argument 1 = ne.nw ============================== echo of input deck ============================== start ne echo geometry noprint ne 0 0 0 end basis noprint * library 6-31g end dft decomp xc pbe0 noprint "final vectors analysis" multipole end task dft ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.3 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2013 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = we22708 program = ../bin/LINUX64/nwchem date = Wed Jul 24 10:45:21 2013 compiled = Tue_Jul_23_15:00:10_2013 source = /home/edo/nwchem nwchem branch = Development nwchem revision = 21047 ga revision = 10286 input = ne.nw prefix = ne. data base = ./ne.db status = startup nproc = 1 time left = -1s Memory information ------------------ heap = 13107201 doubles = 100.0 Mbytes stack = 13107201 doubles = 100.0 Mbytes global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) total = 52428802 doubles = 400.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = . 0 scratch = . NWChem Input Module ------------------- NWChem DFT Module ----------------- Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 1 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 30 AO basis - number of functions: 9 number of shells: 5 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- ne 0.50 49 3.0 434 Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 30 iters 30 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -128.47387688 Non-variational initial energy ------------------------------ Total energy = -128.473877 1-e energy = -182.622844 2-e energy = 54.148967 HOMO = -0.830771 LUMO = 1.755799 Time after variat. SCF: 0.2 Time prior to 1st pass: 0.2 #quartets = 1.200D+02 #integrals = 2.640D+02 #direct = 0.0% #cached =100.0% Integral file = ./ne.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 29172 No. of bits per label = 8 No. of bits per value = 64 Grid_pts file = ./ne.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 9 Max. recs in file = 155575 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 12.86 12864479 Stack Space remaining (MW): 13.11 13107051 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -128.7894818155 -1.29D+02 3.17D-03 2.80D-02 0.3 d= 0,ls=0.0,diis 2 -128.7898499011 -3.68D-04 4.14D-04 4.09D-05 0.3 d= 0,ls=0.0,diis 3 -128.7898510658 -1.16D-06 1.90D-04 3.12D-05 0.3 d= 0,ls=0.0,diis 4 -128.7898529347 -1.87D-06 5.46D-06 1.22D-08 0.4 d= 0,ls=0.0,diis 5 -128.7898529358 -1.03D-09 2.26D-10 4.94D-17 0.4 Total DFT energy = -128.789852935760 One electron energy = -182.608961252217 Coulomb energy = 66.256653471234 Exchange energy = -12.084450269192 Correlation energy = -0.353094885586 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 9.999999341027 Total iterative time = 0.1s Parallel integral file used 1 records with 0 large values Task times cpu: 0.2s wall: 0.2s Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 97 97 435 147 234 0 0 97 number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 bytes total: 2.32e+05 5.17e+04 1.52e+05 0.00e+00 0.00e+00 7.76e+02 bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 23328 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 0 0 maximum number of blocks 23 47 current total bytes 0 0 maximum total bytes 1941408 22509744 maximum total K-bytes 1942 22510 maximum total M-bytes 2 23 NWChem Input Module ------------------- CITATION -------- Please cite the following reference when publishing results obtained with NWChem: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 AUTHORS & CONTRIBUTORS ---------------------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. Total times cpu: 0.2s wall: 0.2s