Processor list cu04n193,cu06n191 ARMCI configured for 2 cluster nodes. Network protocol is 'OpenIB Verbs API'. All connections between all procs tested: SUCCESS argument 1 = /mscf/home/d3p852/nwchem-5.1.1/QA/tests/dplot_dft/dplot_dft.nw ============================== echo of input deck ============================== echo start dplot_dft geometry n 0 0 0.53879155 n 0 0 -0.53879155 end basis n library sto-3g end task dft dplot TITLE HOMO LimitXYZ -3.0 3.0 60 -3.0 3.0 60 -3.0 3.0 60 spin total density gaussian output n2density.cube end task dplot ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2010 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 = cu4n193 program = /scratch/nwchem date = Fri Oct 29 11:36:18 2010 compiled = Thu_Oct_28_07:10:53_2010 source = /home/scicons/user/kurt/nwchem-6.0-release-pgf90-final/ nwchem branch = 6.0 input = /mscf/home/d3p852/nwchem-5.1.1/QA/tests/dplot_dft/dplot_dft.nw prefix = dplot_dft. data base = ./dplot_dft.db status = startup nproc = 8 time left = 107964s Memory information ------------------ heap = 104857601 doubles = 800.0 Mbytes stack = 104857601 doubles = 800.0 Mbytes global = 209715200 doubles = 1600.0 Mbytes (distinct from heap & stack) total = 419430402 doubles = 3200.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = . 0 scratch = . NWChem Input Module ------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) ORDER OF PRIMARY AXIS IS BEING SET TO 4 D4H symmetry detected ------ auto-z ------ Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 n 7.0000 0.00000000 0.00000000 0.53879155 2 n 7.0000 0.00000000 0.00000000 -0.53879155 Atomic Mass ----------- n 14.003070 Effective nuclear repulsion energy (a.u.) 24.0628172444 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 Symmetry information -------------------- Group name D4h Group number 28 Group order 16 No. of unique centers 1 Symmetry unique atoms 1 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.07758 XYZ format geometry ------------------- 2 geometry n 0.00000000 0.00000000 0.53879155 n 0.00000000 0.00000000 -0.53879155 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 n | 1 n | 2.03634 | 1.07758 ------------------------------------------------------------------------------ number of included internuclear distances: 1 ============================================================================== library name resolved from: environment library file name is: < /mscf/scicons/apps/nwchem-6.0.oct19//src/basis/libraries/> Basis "ao basis" -> "" (cartesian) ----- n (Nitrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 9.91061690E+01 0.154329 1 S 1.80523120E+01 0.535328 1 S 4.88566020E+00 0.444635 2 S 3.78045590E+00 -0.099967 2 S 8.78496600E-01 0.399513 2 S 2.85714400E-01 0.700115 3 P 3.78045590E+00 0.155916 3 P 8.78496600E-01 0.607684 3 P 2.85714400E-01 0.391957 Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- n sto-3g 3 5 2s1p NWChem DFT Module ----------------- Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 2 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 30 AO basis - number of functions: 10 number of shells: 6 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- Slater Exchange Functional 1.000 local VWN V Correlation Functional 1.000 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. --- ---------- --------- --------- --------- n 0.65 49 5.0 434 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: -107.23242776 Non-variational initial energy ------------------------------ Total energy = -107.692522 1-e energy = -194.898780 2-e energy = 63.143441 HOMO = -0.292719 LUMO = 0.219084 Symmetry analysis of molecular orbitals - initial ------------------------------------------------- Numbering of irreducible representations: 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu Orbital symmetries: 1 a1g 2 a2u 3 a1g 4 a2u 5 eu 6 eu 7 a1g 8 eg 9 eg 10 a2u Time after variat. SCF: 0.6 Time prior to 1st pass: 0.6 #quartets = 1.550D+02 #integrals = 4.010D+02 #direct = 0.0% #cached =100.0% Integral file = ./dplot_dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 169376 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./dplot_dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 2 Max. recs in file = 903273 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 104.70 104701073 Stack Space remaining (MW): 104.86 104857439 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -107.1321690083 -1.31D+02 2.30D-02 8.98D-02 0.7 d= 0,ls=0.0,diis 2 -107.1349102115 -2.74D-03 3.01D-03 1.55D-04 0.7 d= 0,ls=0.0,diis 3 -107.1349344218 -2.42D-05 2.54D-04 1.18D-06 0.7 d= 0,ls=0.0,diis 4 -107.1349346270 -2.05D-07 6.10D-08 7.25D-14 0.7 Total DFT energy = -107.134934627023 One electron energy = -193.242984118910 Coulomb energy = 74.843756992113 Exchange-Corr. energy = -12.798524744655 Nuclear repulsion energy = 24.062817244429 Numeric. integr. density = 14.000000077438 Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.382408D+01 Symmetry=a2u MO Center= 0.0D+00, 0.0D+00, 7.0D-19, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 -0.701066 1 N s 6 0.701066 2 N s Vector 2 Occ=2.000000D+00 E=-1.382380D+01 Symmetry=a1g MO Center= 2.4D-17, -3.0D-18, 2.6D-17, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.701768 1 N s 6 0.701768 2 N s Vector 3 Occ=2.000000D+00 E=-1.058327D+00 Symmetry=a1g MO Center= -6.3D-18, -2.6D-17, -3.5D-18, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.461063 1 N s 7 0.461063 2 N s 5 -0.275973 1 N pz 10 0.275973 2 N pz 6 -0.177458 2 N s 1 -0.177458 1 N s Vector 4 Occ=2.000000D+00 E=-4.183250D-01 Symmetry=a2u MO Center= 9.5D-34, 2.4D-34, 1.9D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.771664 1 N s 7 -0.771664 2 N s 5 0.238387 1 N pz 10 0.238387 2 N pz 1 -0.178185 1 N s 6 0.178185 2 N s Vector 5 Occ=2.000000D+00 E=-3.996932D-01 Symmetry=eu MO Center= 5.7D-17, 2.9D-16, 5.6D-16, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.610158 1 N py 9 0.610158 2 N py Vector 6 Occ=2.000000D+00 E=-3.996932D-01 Symmetry=eu MO Center= -2.2D-17, 4.5D-18, -3.5D-18, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.610158 1 N px 8 0.610158 2 N px Vector 7 Occ=2.000000D+00 E=-2.837795D-01 Symmetry=a1g MO Center= -5.2D-17, -2.6D-16, 1.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 -0.590545 1 N pz 10 0.590545 2 N pz 7 -0.436474 2 N s 2 -0.436474 1 N s Vector 8 Occ=0.000000D+00 E= 1.233395D-02 Symmetry=eg MO Center= -3.6D-19, -1.1D-21, -5.7D-17, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.840090 2 N px 3 0.840090 1 N px Vector 9 Occ=0.000000D+00 E= 1.233395D-02 Symmetry=eg MO Center= -8.9D-21, 2.9D-18, -5.6D-16, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.840090 2 N py 4 -0.840090 1 N py Vector 10 Occ=0.000000D+00 E= 7.530543D-01 Symmetry=a2u MO Center= 3.7D-19, -2.9D-18, 2.8D-16, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 -1.250063 1 N s 7 1.250063 2 N s 5 1.249408 1 N pz 10 1.249408 2 N pz Format used : Gaussian9x Cube center of mass -------------- x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ 29.033037760134 0.000000000000 0.000000000000 0.000000000000 29.033037760134 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 0.000000 2 2 0 0 -6.843287 -3.421644 -3.421644 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -6.843287 -3.421644 -3.421644 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -8.628319 -11.570828 -11.570828 14.513336 Parallel integral file used 8 records with 0 large values Task times cpu: 0.2s wall: 0.3s NWChem Input Module ------------------- trying scf trying dft File vec is ./dplot_dft.movecs Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -5.66918 5.66918 60 Y -5.66918 5.66918 60 Z -5.66918 5.66918 60 Total number of grid points = 226981 1-st set of MOs : ./dplot_dft.movecs Output is written to : n2density.cube Format used : Gaussian9x Cube Type of picture : CHARGE DENSITY Format used : Gaussian9x Cube Spin : TOTAL The density is computed using all orbitals The density is computed on the specified grid Format used : Gaussian9x Cube Format used : Gaussian9x Cube Format used : Gaussian9x Cube Format used : Gaussian9x Cube Format used : Gaussian9x Cube max element 76.57872976653427 Aproximate Charge = 0.00 Task times cpu: 0.5s wall: 0.5s NWChem Input Module ------------------- Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 138 138 2681 289 180 0 0 0 number of processes/call 1.17e+00 1.36e+00 3.26e+00 0.00e+00 0.00e+00 bytes total: 6.42e+05 8.32e+04 9.84e+04 0.00e+00 0.00e+00 0.00e+00 bytes remote: 5.59e+04 1.51e+04 3.87e+04 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 228584 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 24 50 current total bytes 0 0 maximum total bytes 1252224 22509848 maximum total K-bytes 1253 22510 maximum total M-bytes 2 23 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. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, V. Tipparaju, M. Krishnan, 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, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. Total times cpu: 0.7s wall: 2.4s