argument 1 = catom-pspw.nw argument 2 = -np argument 3 = 8 Northwest Computational Chemistry Package (NWChem) 5.1.1 -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999, 2000, 2001, 2002, 2003, 2004, 2005, 2006, 2007, 2008, 2009, 2010 Pacific Northwest National Laboratory, Battelle Memorial Institute. >>> All Rights Reserved <<< DISCLAIMER ---------- This material was prepared as an account of work sponsored by an agency of the United States Government. Neither the United States Government nor the United States Department of Energy, nor Battelle, nor any of their employees, MAKES ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. LIMITED USE ----------- This software (including any documentation) is being made available to you for your internal use only, solely for use in performance of work directly for the U.S. Federal Government or work under contracts with the U.S. Department of Energy or other U.S. Federal Government agencies. This software is a version which has not yet been evaluated and cleared for commercialization. Adherence to this notice may be necessary for the author, Battelle Memorial Institute, to successfully assert copyright in and commercialize this software. This software is not intended for duplication or distribution to third parties without the permission of the Manager of Software Products at Pacific Northwest National Laboratory, Richland, Washington, 99352. ACKNOWLEDGMENT -------------- This software and its documentation were produced with Government support under Contract Number DE-AC05-76RL01830 awarded by the United States Department of Energy. The Government retains a paid-up non-exclusive, irrevocable worldwide license to reproduce, prepare derivative works, perform publicly and display publicly by or for the Government, including the right to distribute to other Government contractors. Job information --------------- hostname = seattle-1 program = nwchem date = Fri Aug 27 11:23:41 2010 compiled = Fri_Aug_20_12:08:24_2010 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = Development input = catom-pspw.nw prefix = c1-pspw. data base = ./perm/c1-pspw.db status = startup nproc = 8 time left = -1s Memory information ------------------ heap = 45875201 doubles = 350.0 Mbytes stack = 45875201 doubles = 350.0 Mbytes global = 91750400 doubles = 700.0 Mbytes (distinct from heap & stack) total = 183500802 doubles = 1400.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = ./perm 0 scratch = ./scratch NWChem Input Module ------------------- triplet carbon atom at pbe96 level ---------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 0.00000000 0.00000000 0.00000000 Atomic Mass ----------- C 12.000000 Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 XYZ format geometry ------------------- 1 geometry C 0.00000000 0.00000000 0.00000000 library name resolved from: compiled reference NWCHEM_NWPW_LIBRARY set to: < /home/bylaska/nwchem-releases/nwchem/src/nwpw/libraryps/> **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassman/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Fri Aug 27 11:23:41 2010 <<< ================ input data ======================== library name resolved from: compiled reference NWCHEM_NWPW_LIBRARY set to: < /home/bylaska/nwchem-releases/nwchem/src/nwpw/libraryps/> Generating 1d pseudopotential for C Generated formatted_filename: ./perm/C.vpp random planewave guess, initial psi: c1-pspw.movecs - spin, nalpha, nbeta: 2 3 1 input psi filename:./perm/c1-pspw.movecs Warning - Gram-Schmidt being performed on psi: 4.00000000000000 2.87895691406379 4.00000000000000 1.12104308593621 number of processors used: 8 processor grid : 8 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = periodic (version3) electron spin = unrestricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 1 number of electrons: spin up= 3 ( 3 per task) down= 1 ( 1 per task) (fourier space) number of orbitals : spin up= 3 ( 3 per task) down= 1 ( 1 per task) (fourier space) supercell: cell_name: cell_default lattice: a1=< 19.000 19.000 0.000 > a2=< 19.000 0.000 19.000 > a3=< 0.000 19.000 19.000 > reciprocal: b1=< 0.165 0.165 -0.165 > b2=< 0.165 -0.165 0.165 > b3=< -0.165 0.165 0.165 > lattice: a= 26.870 b= 26.870 c= 26.870 alpha= 60.000 beta= 60.000 gamma= 60.000 omega= 13718.0 density cutoff= 70.000 fft= 84x 84x 84( 166026 waves 20753 per task) wavefnc cutoff= 35.000 fft= 84x 84x 84( 67758 waves 8469 per task) ewald summation: cut radius= 8.55 and 1 madelung= 1.79174723 technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Fri Aug 27 11:23:43 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 15 steepest descent iterations performed 10 -0.4716746834E+01 -0.12306E+00 0.19071E+00 - 10 steepest descent iterations performed 20 -0.5109733463E+01 -0.60453E-02 0.17016E-01 30 -0.5344055580E+01 -0.14615E-01 0.22474E-01 - 10 steepest descent iterations performed 40 -0.5417692850E+01 -0.94235E-03 0.49538E-03 50 -0.5421121654E+01 -0.34102E-04 0.16509E-04 60 -0.5421209792E+01 -0.15492E-05 0.81512E-06 70 -0.5421213534E+01 -0.77329E-07 0.10585E-07 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Fri Aug 27 11:24:39 2010 <<< == Summary Of Results == number of electrons: spin up= 3.00000 down= 1.00000 (real space) total energy : -0.5421213534E+01 ( -0.54212E+01/ion) total orbital energy: -0.1406660343E+01 ( -0.35167E+00/electron) hartree energy : 0.3491192128E+01 ( 0.87280E+00/electron) exc-corr energy : -0.1507849340E+01 ( -0.37696E+00/electron) ion-ion energy : -0.9652341209E+00 ( -0.96523E+00/ion) kinetic (planewave) : 0.3196704262E+01 ( 0.79918E+00/electron) V_local (planewave) : -0.9943514194E+01 ( -0.24859E+01/electron) V_nl (planewave) : 0.3074877314E+00 ( 0.76872E-01/electron) V_Coul (planewave) : 0.6982384256E+01 ( 0.17456E+01/electron) V_xc. (planewave) : -0.1949722398E+01 ( -0.48743E+00/electron) Virial Coefficient : -0.1440034557E+01 orbital energies: -0.2242524E+00 ( -6.102eV) -0.2243440E+00 ( -6.105eV) -0.5279956E+00 ( -14.368eV) -0.4300683E+00 ( -11.703eV) Total PSPW energy : -0.5421213534E+01 === Spin Contamination === = 2.00000000000000 = 2.00365134045722 == Center of Charge == spin up ( 0.0000, 0.0004, -0.0004 ) spin down ( 0.0004, -0.0011, 0.0016 ) total ( 0.0001, 0.0000, 0.0001 ) ionic ( 0.0000, 0.0000, 0.0000 ) crystal ( 0.0000, 0.0000, 0.0000 ) == Crystal Dipole == mu = ( -0.0005, -0.0001, -0.0004 ) au |mu| = 0.0006 au, 0.0016 Debye == Molecular Dipole wrt Center of Mass == mu = ( -0.0005, -0.0001, -0.0004 ) au |mu| = 0.0006 au, 0.0016 Debye output psi filename:./perm/c1-pspw.movecs == Timing == cputime in seconds prologue : 0.264230E+01 main loop : 0.558365E+02 epilogue : 0.180166E+00 total : 0.586590E+02 cputime/step: 0.287817E+00 ( 194 evalulations, 70 linesearches) Time spent doing total step FFTs : 0.212925E+02 0.109755E+00 dot products : 0.533602E+00 0.275053E-02 geodesic : 0.105939E+01 0.546079E-02 ffm_dgemm : 0.156826E+00 0.808380E-03 fmf_dgemm : 0.827200E+00 0.426392E-02 m_diagonalize : 0.325101E-02 0.167578E-04 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.401377E+02 0.206896E+00 local pseudopotentials : 0.962973E-03 0.496378E-05 non-local pseudopotentials : 0.407830E+00 0.210222E-02 hartree potentials : 0.148238E+00 0.764116E-03 ion-ion interaction : 0.462198E-02 0.238247E-04 structure factors : 0.261147E-01 0.134612E-03 phase factors : 0.100126E-04 0.516112E-07 masking and packing : 0.150951E+01 0.778098E-02 queue fft : 0.886772E+01 0.457099E-01 queue fft (serial) : 0.448325E+01 0.231096E-01 queue fft (message passing): 0.414503E+01 0.213662E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Fri Aug 27 11:24:39 2010 <<< Task times cpu: 54.4s wall: 58.7s NWChem Input Module ------------------- **************************************************** * * * NWPW PSPW Calculation * * * * [ (Grassman/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** >>> JOB STARTED AT Fri Aug 27 11:24:39 2010 <<< ================ input data ======================== pseudopotential is not correctly formatted: C.vpp Generated formatted_filename: ./perm/C.vpp input psi filename:./perm/c1-pspw.movecs number of processors used: 8 processor grid : 8 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = aperiodic (version4) electron spin = unrestricted exchange-correlation = PBE96 (White and Bird) parameterization elements involved in the cluster: 1: C core charge: 4.0000 lmax= 2 comment : Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 aperiodic cutoff radius : 1.000 cutoff = 0.800 0.850 0.850 total charge: 0.000 atomic composition: C : 1 number of electrons: spin up= 3 ( 3 per task) down= 1 ( 1 per task) (fourier space) number of orbitals : spin up= 3 ( 3 per task) down= 1 ( 1 per task) (fourier space) supercell: cell_name: cell_default lattice: a1=< 19.000 19.000 0.000 > a2=< 19.000 0.000 19.000 > a3=< 0.000 19.000 19.000 > reciprocal: b1=< 0.165 0.165 -0.165 > b2=< 0.165 -0.165 0.165 > b3=< -0.165 0.165 0.165 > lattice: a= 26.870 b= 26.870 c= 26.870 alpha= 60.000 beta= 60.000 gamma= 60.000 omega= 13718.0 density cutoff= 70.000 fft= 84x 84x 84( 166026 waves 20753 per task) wavefnc cutoff= 35.000 fft= 84x 84x 84( 67758 waves 8469 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) == Energy Calculation == ============ Grassmann lmbfgs iteration ============ >>> ITERATION STARTED AT Fri Aug 27 11:24:57 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.5421213715E+01 -0.34648E-07 0.15900E-11 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Fri Aug 27 11:25:04 2010 <<< == Summary Of Results == number of electrons: spin up= 3.00000 down= 1.00000 (real space) total energy : -0.5421213715E+01 ( -0.54212E+01/ion) total orbital energy: -0.1415170613E+01 ( -0.35379E+00/electron) hartree energy : 0.4447916263E+01 ( 0.11120E+01/electron) exc-corr energy : -0.1507849759E+01 ( -0.37696E+00/electron) ion-ion energy : 0.0000000000E+00 ( 0.00000E+00/ion) kinetic (planewave) : 0.3196704567E+01 ( 0.79918E+00/electron) V_local (planewave) : -0.1186547420E+02 ( -0.29664E+01/electron) V_nl (planewave) : 0.3074894106E+00 ( 0.76872E-01/electron) V_Coul (planewave) : 0.8895832526E+01 ( 0.22240E+01/electron) V_xc. (planewave) : -0.1949722919E+01 ( -0.48743E+00/electron) Virial Coefficient : -0.1442696716E+01 orbital energies: -0.2263803E+00 ( -6.160eV) -0.2264714E+00 ( -6.163eV) -0.5301230E+00 ( -14.425eV) -0.4321959E+00 ( -11.761eV) Total PSPW energy : -0.5421213715E+01 === Spin Contamination === = 2.00000000000000 = 2.00365093279139 == Center of Charge == spin up ( 0.0000, 0.0004, -0.0004 ) spin down ( 0.0004, -0.0011, 0.0016 ) total ( 0.0001, 0.0000, 0.0001 ) ionic ( 0.0000, 0.0000, 0.0000 ) crystal ( 0.0000, 0.0000, 0.0000 ) == Crystal Dipole == mu = ( -0.0005, -0.0001, -0.0004 ) au |mu| = 0.0006 au, 0.0016 Debye == Molecular Dipole wrt Center of Mass == mu = ( -0.0005, -0.0001, -0.0004 ) au |mu| = 0.0006 au, 0.0016 Debye output psi filename:./perm/c1-pspw.movecs == Timing == cputime in seconds prologue : 0.180329E+02 main loop : 0.715287E+01 epilogue : 0.176248E+00 total : 0.253621E+02 cputime/step: 0.178822E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step FFTs : 0.642757E+01 0.160689E+01 dot products : 0.831149E-02 0.207787E-02 geodesic : 0.108581E-01 0.271451E-02 ffm_dgemm : 0.186539E-02 0.466348E-03 fmf_dgemm : 0.974607E-02 0.243652E-02 m_diagonalize : 0.827302E-04 0.206826E-04 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.830216E+00 0.207554E+00 local pseudopotentials : 0.193050E-01 0.482625E-02 non-local pseudopotentials : 0.114019E-01 0.285047E-02 hartree potentials : 0.000000E+00 0.000000E+00 ion-ion interaction : 0.000000E+00 0.000000E+00 structure factors : 0.112486E-02 0.281215E-03 phase factors : 0.810623E-05 0.202656E-05 masking and packing : 0.425796E-01 0.106449E-01 queue fft : 0.186235E+00 0.465589E-01 queue fft (serial) : 0.930511E-01 0.232628E-01 queue fft (message passing): 0.876595E-01 0.219149E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Fri Aug 27 11:25:05 2010 <<< Task times cpu: 18.0s wall: 25.4s 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: 0 0 0 0 0 0 0 0 number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 bytes total: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 0 bytes ACKNOWLEDGEMENT --------------- Please use the following acknowledgement where appropriate for results obtained with NWChem: High Performance Computational Chemistry Group, "NWChem, A Computational Chemistry Package for Parallel Computers, Version 5.1.1" (2008), Pacific Northwest National Laboratory, Richland, Washington 99352-0999, USA. CITATION -------- Please use the following citation when publishing results obtained with NWChem: 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, 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. van Lenthe, A. Wong, and Z. Zhang, "NWChem, A Computational Chemistry Package for Parallel Computers, Version 5.1.1" (2008), Pacific Northwest National Laboratory, Richland, Washington 99352-0999, USA. Total times cpu: 72.4s wall: 84.3s 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 261 22 current total bytes 0 0 maximum total bytes 81030936 16087824 maximum total K-bytes 81031 16088 maximum total M-bytes 82 17