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All connections between all procs tested: SUCCESS
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argument 1 = he_TSHG_FFFT.nw
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============================== echo of input deck ==============================
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================================================================================
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Northwest Computational Chemistry Package (NWChem) 6.1
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------------------------------------------------------
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Environmental Molecular Sciences Laboratory
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Pacific Northwest National Laboratory
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Copyright (c) 1994-2010
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Pacific Northwest National Laboratory
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Battelle Memorial Institute
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NWChem is an open-source computational chemistry package
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distributed under the terms of the
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Educational Community License (ECL) 2.0
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A copy of the license is included with this distribution
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in the LICENSE.TXT file
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This software and its documentation were developed at the
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EMSL at Pacific Northwest National Laboratory, a multiprogram
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national laboratory, operated for the U.S. Department of Energy
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by Battelle under Contract Number DE-AC05-76RL01830. Support
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for this work was provided by the Department of Energy Office
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of Biological and Environmental Research, Office of Basic
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Energy Sciences, and the Office of Advanced Scientific Computing.
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program = ../../../bin/LINUX64/nwchem
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date = Tue Feb 14 15:40:20 2012
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compiled = Tue_Feb_14_15:40:14_2012
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source = /home/d3y133/nwchem-dev/nwchem-trunk
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nwchem branch = Development
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input = he_TSHG_FFFT.nw
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data base = ./he_dat.db
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heap = 13107201 doubles = 100.0 Mbytes
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stack = 13107201 doubles = 100.0 Mbytes
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global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack)
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total = 78643202 doubles = 600.0 Mbytes
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Scaling coordinates for geometry "geometry" by 1.889725989
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(inverse scale = 0.529177249)
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Geometry "geometry" -> ""
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-------------------------
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Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
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---- ---------------- ---------- -------------- -------------- --------------
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1 he 2.0000 0.00000000 0.00000000 0.00000000
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Effective nuclear repulsion energy (a.u.) 0.0000000000
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Nuclear Dipole moment (a.u.)
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----------------------------
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---------------- ---------------- ----------------
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0.0000000000 0.0000000000 0.0000000000
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he 0.00000000 0.00000000 0.00000000
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Summary of "ao basis" -> "" (cartesian)
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------------------------------------------------------------------------------
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Tag Description Shells Functions and Types
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---------------- ------------------------------ ------ ---------------------
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* cc-pVDZ on all atoms
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Basis "ao basis" -> "ao basis" (cartesian)
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Exponent Coefficients
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-------------- ---------------------------------------------------------
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1 S 3.83600000E+01 0.023809
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1 S 5.77000000E+00 0.154891
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1 S 1.24000000E+00 0.469987
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2 S 2.97600000E-01 1.000000
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3 P 1.27500000E+00 1.000000
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Summary of "ao basis" -> "ao basis" (cartesian)
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------------------------------------------------------------------------------
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Tag Description Shells Functions and Types
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---------------- ------------------------------ ------ ---------------------
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ao basis = "ao basis"
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input vectors = atomic
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output vectors = ./he_dat.movecs
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Summary of "ao basis" -> "ao basis" (cartesian)
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------------------------------------------------------------------------------
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Tag Description Shells Functions and Types
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---------------- ------------------------------ ------ ---------------------
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Forming initial guess at 0.0s
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Superposition of Atomic Density Guess
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-------------------------------------
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Sum of atomic energies: -2.85516045
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Non-variational initial energy
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------------------------------
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Total energy = -2.855160
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1-e energy = -3.882025
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2-e energy = 1.026865
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Starting SCF solution at 0.0s
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----------------------------------------------
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Quadratically convergent ROHF
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Convergence threshold : 1.000E-04
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Maximum no. of iterations : 30
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Final Fock-matrix accuracy: 1.000E-07
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----------------------------------------------
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#quartets = 2.100D+01 #integrals = 4.500D+01 #direct = 0.0% #cached =100.0%
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Integral file = ./he_dat.aoints.0
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Record size in doubles = 65536 No. of integs per rec = 43688
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Max. records in memory = 2 Max. records in file = 12281
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No. of bits per label = 8 No. of bits per value = 64
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iter energy gnorm gmax time
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----- ------------------- --------- --------- --------
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1 -2.8551604773 4.95D-08 4.95D-08 0.0
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Total SCF energy = -2.855160477254
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One-electron energy = -3.882025095285
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Two-electron energy = 1.026864618031
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Nuclear repulsion energy = 0.000000000000
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Time for solution = 0.0s
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ROHF Final Molecular Orbital Analysis
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-------------------------------------
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Vector 1 Occ=2.000000D+00 E=-9.141479D-01
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MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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1 0.592616 1 He s 2 0.513027 1 He s
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Vector 2 Occ=0.000000D+00 E= 1.397442D+00
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MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.3D-01
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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2 1.187231 1 He s 1 -1.149573 1 He s
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Vector 3 Occ=0.000000D+00 E= 2.524372D+00
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MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.7D-01
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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Vector 4 Occ=0.000000D+00 E= 2.524372D+00
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MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.7D-01
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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Vector 5 Occ=0.000000D+00 E= 2.524372D+00
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MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.7D-01
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Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
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----- ------------ --------------- ----- ------------ ---------------
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x = 0.00000000 y = 0.00000000 z = 0.00000000
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moments of inertia (a.u.)
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0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000
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Mulliken analysis of the total density
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--------------------------------------
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Atom Charge Shell Charges
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----------- ------ -------------------------------------------------------
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1 He 2 2.00 1.09 0.91 0.00
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Multipole analysis of the density wrt the origin
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------------------------------------------------
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L x y z total open nuclear
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- - - - ----- ---- -------
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0 0 0 0 0.000000 0.000000 2.000000
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1 1 0 0 0.000000 0.000000 0.000000
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1 0 1 0 0.000000 0.000000 0.000000
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1 0 0 1 0.000000 0.000000 0.000000
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2 2 0 0 -0.775173 0.000000 0.000000
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2 1 1 0 0.000000 0.000000 0.000000
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2 1 0 1 0.000000 0.000000 0.000000
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2 0 2 0 -0.775173 0.000000 0.000000
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2 0 1 1 0.000000 0.000000 0.000000
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2 0 0 2 -0.775173 0.000000 0.000000
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Parallel integral file used 1 records with 0 large values
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Task times cpu: 0.0s wall: 0.1s
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Summary of allocated global arrays
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-----------------------------------
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No active global arrays
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GA Statistics for process 0
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------------------------------
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create destroy get put acc scatter gather read&inc
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calls: 40 40 188 120 11 0 0 0
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number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
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bytes total: 1.58e+04 9.88e+03 1.34e+03 0.00e+00 0.00e+00 0.00e+00
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bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
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Max memory consumed for GA by this process: 2600 bytes
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MA_summarize_allocated_blocks: starting scan ...
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MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
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allocation statistics:
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current number of blocks 0 0
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maximum number of blocks 17 14
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current total bytes 0 0
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maximum total bytes 1052240 22508936
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maximum total K-bytes 1053 22509
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maximum total M-bytes 2 23
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Please cite the following reference when publishing
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results obtained with NWChem:
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M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
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T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
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E. Apra, T.L. Windus, W.A. de Jong
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"NWChem: a comprehensive and scalable open-source
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solution for large scale molecular simulations"
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Comput. Phys. Commun. 181, 1477 (2010)
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doi:10.1016/j.cpc.2010.04.018
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AUTHORS & CONTRIBUTORS
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----------------------
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E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
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M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
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J. Autschbach, F. Aquino, J. Mullin, P. Nichols, S. Hirata, M. T. Hackler,
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Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann,
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J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen,
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M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby,
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E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
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R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
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D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
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K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
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B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
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X. Long, B. Meng, T. Nakajima, S. Niu, R. Peverati, L. Pollack, M. Rosing,
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G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
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Total times cpu: 0.0s wall: 0.1s