********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Zoltan Rolik, Jozsef Csontos, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Gyula Samu, Klara Petrov, Mate Farkas, Peter Nagy, David Mester, 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 ************************ 2016-11-19 22:15:50 ************************* Executing minp... Reading input from MINP... Input file: # TITLE basis=aug-cc-pCV7Zi uncontract=off calc=CCSDT mem=119GB core=corr cctol=9 ccmaxit=999 scfmaxit=9999 scftype=ROHF scfiguess=restart mult=3 geom Li Li 1 R R=4.1700 unit=angstroms Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 basis=aug-cc-pcv7zi basopt=off bpcompo=0.985 bpcompv=0.98 bpdfo=0.985 bpocc=0.985 bppdo=0.985 bppdv=0.98 bpedo=0.985 bpedv=0.98 calc=ccsdt ccmaxit=999 ccprog=mrcc cctol=9 charge=0 cialg=disk ciguess=off cmpgrp=auto core=corr corembed=off dboc=off dendec=cholesky dens=0 dfalg=invsqrt dfbasis_cor=none dfbasis_scf=none dfintran=ovirt dft=off diag=david domrad=10.d0 drpaalg=fit ecp=auto edisp=off embed=off epert=none eps=0.975 excrad=0.d0 excrad_fin=0.000000000D+00 freq=off gauss=spher geom=zmat gopt=off ghost=none gtol=7 grtol=10 hamilton=dc iface=none intalg=auto itol=13 lcorthr=loose lccrest=off lmp2dens=on lnoepso=3e-5 lnoepsv=1e-6 localcc=off locintrf=disk maxact=off maxex=0 bfbasis=none mem=119gb molden=on mulmet=0 mult=3 nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe naftyp= nchol=auto ndeps=1e-3 nstate=1 nsing=0 ntrip=0 occ= optalg= optmaxit=50 optetol=1e-6 optgtol=1e-4 optstol=1e-3 orblocc=off orbloco=off orblocv=off osveps=1e-3 ovirt=off ovosnorb=80.0 ptfreq=0.0 popul=off pressure=100000 qmmm=off refdet=none rest=0 rgrid=log3 rohftype=standard scspe=1.d0 scsps=1.2d0 scspt=0.33333333333333 scfalg=auto scfdamp=off scfdiis=on scfdiis_end=9999 scfdiis_start=1 scfdiis_step=1 scfdtol=13 scfext=10 scfiguess=restart scflshift=off scfmaxit=9999 scftype=rohf scftol=9 spairtol=1e-4 symm= talg=occ temp=298.15 test=off tprint=off uncontract=off unit=angs verbosity=2 wpairtol=0.100000000E-05 ************************ 2016-11-19 22:15:50 ************************* Executing integ... Allocation of 119.0 Gbytes of memory... Number of atoms: 2 Charge: 0 Number of electrons: 6 Number of core electrons: 4 Spin multiplicity: 3 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 Li 0.00000000 0.00000000 0.00000000 7.016003 3 2 Li 7.88015794 0.00000000 0.00000000 7.016003 3 This molecule is linear. Rotational constants [cm-1]: 0.276353275904 Point group: Dxh Computational point group: D2h Cartesian coordinates in standard orientation [bohr] 1 Li 0.00000000 0.00000000 -3.94007897 2 Li 0.00000000 0.00000000 3.94007897 Nuclear repulsion energy [au]: 1.142109087777 Basis set information: Maximum angular momentum: i Maximum number of contracted Gaussians: 15 Maximum number of primitive Gaussians: 25 Spherical harmonic GTOs are used. Conventional basis set: 1 Li aug-cc-pcv7zi [ 25s 17p 12d 10f 8g 6h 4i | 15s 14p 12d 10f 8g 6h 4i ] 2 Li aug-cc-pcv7zi [ 25s 17p 12d 10f 8g 6h 4i | 15s 14p 12d 10f 8g 6h 4i ] Total number of basis functions: 754 Old basis set for SCF restart 1 Li aug-cc-pcv5z [ 19s 13p 8d 6f 4g 2h | 11s 10p 8d 6f 4g 2h ] 2 Li aug-cc-pcv5z [ 19s 13p 8d 6f 4g 2h | 11s 10p 8d 6f 4g 2h ] Total number of basis functions: 362 Character table for point group D2h: E C2z C2y C2x i Qxy Qxz Qyz Ag 1 1 1 1 1 1 1 1 B1g 1 1 -1 -1 1 1 -1 -1 B2g 1 -1 1 -1 1 -1 1 -1 B3g 1 -1 -1 1 1 -1 -1 1 Au 1 1 1 1 -1 -1 -1 -1 B1u 1 1 -1 -1 -1 -1 1 1 B2u 1 -1 1 -1 -1 1 -1 1 B3u 1 -1 -1 1 -1 1 1 -1 Number of basis functions per irrep: Ag 131 B1g 62 B2g 92 B3g 92 Au 62 B1u 131 B2u 92 B3u 92 Calculation of overlap integrals... CPU time [min]: 0.034 Wall time [min]: 0.033 Calculation of kinetic energy integrals... CPU time [min]: 0.047 Wall time [min]: 0.034 Calculation of nuclear attraction integrals... CPU time [min]: 0.068 Wall time [min]: 0.035 Calculation of overlap integrals... CPU time [min]: 0.320 Wall time [min]: 0.046 Calculation of prescreening integrals... CPU time [min]: 16.138 Wall time [min]: 2.255 Calculation of two-electron integrals... 1% done. 18% done. 31% done. 51% done. 75% done. 100% done. CPU time [min]: 847.222 Wall time [min]: 92.767 ************************ 2016-11-19 23:48:37 ************************* Executing scf... Allocation of 119.0 Gbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.156 Wall time [min]: 0.020 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 1 IS -10.8602584908625168 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 1.701 Wall time [min]: 1.670 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 2 IS -14.7833831468023522 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 3.185 Wall time [min]: 2.988 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 3 IS -14.8552396781767335 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 4.727 Wall time [min]: 4.305 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 4 IS -14.8628951634118209 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 6.266 Wall time [min]: 5.621 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 5 IS -14.8638178435252577 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 7.741 Wall time [min]: 6.938 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 6 IS -14.8640017273664551 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 9.232 Wall time [min]: 8.254 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 7 IS -14.8640201558232103 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 10.740 Wall time [min]: 9.571 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 8 IS -14.8640205766943136 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 12.247 Wall time [min]: 10.888 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 9 IS -14.8640206921609632 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 13.762 Wall time [min]: 12.205 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 10 IS -14.8640206975763540 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 15.332 Wall time [min]: 13.526 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 11 IS -14.8640206977109184 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 16.858 Wall time [min]: 14.844 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 12 IS -14.8640206977192175 [AU] ====================================================================== ITERATION STEP 13 CPU time [min]: 18.365 Wall time [min]: 16.161 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 13 IS -14.8640206977192513 [AU] ====================================================================== ITERATION STEP 14 CPU time [min]: 19.874 Wall time [min]: 17.479 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 14 IS -14.8640206977195994 [AU] ====================================================================== ITERATION STEP 15 CPU time [min]: 21.362 Wall time [min]: 18.795 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 15 IS -14.8640206977193827 [AU] ====================================================================== ITERATION STEP 16 CPU time [min]: 22.858 Wall time [min]: 20.112 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 16 IS -14.8640206977192211 [AU] ====================================================================== ITERATION STEP 17 CPU time [min]: 24.395 Wall time [min]: 21.436 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 17 IS -14.8640206977195692 [AU] ====================================================================== ITERATION STEP 18 CPU time [min]: 26.013 Wall time [min]: 22.763 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 18 IS -14.8640206977196225 [AU] ====================================================================== ITERATION STEP 19 CPU time [min]: 27.592 Wall time [min]: 24.087 ALPHA OCC: 2 0 0 0 0 2 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 19 IS -14.8640206977195994 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! Ag B1g B2g B3g Au B1u B2u B3u FINAL ALPHA OCC: 2 0 0 0 0 2 0 0 FINAL BETA OCC: 1 0 0 0 0 1 0 0 ***FINAL HARTREE-FOCK ENERGY: -14.8640206977195994 [AU] RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2016-11-20 00:14:05 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation Sun Nov 20 00:14:06 EST 2016 Allocated memory: 121856 Mb RHF calculation! integral transforamtion: AOs ------ MOs # of basis functions, # of int. blocks 754 22 4 % 9 % 13 % 18 % 22 % 27 % 31 % 36 % 40 % 45 % 50 % 54 % 59 % 63 % 68 % 72 % 77 % 81 % 86 % 90 % 95 % 100 % second part 4 % 9 % 13 % 18 % 22 % 27 % 31 % 36 % 40 % 45 % 50 % 54 % 59 % 63 % 68 % 72 % 77 % 81 % 86 % 90 % 95 % 100 % integral transformation is completed! CPU and WC time 164708.06 398556.94 AOs -> MOs Integrals are written to fort.55 Fri Nov 25 15:12:40 EST 2016 ovirt terminated normally ************************ 2016-11-25 15:12:42 ************************* 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: 3.1430E+14 Probable CPU time per iteration step (hours): 3142.96 Required memory (Mbytes): ********* Number of intermediates: 69 Number of intermediates to be stored: 30 Length of intermediate file (Mbytes): 620575.2 ************************ 2016-11-25 15:12:45 ************************* Executing xmrcc... ********************************************************************** CC( 3 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 1508 Number of alpha electrons: 4 Number of beta electrons: 2 Spin multiplicity: 2 z-component of spin: 1.0 Spatial symmetry: 6 Convergence criterion: 1.0E-09 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 776 Number of 2 -fold excitations: 862072 Number of 3 -fold excitations: 462772656 Total number of configurations: 463635505 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 466696.9 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 365105.4095 2522127.8142 Integer: 17247.6362 Total: 382353.0457 2539375.4504 ************************ 2016-11-25 15:23:39 ************************* 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: 37 Number of diagrams in T^3 equations: 47 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 30 Number of restricted diagrams in T^2 equations: 126 Number of restricted diagrams in T^3 equations: 274 Optimizing intermediate calculation... Number of floating-point operations per iteration step: 8.0523E+13 Probable CPU time per iteration step (hours): 805.23 Required memory (Mbytes): ********* Number of intermediates: 208 Number of intermediates to be stored: 97 Length of intermediate file (Mbytes): 624480.5 ************************ 2016-11-25 15:23:44 ************************* Executing xmrcc... ********************************************************************** MRCC( 3 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 1508 Number of alpha electrons: 4 Number of beta electrons: 2 Number of active particles: 752 Number of active holes: 0 Spin multiplicity: 2 z-component of spin: 1.0 Spatial symmetry: 6 Convergence criterion: 1.0E-09 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 776 Number of 2 -fold excitations: 862072 Number of 3 -fold excitations: 462772656 Total number of configurations: 463635505 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 937787.4 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 34417.4631 2479994.9045 Integer: 17284.4525 Total: 51701.9157 2497279.3570 ************************ 2016-11-26 06:22:42 ************************* Executing mrcc... ********************************************************************** CCSDT calculation OpenMP parallel version is running. Number of CPUs: 24 Allocation of******* Mbytes of memory... Number of spinorbitals:1508 Number of alpha electrons: 4 Number of beta electrons: 2 Number of active particles: 752 Number of active holes: 0 Spin multiplicity: 2 z-component of spin: 1.0 Spatial symmetry: 6 Convergence criterion: 1.0E-09 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 776 Number of 2-fold excitations: 862072 Number of 3-fold excitations: 462772656 Total number of determinants: 463635505 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 937787.4 Reading integral list from unit 55... Warning! Executing out-of-core algorithm! Reading integral list: cycle 1 of 25 Sorting integrals... Reading integral list: cycle 2 of 25 Sorting integrals... Reading integral list: cycle 3 of 25 Sorting integrals... Reading integral list: cycle 4 of 25 Sorting integrals... Reading integral list: cycle 5 of 25 Sorting integrals... Reading integral list: cycle 6 of 25 Sorting integrals... Reading integral list: cycle 7 of 25 Sorting integrals... Reading integral list: cycle 8 of 25 Sorting integrals... Reading integral list: cycle 9 of 25 Sorting integrals... Reading integral list: cycle 10 of 25 Sorting integrals... Reading integral list: cycle 11 of 25 Sorting integrals... Reading integral list: cycle 12 of 25 Sorting integrals... Reading integral list: cycle 13 of 25 Sorting integrals... Reading integral list: cycle 14 of 25 Sorting integrals... Reading integral list: cycle 15 of 25 Sorting integrals... Reading integral list: cycle 16 of 25 Sorting integrals... Reading integral list: cycle 17 of 25 Sorting integrals... Reading integral list: cycle 18 of 25 Sorting integrals... Reading integral list: cycle 19 of 25 Sorting integrals... Reading integral list: cycle 20 of 25 Sorting integrals... Reading integral list: cycle 21 of 25 Sorting integrals... Reading integral list: cycle 22 of 25 Sorting integrals... Reading integral list: cycle 23 of 25 Sorting integrals... Reading integral list: cycle 24 of 25 Sorting integrals... Reading integral list: cycle 25 of 25 Sorting integrals... Energy of reference determinant [au]: -14.864020697720 Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 1.55476817 CPU time [min]: 11744.982 Wall time [min]: 16454.038 Iteration 1 CC energy: -14.94846360 Energy decrease: 0.08444291 ====================================================================== Norm of residual vector: ************** CPU time [min]: 16958.659 Wall time [min]: 19548.678 Iteration 2 CC energy: -14.94846360 Energy decrease: 3.2570E-11 ====================================================================== Norm of residual vector: ************** CPU time [min]: 21950.593 Wall time [min]: 22440.286 Iteration 3 CC energy: -14.94845704 Energy decrease: 0.00000657 ====================================================================== Norm of residual vector: ************** CPU time [min]: 27134.785 Wall time [min]: 25527.698 Iteration 4 CC energy: -14.94845704 Energy decrease: 1.5291E-10 ====================================================================== Norm of residual vector: ************** CPU time [min]: 32291.304 Wall time [min]: 28522.051 Iteration 5 CC energy: -14.94845667 Energy decrease: 0.00000036 ====================================================================== Norm of residual vector: ************** CPU time [min]: 37450.524 Wall time [min]: 31558.540 Iteration 6 CC energy: -14.94845667 Energy decrease: 2.4869E-10 ====================================================================== Norm of residual vector: ************** CPU time [min]: 42503.440 Wall time [min]: 34539.371 Iteration 7 CC energy: -14.94845650 Energy decrease: 0.00000018 ====================================================================== Norm of residual vector: ************** CPU time [min]: 47748.013 Wall time [min]: 37352.916 Iteration 8 CC energy: -14.94845650 Energy decrease: 2.2869E-10 ====================================================================== Norm of residual vector: ************** CPU time [min]: 52908.460 Wall time [min]: 39575.116 Iteration 9 CC energy: -14.94845619 Energy decrease: 0.00000030 ====================================================================== Norm of residual vector: 87050.60431487 CPU time [min]: 58015.586 Wall time [min]: 41770.887 Iteration 10 CC energy: -14.94845619 Energy decrease: 8.9738E-10 ====================================================================== Norm of residual vector: 86668.20507215 CPU time [min]: 63418.226 Wall time [min]: 43945.911 Iteration 11 CC energy: -14.94845552 Energy decrease: 0.00000067 ====================================================================== Norm of residual vector: ************** CPU time [min]: 68579.536 Wall time [min]: 46601.157 Iteration 12 CC energy: -14.94845552 Energy decrease: 1.6330E-09 ====================================================================== Norm of residual vector: ************** CPU time [min]: 73909.664 Wall time [min]: 49879.092 Iteration 13 CC energy: -14.94845546 Energy decrease: 0.00000006 ====================================================================== Norm of residual vector: 97307.33417801 CPU time [min]: 79196.076 Wall time [min]: 52501.733 Iteration 14 CC energy: -14.94845546 Energy decrease: 3.0933E-09 ====================================================================== Norm of residual vector: 99607.18224018 CPU time [min]: 84126.926 Wall time [min]: 55213.414 Iteration 15 CC energy: -14.94845543 Energy decrease: 0.00000004 ====================================================================== Norm of residual vector: 70994.90078519 CPU time [min]: 89056.669 Wall time [min]: 57602.963 Iteration 16 CC energy: -14.94845543 Energy decrease: 1.5168E-09 ====================================================================== Norm of residual vector: 83191.27990282 CPU time [min]: 94034.861 Wall time [min]: 60022.268 Iteration 17 CC energy: -14.94845542 Energy decrease: 4.2783E-09 ====================================================================== Norm of residual vector: 81790.32291678 CPU time [min]: 99094.188 Wall time [min]: 62592.982 Iteration 18 CC energy: -14.94845542 Energy decrease: 1.5381E-09 ====================================================================== Norm of residual vector: ************** CPU time [min]:104294.514 Wall time [min]: 65925.191 Iteration 19 CC energy: -14.94845542 Energy decrease: 3.6731E-09 ====================================================================== Norm of residual vector: ************** CPU time [min]:109323.366 Wall time [min]: 68830.456 Iteration 20 CC energy: -14.94845542 Energy decrease: 1.3663E-09 ====================================================================== Norm of residual vector: 65744.03265718 CPU time [min]:114348.255 Wall time [min]: 71856.562 Iteration 21 CC energy: -14.94845529 Energy decrease: 0.00000013 ====================================================================== Norm of residual vector: 97014.85412466 CPU time [min]:119240.147 Wall time [min]: 73810.148 Iteration 22 CC energy: -14.94845529 Energy decrease: 5.3597E-10 ====================================================================== Norm of residual vector: 96175.05386016 CPU time [min]:124278.019 Wall time [min]: 76233.819 Iteration 23 CC energy: -14.94845501 Energy decrease: 0.00000027 ====================================================================== Norm of residual vector: ************** CPU time [min]:129276.990 Wall time [min]: 78561.681 Iteration 24 CC energy: -14.94845501 Energy decrease: 1.4071E-10 ====================================================================== Norm of residual vector: ************** CPU time [min]:134179.906 Wall time [min]: 80825.188 Iteration 25 CC energy: -14.94845470 Energy decrease: 0.00000032 ====================================================================== Norm of residual vector: ************** CPU time [min]:139139.901 Wall time [min]: 83033.666 Iteration 26 CC energy: -14.94845470 Energy decrease: 7.0506E-10 ====================================================================== Norm of residual vector: ************** CPU time [min]:143993.938 Wall time [min]: 85247.407 Iteration 27 CC energy: -14.94845443 Energy decrease: 0.00000027 ====================================================================== Norm of residual vector: ************** CPU time [min]:148889.545 Wall time [min]: 87430.475 Iteration 28 CC energy: -14.94845443 Energy decrease: 8.5232E-10 ====================================================================== Norm of residual vector: ************** CPU time [min]:153840.015 Wall time [min]: 89827.819 Iteration 29 CC energy: -14.94845429 Energy decrease: 0.00000014 ====================================================================== Norm of residual vector: ************** CPU time [min]:158731.556 Wall time [min]: 92337.862 Iteration 30 CC energy: -14.94845429 Energy decrease: 4.5347E-10 ====================================================================== Norm of residual vector: ************** CPU time [min]:163638.615 Wall time [min]: 94852.687 Iteration 31 CC energy: -14.94845423 Energy decrease: 0.00000006 ====================================================================== Norm of residual vector: ************** CPU time [min]:168477.515 Wall time [min]: 97335.012 Iteration 32 CC energy: -14.94845423 Energy decrease: 1.3465E-10 ====================================================================== Norm of residual vector: ************** CPU time [min]:173571.634 Wall time [min]:100031.103 Iteration 33 CC energy: -14.94845386 Energy decrease: 0.00000037 ====================================================================== Norm of residual vector: ************** CPU time [min]:178581.709 Wall time [min]:102685.501 Iteration 34 CC energy: -14.94845382 Energy decrease: 0.00000004 ====================================================================== Norm of residual vector: ************** CPU time [min]:183554.924 Wall time [min]:105405.216 Iteration 35 CC energy: -14.94845332 Energy decrease: 0.00000050 ====================================================================== Norm of residual vector: ************** CPU time [min]:188673.157 Wall time [min]:108175.186 Iteration 36 CC energy: -14.94845329 Energy decrease: 0.00000002 ====================================================================== --- SharcNET Job Epilogue --- Job ended with signal 1. jobid: 1249524 resid: 2738608 exit status: 129 allocated time: 7178510 user time: 178221 system time: 105971 peak rss=132659449856; peak vsz=207637082112 (bytes) atime=7178510; utime=178221; stime=105971; exit=129