StartDate: 2019-12-15 18:00:22+00:00 CpuId: 16x Intel Core i7-5000 Extreme Edition (Haswell R2) / Xeon E5-x600 / Xeon E5-4800 / Xeon E5-8800 v3 (Haswell-EP), 22nm CommitSHA: 8bc402c2628c1c56e286dc7e72b2dc361f6fcb16 CommitTime: 2019-12-15 18:55:17 +0100 CommitAuthor: Ruben Staub CommitSubject: Enable odd number of electrons in S-ALMO Trying to pull image cp2k-toolchain-openmpi... success :-) Trying to pull image cp2k-conventions... success :-) #################### Running Image cp2k-conventions #################### ========== Fetching Git Commit ========== CommitSHA: 8bc402c2628c1c56e286dc7e72b2dc361f6fcb16 CommitTime: 2019-12-15 18:55:17 +0100 CommitAuthor: Ruben Staub CommitSubject: Enable odd number of electrons in S-ALMO ========== Running Test ========== ========== Running Conventions Test ========== Date: 2019-12-15 18:02:56+00:00 Discovering programs ... Discovering programs ... Suppressed entries: Data file BASIS_SET copied to tests/QMMM/QS Data file GTH_BASIS_SETS copied to tests/QMMM/QS Data file MM_POTENTIAL copied to tests/QMMM/QS Data file POTENTIAL copied to tests/QMMM/QS Flag FD_DEBUG not mentioned in INSTALL.md Flag FD_DEBUG not mentioned in cp2k_flags() Flag INTEL_MKL_VERSION not mentioned in INSTALL.md Flag INTEL_MKL_VERSION not mentioned in cp2k_flags() Flag LIBINT2_MAX_AM_eri not mentioned in INSTALL.md Flag LIBINT2_MAX_AM_eri not mentioned in cp2k_flags() Flag LIBINT_CONTRACTED_INTS not mentioned in INSTALL.md Flag LIBINT_CONTRACTED_INTS not mentioned in cp2k_flags() Flag XC_MAJOR_VERSION not mentioned in INSTALL.md Flag XC_MAJOR_VERSION not mentioned in cp2k_flags() Flag __CRAY_PM_FAKE_ENERGY not mentioned in INSTALL.md Flag __DATA_DIR not mentioned in cp2k_flags() Flag __FFTW3_UNALIGNED not mentioned in cp2k_flags() Flag __FORCE_USE_FAST_MATH not mentioned in INSTALL.md Flag __FORCE_USE_FAST_MATH not mentioned in cp2k_flags() Flag __GRID_CORE not mentioned in cp2k_flags() Flag __HAS_smm_cnt not mentioned in INSTALL.md Flag __HAS_smm_ctn not mentioned in INSTALL.md Flag __HAS_smm_ctt not mentioned in INSTALL.md Flag __HAS_smm_dnt not mentioned in INSTALL.md Flag __HAS_smm_dtn not mentioned in INSTALL.md Flag __HAS_smm_dtt not mentioned in INSTALL.md Flag __HAS_smm_snt not mentioned in INSTALL.md Flag __HAS_smm_stn not mentioned in INSTALL.md Flag __HAS_smm_stt not mentioned in INSTALL.md Flag __HAS_smm_znt not mentioned in INSTALL.md Flag __HAS_smm_ztn not mentioned in INSTALL.md Flag __HAS_smm_ztt not mentioned in INSTALL.md Flag __PILAENV_BLOCKSIZE not mentioned in cp2k_flags() Flag __PW_CUDA_NO_HOSTALLOC not mentioned in INSTALL.md Flag __RELEASE_VERSION not mentioned in INSTALL.md Flag __RELEASE_VERSION not mentioned in cp2k_flags() al_system_dynamics.F: Found WRITE statement with hardcoded unit in "dump_vel" almo_scf.F: Found WRITE statement with hardcoded unit in "almo_scf_init" base_hooks.F: Found CALL m_abort in procedure "cp_abort" base_hooks.F: Found STOP statement in procedure "cp__a" base_hooks.F: Found STOP statement in procedure "cp__b" base_hooks.F: Found STOP statement in procedure "cp_abort" base_hooks.F: Found WRITE statement with hardcoded unit in "cp_abort" base_hooks.F: Found WRITE statement with hardcoded unit in "cp_hint" base_hooks.F: Found WRITE statement with hardcoded unit in "cp_warn" beta_gamma_psi.F: Found GOTO statement in procedure "bratio" bfgs_optimizer.F: Found GOTO statement in procedure "rat_fun_opt" call_collocate.f90: Routine COLLOCATE_CORE_0 called with an implicit interface. call_collocate.f90: Routine COLLOCATE_CORE_1 called with an implicit interface. call_collocate.f90: Routine COLLOCATE_CORE_2 called with an implicit interface. call_collocate.f90: Routine COLLOCATE_CORE_3 called with an implicit interface. call_collocate.f90: Routine COLLOCATE_CORE_4 called with an implicit interface. call_collocate.f90: Routine COLLOCATE_CORE_5 called with an implicit interface. call_collocate.f90: Routine COLLOCATE_CORE_6 called with an implicit interface. call_collocate.f90: Routine COLLOCATE_CORE_7 called with an implicit interface. call_collocate.f90: Routine COLLOCATE_CORE_8 called with an implicit interface. call_collocate.f90: Routine COLLOCATE_CORE_9 called with an implicit interface. call_collocate.f90: Routine COLLOCATE_CORE_DEFAULT called with an implicit interface. call_collocate_omp.f90: Routine COLLOCATE_CORE_0 called with an implicit interface. call_collocate_omp.f90: Routine COLLOCATE_CORE_1 called with an implicit interface. call_collocate_omp.f90: Routine COLLOCATE_CORE_2 called with an implicit interface. call_collocate_omp.f90: Routine COLLOCATE_CORE_3 called with an implicit interface. call_collocate_omp.f90: Routine COLLOCATE_CORE_4 called with an implicit interface. call_collocate_omp.f90: Routine COLLOCATE_CORE_5 called with an implicit interface. call_collocate_omp.f90: Routine COLLOCATE_CORE_6 called with an implicit interface. call_collocate_omp.f90: Routine COLLOCATE_CORE_7 called with an implicit interface. call_collocate_omp.f90: Routine COLLOCATE_CORE_8 called with an implicit interface. call_collocate_omp.f90: Routine COLLOCATE_CORE_9 called with an implicit interface. call_collocate_omp.f90: Routine COLLOCATE_CORE_DEFAULT called with an implicit interface. cg_test.F: Found WRITE statement with hardcoded unit in "clebsch_gordon_test" cp_dbcsr_cholesky.F: Routine PDCOPY called with an implicit interface. cp_dbcsr_cholesky.F: Routine PDPOTRF called with an implicit interface. cp_dbcsr_cholesky.F: Routine PDPOTRI called with an implicit interface. cp_dbcsr_cholesky.F: Routine PDTRMM called with an implicit interface. cp_dbcsr_cholesky.F: Routine PDTRSM called with an implicit interface. cp_dbcsr_cholesky.F: Routine PSCOPY called with an implicit interface. cp_dbcsr_cholesky.F: Routine PSPOTRF called with an implicit interface. cp_dbcsr_cholesky.F: Routine PSPOTRI called with an implicit interface. cp_dbcsr_cholesky.F: Routine PSTRMM called with an implicit interface. cp_dbcsr_cholesky.F: Routine PSTRSM called with an implicit interface. cp_dbcsr_operations.F: Found CALL cp_fm_gemm in procedure "cp_dbcsr_plus_fm_fm_t" cp_dbcsr_operations.F: Found WRITE statement with hardcoded unit in "cp_dbcsr_plus_fm_fm_t" cp_dbcsr_operations.F: Found WRITE statement with hardcoded unit in "create_bl_distribution" cp_dbcsr_operations.F: Found WRITE statement with hardcoded unit in "dbcsr_create_dist_block_cyclic" cp_ddapc_util.F: Found WRITE statement with hardcoded unit in "debug_charge" cp_ddapc_util.F: Found WRITE statement with hardcoded unit in "debug_der_a_matrix" cp_ddapc_util.F: Found WRITE statement with hardcoded unit in "debug_der_b_vector" cp_error_handling.F: Found CALL mp_abort in procedure "cp_abort_handler" cp_files.F: Found CLOSE statement in procedure "close_file" cp_files.F: Found OPEN statement in procedure "open_file" cp_fm_basic_linalg.F: Found CALL cp_fm_gemm in procedure "cp_complex_fm_gemm" cp_fm_diag.F: Found CALL cp_fm_gemm in procedure "cp_fm_geeig_canon" cp_gemm_interface.F: Found CALL cp_fm_gemm in procedure "cp_gemm" cp_lbfgs.F: Found WRITE statement with hardcoded unit in "active" cp_lbfgs.F: Found WRITE statement with hardcoded unit in "cauchy" cp_lbfgs.F: Found WRITE statement with hardcoded unit in "freev" cp_lbfgs.F: Found WRITE statement with hardcoded unit in "lnsrlb" cp_lbfgs.F: Found WRITE statement with hardcoded unit in "mainlb" cp_lbfgs.F: Found WRITE statement with hardcoded unit in "prn1lb" cp_lbfgs.F: Found WRITE statement with hardcoded unit in "prn2lb" cp_lbfgs.F: Found WRITE statement with hardcoded unit in "prn3lb" cp_lbfgs.F: Found WRITE statement with hardcoded unit in "subsm" cp_log_handling.F: Found WRITE statement with hardcoded unit in "cp_int_to_string" cp_log_handling.F: Found WRITE statement with hardcoded unit in "cp_logger_get_default_unit_nr" cp_parser_inpp_methods.F: Found READ with unchecked STAT in "inpp_process_directive" cube_utils.F: Found WRITE statement with hardcoded unit in "return_cube_nonortho" d3_poly.F: Found CALL RANDOM_NUMBER in procedure "poly_random" dkh_main.F: Found WRITE statement with hardcoded unit in "kintegral" dkh_main.F: Found WRITE statement with hardcoded unit in "kintegral_a" domain_submatrix_methods.F: Found WRITE statement with hardcoded unit in "print_submatrices" eip_silicon.F: Found OPEN statement in procedure "eip_bazant_silicon" eip_silicon.F: Found OPEN statement in procedure "eip_lenosky_silicon" eip_silicon.F: Found WRITE statement with hardcoded unit in "eip_bazant_silicon" eip_silicon.F: Found WRITE statement with hardcoded unit in "eip_lenosky_silicon" eip_silicon.F: Found WRITE statement with hardcoded unit in "subfeniat_b" eip_silicon.F: Found WRITE statement with hardcoded unit in "subfeniat_l" et_coupling_proj.F: Routine INFOG2L called with an implicit interface. extended_system_init.F: Found WRITE statement with hardcoded unit in "init_barostat_variables" farming_methods.F: Found CLOSE statement in procedure "farming_parse_input" farming_methods.F: Found OPEN statement in procedure "farming_parse_input" fparser.F: Copyright banner malformed fparser.F: Found WRITE statement with hardcoded unit in "parseerrmsg" free_energy_methods.F: Found WRITE statement with hardcoded unit in "ui_check_norm_sc" free_energy_methods.F: Found WRITE statement with hardcoded unit in "ui_check_norm_sc_low" free_energy_methods.F: Found WRITE statement with hardcoded unit in "ui_check_trend" glbopt_history.F: Found WRITE statement with hardcoded unit in "verify_history_lookup" glbopt_mincrawl.F: Found WRITE statement with hardcoded unit in "print_tempdist" glob_matching.F: Copyright banner malformed gopt_f77_methods.h: Copyright banner malformed graph.F: Copyright banner malformed graph.F: Found CALL RANDOM_SEED in procedure "graph" graph.F: Found WRITE statement with hardcoded unit in "graph" graph_methods.F: Copyright banner malformed graph_methods.F: Found OPEN statement in procedure "fes_cube_write" graph_methods.F: Found WRITE statement with hardcoded unit in "fes_cube_write" graph_methods.F: Found WRITE statement with hardcoded unit in "fes_min" graph_methods.F: Found WRITE statement with hardcoded unit in "fes_path" graph_utils.F: Copyright banner malformed graph_utils.F: Found WRITE statement with hardcoded unit in "get_val_res" graphcon.F: Found GOTO statement in procedure "all_permutations" graphcon.F: Found WRITE statement with hardcoded unit in "reorder_graph" hfx_admm_utils.F: Found WRITE statement with hardcoded unit in "create_admm_xc_section" hfx_compression_methods.F: Found READ with unchecked STAT in "hfx_decompress_cache" hfx_energy_potential.F: Found WRITE statement with hardcoded unit in "print_integrals" input_enumeration_types.F: Found WRITE statement with hardcoded unit in "enum_i2c" input_parsing.F: Found WRITE statement with hardcoded unit in "section_vals_parse" library_tests.F: Found CALL RANDOM_NUMBER in procedure "copy_test" library_tests.F: Found CALL RANDOM_NUMBER in procedure "cp_fm_gemm_test" library_tests.F: Found CALL RANDOM_NUMBER in procedure "fft_test" library_tests.F: Found CALL RANDOM_NUMBER in procedure "rs_pw_transfer_test" library_tests.F: Routine PILAENV called with an implicit interface. machine.F: Found OPEN statement in procedure "m_cpuinfo" machine_cpuid.c: Copyright banner malformed machine_cpuid.h: Copyright banner malformed machine_internal.F: Found CALL m_abort in procedure "m_getcwd" machine_internal.F: Found CALL m_abort in procedure "m_hostnm" machine_internal.F: Found CALL m_abort in procedure "m_mov" machine_internal.F: Found CLOSE statement in procedure "m_memory_details" machine_internal.F: Found OPEN statement in procedure "m_memory" machine_internal.F: Found OPEN statement in procedure "m_memory_details" machine_internal.F: Found WRITE statement with hardcoded unit in "m_getcwd" machine_internal.F: Found WRITE statement with hardcoded unit in "m_hostnm" machine_internal.F: Found WRITE statement with hardcoded unit in "m_mov" mathlib.F: Found WRITE statement with hardcoded unit in "diag" mc_coordinates.F: Found WRITE statement with hardcoded unit in "generate_cbmc_swap_config" mc_move_control.F: Found WRITE statement with hardcoded unit in "mc_move_update" message_passing.F: Found CALL m_abort in procedure "mp_abort" message_passing.F: Found CLOSE statement in procedure "mp_file_close" message_passing.F: Found OPEN statement in procedure "mp_file_open" message_passing.F: Found STOP statement in procedure "mp_abort" message_passing.F: USE statement at (1) has no ONLY qualifier [-Wuse-without-only] mltfftsg_tools.F: Found WRITE statement with hardcoded unit in "ctrig" mm_collocate_potential.F: Routine COLLOCATE_GF_NPBC called with an implicit interface. mm_collocate_potential.F: Routine INTEGRATE_GF_NPBC called with an implicit interface. mode_selective.F: Found READ with unchecked STAT in "bfgs_guess" optimize_embedding_potential.F: Found FLOAT in "init_embed_pot" powell.F: Found GOTO statement in procedure "newuob" preconditioner_makes.F: Found WRITE statement with hardcoded unit in "make_full_all" preconditioner_makes.F: Found WRITE statement with hardcoded unit in "make_full_all_ortho" ps_wavelet_base.F: Found WRITE statement with hardcoded unit in "f_poissonsolver" ps_wavelet_base.F: Found WRITE statement with hardcoded unit in "p_poissonsolver" ps_wavelet_base.F: Found WRITE statement with hardcoded unit in "s_poissonsolver" ps_wavelet_fft3d.F: Found WRITE statement with hardcoded unit in "ctrig" ps_wavelet_fft3d.F: Found WRITE statement with hardcoded unit in "fourier_dim" ps_wavelet_kernel.F: Found WRITE statement with hardcoded unit in "indices" ps_wavelet_scaling_function.F: Found WRITE statement with hardcoded unit in "ftest" ps_wavelet_scaling_function.F: Found WRITE statement with hardcoded unit in "scaling_function" ps_wavelet_scaling_function.F: Found WRITE statement with hardcoded unit in "wavelet_function" ps_wavelet_util.F: Found WRITE statement with hardcoded unit in "p_fft_dimensions" ps_wavelet_util.F: Found WRITE statement with hardcoded unit in "s_fft_dimensions" pw_grids.F: Found WRITE statement with hardcoded unit in "pw_grid_sort" qs_external_density.F: Found WRITE statement with hardcoded unit in "external_read_density" qs_fb_env_methods.F: Found CALL cp_fm_gemm in procedure "fb_env_do_diag" qs_fb_filter_matrix_methods.F: Found WRITE statement with hardcoded unit in "fb_fltrmat_build_atomic_fltrmat" qs_gspace_mixing.F: Found WRITE statement with hardcoded unit in "broyden_mixing_new" qs_initial_guess.F: Found WRITE statement with hardcoded unit in "calculate_first_density_matrix" qs_integrate_potential_low.F: Routine INTEGRATE_CORE_0 called with an implicit interface. qs_integrate_potential_low.F: Routine INTEGRATE_CORE_1 called with an implicit interface. qs_integrate_potential_low.F: Routine INTEGRATE_CORE_2 called with an implicit interface. qs_integrate_potential_low.F: Routine INTEGRATE_CORE_3 called with an implicit interface. qs_integrate_potential_low.F: Routine INTEGRATE_CORE_4 called with an implicit interface. qs_integrate_potential_low.F: Routine INTEGRATE_CORE_5 called with an implicit interface. qs_integrate_potential_low.F: Routine INTEGRATE_CORE_6 called with an implicit interface. qs_integrate_potential_low.F: Routine INTEGRATE_CORE_7 called with an implicit interface. qs_integrate_potential_low.F: Routine INTEGRATE_CORE_8 called with an implicit interface. qs_integrate_potential_low.F: Routine INTEGRATE_CORE_9 called with an implicit interface. qs_integrate_potential_low.F: Routine INTEGRATE_CORE_DEFAULT called with an implicit interface. qs_ks_methods.F: Found WRITE statement with hardcoded unit in "calculate_w_matrix_ot" qs_linres_atom_current.F: Found WRITE statement with hardcoded unit in "calculate_jrho_atom_rad" qs_linres_current.F: Found WRITE statement with hardcoded unit in "box_atoms" qs_linres_current.F: Found WRITE statement with hardcoded unit in "box_atoms_new" qs_linres_current.F: Found WRITE statement with hardcoded unit in "calculate_jrho_resp" qs_linres_current.F: Found WRITE statement with hardcoded unit in "collocate_gauge_new" qs_linres_issc_utils.F: Found WRITE statement with hardcoded unit in "issc_issc" qs_linres_op.F: Routine INDXL2G called with an implicit interface. qs_loc_utils.F: Routine PZROT called with an implicit interface. qs_localization_methods.F: Routine PZROT called with an implicit interface. qs_ot.F: Found WRITE statement with hardcoded unit in "qs_ot_generate_rotation" qs_rho_atom_methods.F: Found WRITE statement with hardcoded unit in "init_rho_atom" se_core_matrix.F: Found WRITE statement with hardcoded unit in "aa" se_core_matrix.F: Found WRITE statement with hardcoded unit in "makeds" se_core_matrix.F: Found WRITE statement with hardcoded unit in "makes" se_fock_matrix_coulomb.F: Found WRITE statement with hardcoded unit in "build_fock_matrix_coulomb_lr" se_fock_matrix_dbg.F: Found WRITE statement with hardcoded unit in "dbg_energy_coulomb_lr" semi_empirical_int3_utils.F: Routine EVAL called with an implicit interface. semi_empirical_int_args.h: Copyright banner malformed semi_empirical_int_debug.F: Found WRITE statement with hardcoded unit in "check_dcore_nucint_ana" semi_empirical_int_debug.F: Found WRITE statement with hardcoded unit in "check_dcorecore_ana" semi_empirical_int_debug.F: Found WRITE statement with hardcoded unit in "check_drotnuc_ana" semi_empirical_int_debug.F: Found WRITE statement with hardcoded unit in "check_dssss_nucint_ana" semi_empirical_int_debug.F: Found WRITE statement with hardcoded unit in "check_dterep_ana" semi_empirical_int_debug.F: Found WRITE statement with hardcoded unit in "check_rotint_ana" semi_empirical_int_debug.F: Found WRITE statement with hardcoded unit in "check_rotmat_der" semi_empirical_int_debug.F: Found WRITE statement with hardcoded unit in "check_value" semi_empirical_int_debug.F: Found WRITE statement with hardcoded unit in "rot_2el_2c_first_debug" semi_empirical_int_debug.F: Routine CHECK_VALUE called with an implicit interface. semi_empirical_int_debug.h: Copyright banner malformed semi_empirical_int_utils.F: Routine EVAL called with an implicit interface. semi_empirical_mpole_methods.F: Found WRITE statement with hardcoded unit in "semi_empirical_mpole_p_setup" sockets.c: Copyright banner malformed spherical_harmonics.F: Found WRITE statement with hardcoded unit in "cgc" spherical_harmonics.F: Found WRITE statement with hardcoded unit in "get_factor" statistical_methods.F: Found WRITE statement with hardcoded unit in "tests" swarm_mpi.F: Found CLOSE statement in procedure "logger_init_master" swarm_mpi.F: Found OPEN statement in procedure "logger_finalize" t_c_g0.F: Copyright banner malformed t_sh_p_s_c.F: Copyright banner malformed task_list_methods.F: Found WRITE statement with hardcoded unit in "generate_qs_task_list" timings.F: Found WRITE statement with hardcoded unit in "timestop_handler" tmc_analysis.F: Found WRITE statement with hardcoded unit in "print_average_displacement" tmc_analysis.F: Found WRITE statement with hardcoded unit in "print_dipole_moment" tmc_analysis.F: Found WRITE statement with hardcoded unit in "print_paircorrelation" tmc_cancelation.F: Found WRITE statement with hardcoded unit in "add_to_canceling_list" tmc_dot_tree.F: Found WRITE statement with hardcoded unit in "create_dot_color" tmc_dot_tree.F: Found WRITE statement with hardcoded unit in "create_global_tree_dot_color" tmc_messages.F: Found WRITE statement with hardcoded unit in "read_energy_result_message" tmc_messages.F: Found WRITE statement with hardcoded unit in "tmc_message" topology_constraint_util.F: Found WRITE statement with hardcoded unit in "setup_lcolv" topology_constraint_util.F: Found WRITE statement with hardcoded unit in "setup_lg3x3" topology_constraint_util.F: Found WRITE statement with hardcoded unit in "setup_lg4x6" topology_coordinate_util.F: Found WRITE statement with hardcoded unit in "topology_coordinate_pack" topology_generate_util.F: Found WRITE statement with hardcoded unit in "generate_molname_low" topology_generate_util.F: Found WRITE statement with hardcoded unit in "topology_generate_molecule" topology_gromos.F: Found READ with unchecked STAT in "read_topology_gromos" topology_pdb.F: Found READ with unchecked STAT in "read_coordinate_pdb" xc.F: Found CLOSE statement in procedure "xc_vxc_pw_create_debug" xc.F: Found CLOSE statement in procedure "xc_vxc_pw_create_test_lsd" xc.F: Found OPEN statement in procedure "xc_vxc_pw_create_debug" xc.F: Found OPEN statement in procedure "xc_vxc_pw_create_test_lsd" xc.F: Found WRITE statement with hardcoded unit in "xc_vxc_pw_create_debug" xc.F: Found WRITE statement with hardcoded unit in "xc_vxc_pw_create_test_lsd" xml_parser.F: Copyright banner malformed xml_parser.F: Found WRITE statement with hardcoded unit in "xml_put_element_" xml_parser.F: Found WRITE statement with hardcoded unit in "xml_report_details_int_" xml_parser.F: Found WRITE statement with hardcoded unit in "xml_report_details_string_" xml_parser.F: Found WRITE statement with hardcoded unit in "xml_report_errors_extern_" xml_parser.F: Found WRITE statement with hardcoded unit in "xml_report_errors_int_" xml_parser.F: Found WRITE statement with hardcoded unit in "xml_report_errors_string_" There are 1 unused suppressions: cp_fm_diag.F: Routine PDSYEVR called with an implicit interface. Found 0 unsuppressed issues: Plot: name="supps", title="Suppressed Convention Violations", ylabel="# suppressions" PlotPoint: name="coding", plot="supps", label="Coding Conventions", y=278, yerr=0 Summary: Found 0 issues (278 suppressed) Status: OK EndDate: 2019-12-15 18:21:47+00:00