BIGDFT_RUNTIME_ERROR: Id : 28 Message : An invalid operation has been done during runtime Action: Check the exact unrolling of runtime operations, likely something has been initialized/finalized twice Additional Info: psitohpsi: KS_potential not available, control the operations on rhov Calling sequence of Main program (routines with * are not closed yet): - Main_program: [ 1.33, 1, ~*] Subroutines: - process_run (id="posinp"): [ 1.29, 1, 96.71%*] Subroutines: - bigdft_state: [ 1.02, 1, 78.79%] Subroutines: - quantum_mechanical_state: [ 1.02, 1, 99.61%] Subroutines: - cluster: [ 1.01, 1, 99.47%] Subroutines: - input_wf: [ 0.460, 1, 45.59%] Subroutines: - FullHamiltonianApplication: [ 8.044E-02, 1, 17.49%] Subroutines: - LocalHamiltonianApplication: [ 8.022E-02, 1, 99.73%] Subroutines: - psir_to_vpsi: [ 9.250E-03, 4, 11.53%] Subroutines: - apply_potential_lr_bounds: [ 8.833E-03, 4, 95.50%] - orbital_basis_associate: [ 9.270E-05, 1, 0.12%] - NonLocalHamiltonianApplication: [ 1.275E-04, 1, 0.16%] Subroutines: - orbital_basis_associate: [ 7.051E-05, 1, 55.30%] - SynchronizeHamiltonianApplication: [ 1.406E-05, 1, 0.02%] - check_linear_and_create_Lzd: [ 5.975E-04, 1, 0.13%] - LDiagHam: [ 5.754E-04, 1, 0.13%] Subroutines: - toglobal_and_transpose: [ 4.745E-05, 2, 8.25%] - orbitals_communicators: [ 2.757E-04, 1, 0.06%] - local_potential_dimensions: [ 1.998E-04, 3, 0.04%] - orbitals_descriptors: [ 1.847E-04, 1, 0.04%] - full_local_potential: [ 7.907E-05, 1, 0.02%] - free_full_potential: [ 1.391E-05, 1, 0.00%] - total_energies: [ 1.376E-05, 1, 0.00%] - kswfn_optimization_loop: [ 0.262, 1, 25.98%] Subroutines: - psitohpsi: [ 0.165, 14, 62.89%] Subroutines: - LocalHamiltonianApplication: [ 0.160, 14, 97.03%] Subroutines: - psir_to_vpsi: [ 1.891E-02, 14, 11.82%] Subroutines: - apply_potential_lr_bounds: [ 1.777E-02, 14, 93.98%] - orbital_basis_associate: [ 8.088E-04, 14, 0.51%] - NonLocalHamiltonianApplication: [ 1.808E-03, 14, 1.10%] Subroutines: - orbital_basis_associate: [ 9.341E-04, 14, 51.66%] - full_local_potential: [ 8.408E-04, 14, 0.51%] - SynchronizeHamiltonianApplication: [ 2.808E-04, 14, 0.17%] - free_full_potential: [ 2.019E-04, 14, 0.12%] - calculate_energy_and_gradient: [ 7.838E-02, 13, 29.92%] Subroutines: - preconditionall2: [ 7.531E-02, 13, 96.09%] Subroutines: - precondition_preconditioner: [ 2.534E-02, 13, 33.64%] Subroutines: - prec_diag: [ 2.449E-02, 13, 96.64%] - compress_forstandard: [ 4.563E-03, 91, 6.06%] - calculate_rmr_new: [ 1.679E-03, 78, 2.23%] - finalise_precond_residue: [ 2.601E-04, 13, 0.35%] - toglobal_and_transpose: [ 3.005E-04, 13, 0.38%] - hpsitopsi: [ 1.673E-02, 13, 6.38%] - timing_dump_results: [ 6.392E-04, 1, 0.24%] - last_orthon: [ 2.591E-04, 1, 0.10%] - total_energies: [ 1.948E-04, 14, 0.07%] - eigensystem_info: [ 4.647E-05, 1, 0.02%] - system_initialization: [ 0.172, 1, 17.03%] Subroutines: - pkernel_set: [ 0.107, 1, 62.31%] Subroutines: - mpi_environment_set: [ 1.459E-05, 1, 0.01%] - init_lr: [ 3.054E-02, 1, 17.76%] - createWavefunctionsDescriptors: [ 1.121E-02, 1, 6.52%] Subroutines: - fill_logrid: [ 2.569E-04, 2, 2.29%] - num_segkeys: [ 1.114E-04, 2, 0.99%] - segkeys: [ 1.100E-04, 2, 0.98%] - createProjectorsArrays: [ 3.429E-04, 1, 0.20%] Subroutines: - allocate_arrays: [ 6.708E-05, 1, 19.56%] - localize_projectors: [ 5.204E-05, 1, 15.18%] - gaussian_basis_from_psp: [ 2.454E-05, 1, 7.16%] - init_structure: [ 1.420E-05, 1, 4.14%] - orbitals_descriptors: [ 2.469E-04, 1, 0.14%] Subroutines: - kpts_to_procs_via_obj: [ 3.673E-05, 2, 14.88%] - orbitals_communicators: [ 2.147E-04, 1, 0.12%] Subroutines: - kpts_to_procs_via_obj: [ 4.529E-05, 1, 21.09%] - chess_fill_variables: [ 2.093E-04, 1, 0.12%] - check_communications: [ 1.684E-04, 1, 0.10%] - orbital_basis_associate: [ 6.472E-05, 1, 0.04%] - mpi_environment_set: [ 2.165E-05, 1, 0.01%] - createEffectiveIonicPotential: [ 8.783E-02, 1, 8.70%] Subroutines: - createIonicPotential: [ 8.779E-02, 1, 99.96%] Subroutines: - Electrostatic_Solver: [ 8.469E-02, 1, 96.47%] Subroutines: - apply_kernel: [ 8.392E-02, 1, 99.09%] Subroutines: - G_PoissonSolver: - 8.121E-02 - 1 - 96.78% - Flops : 137482248 ReadB : 6402568 WriteB : 3136000 - kswfn_post_treatments: [ 2.677E-02, 1, 2.65%] Subroutines: - daub_to_isf: [ 1.089E-02, 1, 40.67%] - calculate_forces: [ 3.057E-03, 1, 11.42%] Subroutines: - local_forces: [ 2.407E-03, 1, 78.74%] - nonlocal_forces: [ 4.974E-04, 1, 16.27%] Subroutines: - atom_projector: [ 2.162E-04, 8, 43.46%] - rhocore_forces: [ 3.264E-05, 1, 1.07%] - deallocate_work_arrays_sumrho: [ 3.419E-04, 1, 1.28%] - orbital_basis_associate: [ 1.673E-04, 1, 0.63%] - initialize_work_arrays_sumrho: [ 1.211E-04, 1, 0.45%] - timing_dump_results: [ 6.537E-04, 1, 0.06%] - IonicEnergyandForces: [ 1.175E-04, 1, 0.01%] Subroutines: - vdwcorrection_calculate_forces: [ 2.149E-05, 1, 18.29%] - vdwcorrection_calculate_energy: [ 1.495E-05, 1, 12.72%] - interaction_multipoles_ions: [ 2.194E-05, 1, 0.00%] - potential_from_charge_multipoles: [ 2.086E-05, 1, 0.00%] - ionic_energy_of_external_charges: [ 1.712E-05, 1, 0.00%] - timing_dump_results: [ 9.726E-04, 1, 0.10%] - rxyz_inside_box: [ 1.871E-05, 1, 0.00%] - geopt: [ 0.270, 1, 20.91%*] Subroutines: - bigdft_state: [ 0.271, 1, 100.29%*] Subroutines: - quantum_mechanical_state: [ 0.271, 1, 99.91%*] Subroutines: - cluster: [ 0.271, 1, 99.88%*] Subroutines: - system_initialization: [ 0.183, 1, 67.64%] Subroutines: - pkernel_set: [ 0.145, 1, 79.31%] Subroutines: - mpi_environment_set: [ 3.567E-05, 1, 0.02%] - init_lr: [ 1.765E-02, 1, 9.64%] - createWavefunctionsDescriptors: [ 2.466E-03, 1, 1.35%] Subroutines: - fill_logrid: [ 2.925E-04, 2, 11.86%] - num_segkeys: [ 1.401E-04, 2, 5.68%] - segkeys: [ 1.355E-04, 2, 5.50%] - createProjectorsArrays: [ 3.186E-04, 1, 0.17%] Subroutines: - allocate_arrays: [ 6.476E-05, 1, 20.33%] - localize_projectors: [ 4.460E-05, 1, 14.00%] - gaussian_basis_from_psp: [ 2.439E-05, 1, 7.65%] - init_structure: [ 1.403E-05, 1, 4.40%] - chess_fill_variables: [ 2.652E-04, 1, 0.14%] - orbitals_descriptors: [ 2.367E-04, 1, 0.13%] Subroutines: - kpts_to_procs_via_obj: [ 3.201E-05, 2, 13.52%] - orbitals_communicators: [ 2.048E-04, 1, 0.11%] Subroutines: - kpts_to_procs_via_obj: [ 4.392E-05, 1, 21.45%] - check_communications: [ 1.743E-04, 1, 0.10%] - orbital_basis_associate: [ 5.303E-05, 1, 0.03%] - mpi_environment_set: [ 2.839E-05, 1, 0.02%] - createEffectiveIonicPotential: [ 8.198E-02, 1, 30.25%] Subroutines: - createIonicPotential: [ 8.195E-02, 1, 99.96%] Subroutines: - Electrostatic_Solver: [ 7.965E-02, 1, 97.19%] Subroutines: - apply_kernel: [ 7.888E-02, 1, 99.03%] Subroutines: - G_PoissonSolver: - 7.787E-02 - 1 - 98.72% - Flops : 137482248 ReadB : 6402568 WriteB : 3136000 - kswfn_optimization_loop: [ 2.068E-03, 1, 0.76%*] Subroutines: - psitohpsi: [ 2.603E-03, 1, 125.86%*] - timing_dump_results: [ 6.185E-04, 1, 0.23%] - input_wf: [ 4.397E-04, 1, 0.16%] Subroutines: - first_orthon: [ 1.988E-04, 1, 45.22%] - local_potential_dimensions: [ 5.373E-05, 1, 12.22%] - copy_old_wavefunctions: [ 1.707E-04, 1, 0.06%] - IonicEnergyandForces: [ 1.042E-04, 1, 0.04%] Subroutines: - vdwcorrection_calculate_energy: [ 1.487E-05, 1, 14.27%] - vdwcorrection_calculate_forces: [ 1.213E-05, 1, 11.64%] - interaction_multipoles_ions: [ 2.201E-05, 1, 0.01%] - potential_from_charge_multipoles: [ 1.719E-05, 1, 0.01%] - ionic_energy_of_external_charges: [ 1.652E-05, 1, 0.01%] - rxyz_inside_box: [ 2.728E-05, 1, 0.01%] - astruct_dump_to_file: [ 3.931E-04, 1, 0.15%] Subroutines: - astruct_merge_to_dict: [ 1.106E-04, 1, 28.13%] - run_objects_init: [ 4.146E-02, 1, 3.12%] Subroutines: - set_run_objects: [ 2.387E-02, 1, 57.58%] Subroutines: - inputs_from_dict: [ 2.376E-02, 1, 99.56%] Subroutines: - input_keys_fill_all: [ 1.806E-02, 1, 76.00%] Subroutines: - input_keys_init: [ 8.248E-03, 1, 45.67%] - input_file_complete: [ 4.332E-03, 1, 23.99%] - input_file_minimal: [ 1.997E-03, 1, 11.06%] - PS_input_dict: [ 1.432E-03, 1, 7.93%] Subroutines: - input_file_complete: [ 2.817E-04, 1, 19.67%] - input_file_minimal: [ 1.041E-04, 1, 7.27%] - chess_input_dict: [ 1.342E-03, 1, 7.43%] Subroutines: - input_file_complete: [ 3.171E-04, 1, 23.63%] - input_file_minimal: [ 2.070E-04, 1, 15.43%] - input_keys_dump: [ 2.737E-03, 1, 11.52%] - atoms_fill: [ 4.036E-04, 1, 1.70%] Subroutines: - psp_dict_analyse: [ 2.086E-04, 1, 51.68%] - atomic_data_set_from_dict: [ 9.246E-05, 1, 22.91%] - atomic_gamma_from_dict: [ 3.541E-05, 1, 8.77%] - astruct_set_from_dict: [ 2.133E-04, 1, 0.90%] - allocateBasicArraysInputLin: [ 1.060E-04, 1, 0.45%] - psp_dict_fill_all: [ 6.870E-05, 1, 0.29%] - kpt_input_analyse: [ 5.860E-05, 1, 0.25%] - occupation_set_from_dict: [ 3.334E-05, 1, 0.14%] - input_analyze: [ 2.385E-05, 1, 0.10%] - read_n_orbitals: [ 2.302E-05, 1, 0.10%] - rxyz_inside_box: [ 2.027E-05, 1, 0.09%] - read_input_dict_from_files: [ 1.681E-02, 1, 40.54%] Subroutines: - merge_input_file_to_dict: [ 1.674E-02, 1, 99.59%] - set_section_objects: [ 2.436E-05, 1, 0.06%] - bigdft_init: [ 1.430E-03, 1, 0.11%] Subroutines: - mpi_environment_set: [ 2.343E-05, 1, 1.64%] Global dictionary (size 139): 94748002519472: [ diis%psidst, kswfn_optimization_loop, 331776, 1 ] 94748002851264: [ diis%hpsidst, kswfn_optimization_loop, 331776, 1 ] 94747975430816: [ diis%ads, kswfn_optimization_loop, 392, 6 ] 94747975800288: [ hpsi, first_orthon, 55296, 1 ] 94748002464160: [ KSwfn%psi, input_wf, 55296, 1 ] 94747975533408: [ fion, IonicEnergyandForces, 48, 2 ] 94747975425072: [ fdisp, IonicEnergyandForces, 48, 2 ] 94747975533376: [ denspot0, cluster, 8, 1 ] 94747987800240: [ denspot%V_ext, system_initialization, 2932776, 4 ] 94747990733024: [ denspot%V_XC, system_initialization, 5865552, 4 ] 94747975533344: [ denspot%rho_ion, system_initialization, 8, 4 ] 94747996598592: [ denspot%rhov, system_initialization, 5865552, 1 ] 94747975644240: [ sym%irrzon, system_initialization, 8, 3 ] 94747975425616: [ sym%phnons, system_initialization, 16, 3 ] 94747985661248: [ wprojx, createProjectorsArrays, 12800, 4 ] 94747985674064: [ wprojy, createProjectorsArrays, 12800, 4 ] 94747985686880: [ wprojz, createProjectorsArrays, 15360, 4 ] 94747985702256: [ wprojz, createProjectorsArrays, 768, 1 ] 94747985703040: [ work, createProjectorsArrays, 2097184, 3 ] 94747975643920: [ wfd%keyvloc, allocate_arrays, 4, 1 ] 94747975643888: [ wfd%keyvglob, allocate_arrays, 4, 1 ] 94747975424784: [ wfd%keyglob, allocate_arrays, 8, 2 ] 94747975644080: [ wfd%keygloc, allocate_arrays, 8, 2 ] 94747975425040: [ wfd%keyvloc, allocate_arrays, 4, 1 ] 94747975644112: [ wfd%keyvglob, allocate_arrays, 4, 1 ] 94747975644144: [ wfd%keyglob, allocate_arrays, 8, 2 ] 94747975644176: [ wfd%keygloc, allocate_arrays, 8, 2 ] 94747975425456: [ G%nshell, gaussian_basis_from_psp, 8, 1 ] 94747975424976: [ comms%nvctr_par, orbitals_communicators, 8, 2 ] 94747975643952: [ comms%ncntd, orbitals_communicators, 4, 1 ] 94747975425008: [ comms%ncntt, orbitals_communicators, 4, 1 ] 94747975643984: [ comms%ndspld, orbitals_communicators, 4, 1 ] 94747975644016: [ comms%ndsplt, orbitals_communicators, 4, 1 ] 94747975455104: [ wfdout%keygloc, system_initialization, 3520, 2 ] 94747975458640: [ wfdout%keyglob, system_initialization, 3520, 2 ] 94747975641312: [ wfdout%keyvloc, system_initialization, 1760, 1 ] 94747975462176: [ wfdout%keyvglob, system_initialization, 1760, 1 ] 94747975463952: [ kbout%ibyz_c, system_initialization, 3840, 3 ] 94747975467808: [ kbout%ibxz_c, system_initialization, 3840, 3 ] 94747975471664: [ kbout%ibxy_c, system_initialization, 3200, 3 ] 94747975474880: [ kbout%ibyz_f, system_initialization, 3840, 3 ] 94747975478736: [ kbout%ibxz_f, system_initialization, 3840, 3 ] 94747975482592: [ kbout%ibxy_f, system_initialization, 3200, 3 ] 94747975485808: [ sbout%ibzzx_c, system_initialization, 12320, 3 ] 94747985479216: [ sbout%ibyyzz_c, system_initialization, 42504, 3 ] 94747975426336: [ sbout%ibxy_ff, system_initialization, 288, 3 ] 94747975498144: [ sbout%ibzzx_f, system_initialization, 2352, 3 ] 94747975500512: [ sbout%ibyyzz_f, system_initialization, 16072, 3 ] 94747975516592: [ gbout%ibzxx_c, system_initialization, 13248, 3 ] 94747985521728: [ gbout%ibxxyy_c, system_initialization, 38088, 3 ] 94747975426640: [ gbout%ibyz_ff, system_initialization, 480, 3 ] 94747975529856: [ gbout%ibzxx_f, system_initialization, 3280, 3 ] 94747985559824: [ gbout%ibxxyy_f, system_initialization, 13448, 3 ] 94747985573280: [ boundsout%ibyyzz_r, system_initialization, 42504, 3 ] 94747975453232: [ orbs%iokpt, orbitals_descriptors, 4, 1 ] 94747975425552: [ orbs%occup, orbitals_descriptors, 8, 1 ] 94747975424816: [ orbs%spinsgn, orbitals_descriptors, 8, 1 ] 94747975453200: [ orbs%inwhichlocreg, orbitals_descriptors, 4, 1 ] 94747975424848: [ orbs%onwhichatom, orbitals_descriptors, 4, 1 ] 94747975424880: [ orbs%ispot, orbitals_descriptors, 4, 1 ] 94747975424912: [ orbs%ikptproc, orbitals_descriptors, 4, 1 ] 94747975424944: [ orbs%isorb_par, orbitals_descriptors, 4, 1 ] 94747975453168: [ orbs%norb_par, orbitals_descriptors, 8, 2 ] 94747975453264: [ orbs%norbu_par, orbitals_descriptors, 8, 2 ] 94747975453296: [ orbs%norbd_par, orbitals_descriptors, 8, 2 ] 94747975425520: [ orbs%kpts, orbitals_descriptors, 24, 2 ] 94747975425584: [ orbs%kwgts, orbitals_descriptors, 8, 1 ] 94747979207200: [ zf, pkernel_set, 6272000, 3 ] 94747975272752: [ counts, pkernel_set, 4, 1 ] 94747975425712: [ displs, pkernel_set, 4, 1 ] 94747975940624: [ kernel%kernel, pkernel_set, 3266568, 1 ] 94747975455024: [ dpbox%nscatterarr, system_initialization, 16, 2 ] 94747975425744: [ dpbox%ngatherarr, system_initialization, 12, 2 ] 94747975539024: [ Glr%bounds%gb%ibzxx_c, createWavefunctionsDescriptors, 13248, 3 ] 94747975552288: [ Glr%bounds%gb%ibxxyy_c, createWavefunctionsDescriptors, 38088, 3 ] 94747975453392: [ Glr%bounds%gb%ibyz_ff, createWavefunctionsDescriptors, 480, 3 ] 94747975590384: [ Glr%bounds%gb%ibzxx_f, createWavefunctionsDescriptors, 3280, 3 ] 94747975593680: [ Glr%bounds%gb%ibxxyy_f, createWavefunctionsDescriptors, 13448, 3 ] 94747975607136: [ Glr%bounds%sb%ibzzx_c, createWavefunctionsDescriptors, 12320, 3 ] 94747975855600: [ Glr%bounds%sb%ibyyzz_c, createWavefunctionsDescriptors, 42504, 3 ] 94747975454016: [ Glr%bounds%sb%ibxy_ff, createWavefunctionsDescriptors, 288, 3 ] 94747975619472: [ Glr%bounds%sb%ibzzx_f, createWavefunctionsDescriptors, 2352, 3 ] 94747975621840: [ Glr%bounds%sb%ibyyzz_f, createWavefunctionsDescriptors, 16072, 3 ] 94747975898112: [ Glr%bounds%ibyyzz_r, createWavefunctionsDescriptors, 42504, 3 ] 94747975533712: [ wfd%keyvglob, createWavefunctionsDescriptors, 1760, 1 ] 94747975535488: [ wfd%keyglob, createWavefunctionsDescriptors, 3520, 2 ] 94747975431312: [ Glr%bounds%kb%ibyz_c, createWavefunctionsDescriptors, 3840, 3 ] 94747975435168: [ Glr%bounds%kb%ibxz_c, createWavefunctionsDescriptors, 3840, 3 ] 94747975439024: [ Glr%bounds%kb%ibxy_c, createWavefunctionsDescriptors, 3200, 3 ] 94747975442240: [ Glr%bounds%kb%ibyz_f, createWavefunctionsDescriptors, 3840, 3 ] 94747975446096: [ Glr%bounds%kb%ibxz_f, createWavefunctionsDescriptors, 3840, 3 ] 94747975449952: [ Glr%bounds%kb%ibxy_f, createWavefunctionsDescriptors, 3200, 3 ] 94747975362848: [ work, geopt, 1440, 1 ] 94747975453328: [ x, geopt, 48, 1 ] 94747975425648: [ f, geopt, 48, 1 ] 94747975425776: [ KSwfn%orbs%eval, input_wf, 8, 1 ] 94747975272784: [ outs%fxyz, Main_program, 48, 2 ] 94747975272256: [ rst%rxyz_new, run_objects_init, 48, 2 ] 94747975272432: [ rst%rxyz_old, run_objects_init, 48, 2 ] 94747975273136: [ input_frag%frag_index, inputs_from_dict, 4, 1 ] 94747975272112: [ input_frag%charge, inputs_from_dict, 8, 1 ] 94747975274528: [ input_frag%label, inputs_from_dict, 1, 1 ] 94747975272144: [ input_frag%label, inputs_from_dict, 1, 1 ] 94747975273168: [ occup, occupation_set_from_dict, 8, 1 ] 94747975274992: [ dogamma, psp_dict_analyse, 32, 2 ] 94747975271040: [ atoms%amu, psp_dict_analyse, 8, 1 ] 94747975272848: [ atoms%psppar, psp_dict_analyse, 280, 3 ] 94747975273200: [ atoms%nelpsp, psp_dict_analyse, 4, 1 ] 94747975273232: [ atoms%npspcode, psp_dict_analyse, 4, 1 ] 94747975271808: [ atoms%nzatom, psp_dict_analyse, 4, 1 ] 94747975271776: [ atoms%ixcpsp, psp_dict_analyse, 4, 1 ] 94747975271744: [ atoms%radii_cf, psp_dict_analyse, 24, 2 ] 94747975273264: [ atoms%iradii_source, psp_dict_analyse, 4, 1 ] 94747975273296: [ atoms%nlcc_ngv, psp_dict_analyse, 4, 1 ] 94747975273424: [ atoms%nlcc_ngc, psp_dict_analyse, 4, 1 ] 94747975271072: [ nlccpar, psp_dict_analyse, 40, 2 ] 94747975275184: [ gen_kpt, kpt_input_analyse, 24, 2 ] 94747975274960: [ gen_wkpt, kpt_input_analyse, 8, 1 ] 94747975271152: [ lin%locrad, inputs_from_dict, 128, 1 ] 94747975271296: [ lin%locrad_kernel, inputs_from_dict, 128, 1 ] 94747975271440: [ lin%locrad_mult, inputs_from_dict, 128, 1 ] 94747975271840: [ lin%locrad_lowaccuracy, inputs_from_dict, 128, 1 ] 94747975271584: [ lin%locrad_highaccuracy, inputs_from_dict, 128, 1 ] 94747975274896: [ lin%norbsPerType, allocateBasicArraysInputLin, 4, 1 ] 94747975275104: [ lin%potentialPrefac_ao, allocateBasicArraysInputLin, 8, 1 ] 94747975275216: [ lin%potentialPrefac_lowaccuracy, allocateBasicArraysInputLin, 8, 1 ] 94747975275040: [ lin%potentialPrefac_highaccuracy, allocateBasicArraysInputLin, 8, 1 ] 94747975275072: [ lin%locrad_type, allocateBasicArraysInputLin, 16, 2 ] 94747975274864: [ lin%kernel_cutoff_FOE, allocateBasicArraysInputLin, 8, 1 ] 94747975271120: [ lin%kernel_cutoff, allocateBasicArraysInputLin, 8, 1 ] 94747975273488: [ atomnames, astruct_set_from_dict, 1, 1 ] 94747975274704: [ astruct%iatype, astruct_set_from_dict, 8, 1 ] 94747975274400: [ astruct%ifrztyp, astruct_set_from_dict, 8, 1 ] 94747975274736: [ astruct%input_polarization, astruct_set_from_dict, 8, 1 ] 94747975274336: [ astruct%rxyz, astruct_set_from_dict, 48, 2 ] 94747975274800: [ astruct%rxyz_int, astruct_set_from_dict, 48, 2 ] 94747975274928: [ astruct%ixyz_int, astruct_set_from_dict, 24, 2 ] Timestamp of Profile initialization: 2018-12-06 11:36:59.998 Process Id: 0