********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Peter R. Nagy, Zoltan Rolik, David Mester, Gyula Samu, Jozsef Csontos, Jozsef Csoka, Bernat P. Szabo, Laszlo Gyevi-Nagy, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, Pal D. Mezei, and Bence Hegely Department of Physical Chemistry and Materials Science Budapest University of Technology and Economics Budapest P.O.Box 91, H-1521 Hungary www.mrcc.hu Release date: February 9, 2019 ************************ 2020-10-01 17:35:52 ************************* Executing goldstone... Generation of CC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 15 Number of diagrams in T^2 equations: 37 Number of diagrams in T^3 equations: 47 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Number of floating-point operations per iteration step: 1.1063E+14 Probable CPU time per iteration step (hours): 1106.34 Required memory (Mbytes): 15070.4 Number of intermediates: 70 Number of intermediates to be stored: 29 Length of intermediate file (Mbytes): 2974.3 ************************ 2020-10-01 17:35:52 ************************* Executing xmrcc... ********************************************************************** CC( 3 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 222 Number of alpha electrons: 11 Number of beta electrons: 10 Spin multiplicity: 2 z-component of spin: 0.5 Spatial symmetry: 1 Convergence criterion: 1.0E-10 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 2110 Number of 2 -fold excitations: 1610500 Number of 3 -fold excitations: 571626000 Total number of configurations: 573238611 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 2215.7 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 4974.0990 4974.0990 Integer: 46.4737 Total: 5020.5727 5020.5727 ************************ 2020-10-01 17:35:54 ************************* Executing mrcc... ********************************************************************** CCSDT calculation OpenMP parallel version is running. Number of CPUs: 1 Allocation of 4974.1 Mbytes of memory... Number of spinorbitals: 222 Number of alpha electrons: 11 Number of beta electrons: 10 Spin multiplicity: 2 z-component of spin: 0.5 Spatial symmetry: 1 Convergence criterion: 1.0E-10 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 2110 Number of 2-fold excitations: 1610500 Number of 3-fold excitations: 571626000 Total number of determinants: 573238611 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 2215.7 Reading integral list from unit 55... Sorting integrals... Energy of reference determinant [au]: -190.354778380021 Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 1.51509894 CPU time [min]: 158.081 Wall time [min]: 158.085 Iteration 1 CC energy: -190.89660659 Energy decrease: 0.54182821 ====================================================================== Norm of residual vector: 0.34402132 CPU time [min]: 312.640 Wall time [min]: 312.650 Iteration 2 CC energy: -190.91464500 Energy decrease: 0.01803841 ====================================================================== Child process recieved SIG# 15, exit Parent process recieves SIG# 31 Fatal error in exec mrcc. Program will stop. ************************ 2020-10-02 00:53:23 ************************* Error at the termination of mrcc. **********************************************************************