 51%] Building Fortran object src/CMakeFiles/cp2k.dir/spglib_f08.F.o make[2]: *** No rule to make target 'src/common/cp_para_env.F', needed by 'src/CMakeFiles/cp2k.dir/common/cp_para_env.F.o'. Stop. make[2]: *** Waiting for unfinished jobs.... [ 51%] Building Fortran object src/CMakeFiles/cp2k.dir/pilaenv_hack.F.o make[1]: *** [CMakeFiles/Makefile2:255: src/CMakeFiles/cp2k.dir/all] Error 2 make: *** [Makefile:136: all] Error 2 The command '/bin/sh -c /bin/bash -c " echo 'Compiling cp2k...' && source /opt/cp2k-toolchain/install/setup && cmake -Werror=dev -DCP2K_USE_VORI=ON -DCP2K_USE_COSMA=NO -DCP2K_USE_LIBXSMM=ON -DCP2K_BLAS_VENDOR=OpenBLAS -DCP2K_USE_SPGLIB=ON -DCP2K_USE_LIBINT2=ON -DCP2K_USE_LIBXC=ON -DCP2K_USE_LIBTORCH=OFF .. |& tee ./cmake.log && ! grep -A5 'CMake Warning' ./cmake.log && make -j"' returned a non-zero code: 2 Pushing image of last succesful step 61451f720f55... done. Summary: Docker build had non-zero exit status. Status: FAILED EndDate: 2023-03-24 19:42:11+00:00