********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Zoltan Rolik, Jozsef Csontos, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, and Gyula Samu Department of Physical Chemistry and Materials Science Budapest University of Technology and Economics Budapest P.O.Box 91, H-1521 Hungary www.mrcc.hu ************************ 2015-11-13 22:43:08 ************************* 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: 38 Number of diagrams in T^3 equations: 50 Number of diagrams in T^4 equations: 5 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Number of floating-point operations per iteration step: 7.8267E+15 Probable CPU time per iteration step (hours): 78267.34 Required memory (Mbytes): ********* Number of intermediates: 81 Number of intermediates to be stored: 31 Length of intermediate file (Mbytes): 18031.3 ************************ 2015-11-13 22:43:08 ************************* Executing xmrcc... ********************************************************************** CC(3)(4) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 308 Number of alpha electrons: 33 Number of beta electrons: 0 Spin multiplicity: 2 z-component of spin: 16.5 Spatial symmetry is not used. Convergence criterion: 1.0E-08 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 3993 Number of 2 -fold excitations: 3833280 Number of 3 -fold excitations: 1571218880 Total number of configurations: 1575056154 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 24200.3 ====================================================================== Spin case 1 Alpha: 4 Beta: 0 Number of excitations: 347632177200 Number of 4 -fold excitations: 347632177200 Memory requirements /Mbyte/: Minimal Optimal Real*8: 119455.1860 119455.1860 Integer: 52.0051 Total: 119507.1910 119507.1910 ************************ 2015-11-13 22:43:11 ************************* 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: 38 Number of diagrams in T^3 equations: 50 Number of diagrams in T^4 equations: 5 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Number of floating-point operations per iteration step: 7.8267E+15 Probable CPU time per iteration step (hours): 78267.34 Required memory (Mbytes): ********* Number of intermediates: 81 Number of intermediates to be stored: 31 Length of intermediate file (Mbytes): 18031.3 ************************ 2015-11-13 22:43:11 ************************* Executing xmrcc... ********************************************************************** CC(3)(4) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 308 Number of alpha electrons: 33 Number of beta electrons: 0 Spin multiplicity: 2 z-component of spin: 16.5 Spatial symmetry is not used. Convergence criterion: 1.0E-08 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 3993 Number of 2 -fold excitations: 3833280 Number of 3 -fold excitations: 1571218880 Total number of configurations: 1575056154 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 24200.3 ====================================================================== Spin case 1 Alpha: 4 Beta: 0 Number of excitations: 347632177200 Number of 4 -fold excitations: 347632177200 Memory requirements /Mbyte/: Minimal Optimal Real*8: 108617.2198 108617.2198 Integer: 52.0051 Total: 108669.2248 108669.2248 ************************ 2015-11-13 22:43:14 ************************* Executing goldstone... Generation of MRCC 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: 38 Number of diagrams in T^3 equations: 50 Number of diagrams in T^4 equations: 5 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 78 Number of restricted diagrams in T^2 equations: 344 Number of restricted diagrams in T^3 equations: 830 Number of restricted diagrams in T^4 equations: 86 Optimizing intermediate calculation... Number of floating-point operations per iteration step: 7.8294E+15 Probable CPU time per iteration step (hours): 78294.07 Required memory (Mbytes): 7676013.1 Number of intermediates: 535 Number of intermediates to be stored: 219 Length of intermediate file (Mbytes): 95460.2 ************************ 2015-11-13 22:43:15 ************************* Executing xmrcc... ********************************************************************** MRCC( 4 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 308 Number of alpha electrons: 33 Number of beta electrons: 0 Number of active particles: 138 Number of active holes: 0 Spin multiplicity: 2 z-component of spin: 16.5 Spatial symmetry is not used. Convergence criterion: 1.0E-08 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 3993 Number of 2 -fold excitations: 3833280 Number of 3 -fold excitations: 1571218880 Total number of configurations: 1575056154 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 131454.8 ====================================================================== Spin case 1 Alpha: 4 Beta: 0 Number of excitations: 35375380920 Spin case 2 Alpha: 4 Beta: 0 Number of excitations: 111486048960 Spin case 3 Alpha: 4 Beta: 0 Number of excitations: 127293772320 Spin case 4 Alpha: 4 Beta: 0 Number of excitations: 62398908000 Spin case 5 Alpha: 4 Beta: 0 Number of excitations: 11078067000 Number of 4 -fold excitations: 347632177200 Memory requirements /Mbyte/: Minimal Optimal Real*8: 101548.0140 101548.0140 Integer: 2195.4996 Total: 103743.5136 103743.5136 ************************ 2015-11-13 22:43:27 ************************* Executing mrcc... ********************************************************************** CCSDT(Q) calculation OpenMP parallel version is running. Number of CPUs: 8 Allocation of******* Mbytes of memory... Number of spinors: 154 Number of electrons: 33 Number of active particles: 138 Number of active holes: 0 Spin multiplicity: 2 z-component of spin: 16.5 Spatial symmetry is not used. Convergence criterion: 1.0E-08 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 3993 Number of 2-fold excitations: 3833280 Number of 3-fold excitations: 1571218880 Total number of determinants: 1575056154 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 131454.8 Reading integral list from files MRCONEE and MDCINT... Sorting integrals... Energy of reference determinant [au]: -19037.829287872893 Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 3.91457989 CPU time [min]: 2582.247 Wall time [min]: 478.579 Iteration 1 CC energy:-19038.79972174 Energy decrease: 0.97043386 ====================================================================== Norm of residual vector: 0.91464168 CPU time [min]: 5098.393 Wall time [min]: 919.363 Iteration 2 CC energy:-19038.67808351 Energy decrease: 0.12163823 ====================================================================== Norm of residual vector: 0.14091951 CPU time [min]: 7903.269 Wall time [min]: 1395.965 Iteration 3 CC energy:-19038.69943298 Energy decrease: 0.02134947 ====================================================================== Norm of residual vector: 0.05189345 CPU time [min]: 10691.299 Wall time [min]: 1867.788 Iteration 4 CC energy:-19038.70999418 Energy decrease: 0.01056120 ====================================================================== Norm of residual vector: 0.01870435 CPU time [min]: 13482.101 Wall time [min]: 2337.371 Iteration 5 CC energy:-19038.70862286 Energy decrease: 0.00137132 ====================================================================== Norm of residual vector: 0.00559637 CPU time [min]: 16256.025 Wall time [min]: 2810.429 Iteration 6 CC energy:-19038.70801058 Energy decrease: 0.00061228 ====================================================================== Norm of residual vector: 0.00190580 CPU time [min]: 18990.396 Wall time [min]: 3272.386 Iteration 7 CC energy:-19038.70811086 Energy decrease: 0.00010028 ====================================================================== Norm of residual vector: 0.00084348 CPU time [min]: 21727.596 Wall time [min]: 3734.983 Iteration 8 CC energy:-19038.70819307 Energy decrease: 0.00008221 ====================================================================== Norm of residual vector: 0.00034783 CPU time [min]: 24439.246 Wall time [min]: 4199.698 Iteration 9 CC energy:-19038.70818954 Energy decrease: 0.00000353 ======================================================================