********************************************************************** 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 ************************ 2017-05-03 10:20:09 ************************* Executing minp... Reading input from MINP... Input file: # TITLE basis=Hellmann8Z uncontract=off calc=FCI diag=olsen mem=480GB core=corr cctol=9 ccmaxit=999 scfmaxit=9999 scftype=RHF scfiguess=restart rest=2 mult=1 geom He He 1 R R=5.6 unit=bohr Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 basis=hellmann8z 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=fci 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=olsen 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=480gb molden=on mulmet=0 mult=1 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=2 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=rhf scftol=9 spairtol=1e-4 symm= talg=occ temp=298.15 test=off tprint=off uncontract=off unit=bohr verbosity=2 wpairtol=0.100000000E-05 ************************ 2017-05-03 10:20:10 ************************* Executing integ... Allocation of 480.0 Gbytes of memory... Number of atoms: 2 Charge: 0 Number of electrons: 4 Number of core electrons: 0 Spin multiplicity: 1 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 He 0.00000000 0.00000000 0.00000000 4.002603 2 2 He 5.60000000 0.00000000 0.00000000 4.002603 2 This molecule is linear. Rotational constants [cm-1]: 0.959192183377 Point group: Dxh Computational point group: D2h Cartesian coordinates in standard orientation [bohr] 1 He 0.00000000 0.00000000 -2.80000000 2 He 0.00000000 0.00000000 2.80000000 Nuclear repulsion energy [au]: 0.714285714286 Basis set information: Maximum angular momentum: i Maximum number of contracted Gaussians: 10 Maximum number of primitive Gaussians: 16 Spherical harmonic GTOs are used. Conventional basis set: 1 He hellmann8z [ 16s 9p 8d 7f 6g 5h 4i | 10s 9p 8d 7f 6g 5h 4i ] 2 He hellmann8z [ 16s 9p 8d 7f 6g 5h 4i | 10s 9p 8d 7f 6g 5h 4i ] Total number of basis functions: 574 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 98 B1g 49 B2g 70 B3g 70 Au 49 B1u 98 B2u 70 B3u 70 Calculation of overlap integrals... CPU time [min]: 0.056 Wall time [min]: 0.031 Calculation of kinetic energy integrals... CPU time [min]: 0.082 Wall time [min]: 0.032 Calculation of nuclear attraction integrals... CPU time [min]: 0.103 Wall time [min]: 0.033 Calculation of prescreening integrals... CPU time [min]: 11.909 Wall time [min]: 0.834 Calculation of two-electron integrals... 1% done. 16% done. 27% done. 44% done. 68% done. 100% done. CPU time [min]: 567.783 Wall time [min]: 28.100 ************************ 2017-05-03 10:48:26 ************************* Executing scf... Allocation of 480.0 Gbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.156 Wall time [min]: 0.021 ALPHA OCC: 1 0 0 0 0 1 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 1 IS -5.7233304559119480 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.755 Wall time [min]: 0.376 ALPHA OCC: 1 0 0 0 0 1 0 0 BETA OCC: 1 0 0 0 0 1 0 0 ***HARTREE-FOCK ENERGY IN STEP 2 IS -5.7233304559210998 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! Ag B1g B2g B3g Au B1u B2u B3u FINAL ALPHA OCC: 1 0 0 0 0 1 0 0 FINAL BETA OCC: 1 0 0 0 0 1 0 0 ***FINAL HARTREE-FOCK ENERGY: -5.7233304559210998 [AU] RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2017-05-03 10:49:12 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation Wed May 3 10:49:12 EDT 2017 Allocated memory: 491520 Mb RHF calculation! integral transforamtion: AOs ------ MOs # of basis functions, # of int. blocks 574 2 50 % 100 % second part 50 % 100 % integral transformation is completed! CPU and WC time 66333.81 39948.91 AOs -> MOs Integrals are written to fort.55 Thu May 4 05:54:04 EDT 2017 ovirt terminated normally ************************ 2017-05-04 07:08:06 ************************* Executing goldstone... Generation of CI equations in terms of H and C... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 8 Number of diagrams in T^2 equations: 12 Number of diagrams in T^3 equations: 11 Number of diagrams in T^4 equations: 8 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Number of floating-point operations per iteration step: 2.3114E+15 Probable CPU time per iteration step (hours): 23113.63 Required memory (Mbytes): ********* Number of intermediates: 50 Number of intermediates to be stored: 11 Length of intermediate file (Mbytes): 206689.3 ************************ 2017-05-04 07:08:08 ************************* Executing xmrcc... ********************************************************************** CI( 4 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 1148 Number of alpha electrons: 2 Number of beta electrons: 2 Spin multiplicity: 1 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-09 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 388 Number of 2 -fold excitations: 216100 Number of 3 -fold excitations: 47119144 Number of 4 -fold excitations: 3338322748 Total number of configurations: 3385658381 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 155361.7 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 840873.5454 1515889.3257 Integer: 36.0471 Total: 840909.5925 1515925.3728 ************************ 2017-05-04 07:08:10 ************************* Executing goldstone... Generation of MRCI equations in terms of H and C... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 8 Number of diagrams in T^2 equations: 12 Number of diagrams in T^3 equations: 11 Number of diagrams in T^4 equations: 8 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 16 Number of restricted diagrams in T^2 equations: 40 Number of restricted diagrams in T^3 equations: 58 Number of restricted diagrams in T^4 equations: 61 Optimizing intermediate calculation... Number of floating-point operations per iteration step: 5.9218E+14 Probable CPU time per iteration step (hours): 5921.79 Required memory (Mbytes): ********* Number of intermediates: 215 Number of intermediates to be stored: 40 Length of intermediate file (Mbytes): 206689.3 ************************ 2017-05-04 07:08:15 ************************* Executing xmrcc... ********************************************************************** MRCI( 4 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 1148 Number of alpha electrons: 2 Number of beta electrons: 2 Number of active particles: 572 Number of active holes: 0 Spin multiplicity: 1 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-09 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 388 Number of 2 -fold excitations: 216100 Number of 3 -fold excitations: 47119144 Number of 4 -fold excitations: 3338322748 Total number of configurations: 3385658381 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 310195.2 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 191725.5652 1000757.6762 Integer: 40.3467 Total: 191765.9119 1000798.0229 ************************ 2017-05-04 07:49:18 ************************* Executing goldstone... Generation of MRCI equations in terms of H and C... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 7 Number of diagrams in T^2 equations: 8 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 14 Number of restricted diagrams in T^2 equations: 27 Optimizing intermediate calculation... Number of floating-point operations per iteration step: 5.3799E+09 Probable CPU time per iteration step (hours): 0.05 Required memory (Mbytes): ********* Number of intermediates: 81 Number of intermediates to be stored: 40 Length of intermediate file (Mbytes): 206689.3 ************************ 2017-05-04 07:49:20 ************************* Executing xmrcc... ********************************************************************** MRCI( 2 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 1148 Number of alpha electrons: 2 Number of beta electrons: 2 Number of active particles: 572 Number of active holes: 0 Spin multiplicity: 1 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-09 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 388 Number of 2 -fold excitations: 216100 Total number of configurations: 216489 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 310195.2 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 6405.5336 828218.3365 Integer: 36.8945 Total: 6442.4282 828255.2310 ************************ 2017-05-04 07:49:22 ************************* Executing mrcc... ********************************************************************** CISD calculation OpenMP parallel version is running. Number of CPUs: 28 Allocation of******* Mbytes of memory... Number of spinorbitals:1148 Number of alpha electrons: 2 Number of beta electrons: 2 Number of active particles: 572 Number of active holes: 0 Spin multiplicity: 1 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-09 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 388 Number of 2-fold excitations: 216100 Total number of determinants: 216489 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 310195.2 Reading integral list from unit 55... Warning! Executing out-of-core algorithm! Reading integral list: cycle 1 of 2 Sorting integrals... Reading integral list: cycle 2 of 2 Sorting integrals... Energy of reference determinant [au]: -5.723330455921 Calculation of diagonal elements of Hamiltonian... Starting CI iteration for root 1 ... ====================================================================== Norm of residual vector: ************** Convergence: 1.00000000 CPU time [min]: 288.881 Wall time [min]: 628.929 Iteration 1 CI energy:*************** Energy decrease:************* ====================================================================== Norm of residual vector: ************** Convergence: 0.69950770 CPU time [min]: 331.564 Wall time [min]: 751.438 Iteration 2 CI energy:*************** Energy decrease:************* ====================================================================== Norm of residual vector: ************** Convergence: 0.38466046 CPU time [min]: 374.103 Wall time [min]: 880.781 Iteration 3 CI energy:*************** Energy decrease:************* ====================================================================== Norm of residual vector: ************** Convergence: 0.12779726 CPU time [min]: 416.946 Wall time [min]: 1176.279 Iteration 4 CI energy:*************** Energy decrease:************* ====================================================================== Norm of residual vector: ************** Convergence: 0.06468849 CPU time [min]: 460.248 Wall time [min]: 1349.530 Iteration 5 CI energy:*************** Energy decrease:************* ====================================================================== Norm of residual vector: 54276.26335167 Convergence: 0.02523824 CPU time [min]: 503.114 Wall time [min]: 1557.263 Iteration 6 CI energy:*************** Energy decrease:3457.22806026 ====================================================================== --- SharcNET Job Epilogue --- Job ended with signal 1. jobid: 1377525 resid: 2868200 exit status: 129 allocated time: 178206 user time: 72453.2 system time: 54417.2 peak rss=534698545152; peak vsz=544720826368 (bytes) atime=178206; utime=72453.2; stime=54417.2; exit=129