argument 1 = s2-example4.nw argument 2 = -np argument 3 = 6 ============================== echo of input deck ============================== echo title "AIMD simulation of s2-dimer" scratch_dir ./scratch permanent_dir ./perm start s2-md geometry S 0.0 0.0 0.0 S 0.0 0.0 1.95 end nwpw simulation_cell SC 20.0 end cutoff 15.0 mult 3 xc lda lmbfgs end nwpw car-parrinello time_step 5.0 fake_mass 600.0 loop 1 1000 xyz_filename s2-md.xyz end end task pspw energy task pspw car-parrinello ================================================================================ 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 = Mon Aug 9 16:48:47 2010 compiled = Wed_Jul_21_12:26:22_2010 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = Development input = s2-example4.nw prefix = s2-md. data base = ./perm/s2-md.db status = startup nproc = 6 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 = ./perm 0 scratch = ./scratch NWChem Input Module ------------------- AIMD simulation of s2-dimer --------------------------- 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 S 16.0000 0.00000000 0.00000000 -0.97500000 2 S 16.0000 0.00000000 0.00000000 0.97500000 Atomic Mass ----------- S 31.972070 Effective nuclear repulsion energy (a.u.) 69.4714747405 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 1.95000 XYZ format geometry ------------------- 2 geometry S 0.00000000 0.00000000 -0.97500000 S 0.00000000 0.00000000 0.97500000 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 S | 1 S | 3.68497 | 1.95000 ------------------------------------------------------------------------------ number of included internuclear distances: 1 ============================================================================== **************************************************** * * * 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 Mon Aug 9 16:48:47 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 S Generated formatted_filename: ./perm/S.vpp random planewave guess, initial psi: s2-md.movecs - spin, nalpha, nbeta: 2 7 5 input psi filename:./perm/s2-md.movecs Warning - Gram-Schmidt being performed on psi: 12.0000000000000 7.95390810283378 12.0000000000000 4.04609189716622 number of processors used: 6 processor grid : 6 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = periodic (version3) electron spin = unrestricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: S core charge: 6.0000 lmax= 2 comment : Hamann pseudopotential pseudpotential type : 0 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.843 0.955 0.955 total charge: 0.000 atomic composition: S : 2 number of electrons: spin up= 7 ( 7 per task) down= 5 ( 5 per task) (fourier space) number of orbitals : spin up= 7 ( 7 per task) down= 5 ( 5 per task) (fourier space) supercell: cell_name: cell_default lattice: a1=< 20.000 0.000 0.000 > a2=< 0.000 20.000 0.000 > a3=< 0.000 0.000 20.000 > reciprocal: b1=< 0.314 0.000 0.000 > b2=< 0.000 0.314 0.000 > b3=< 0.000 0.000 0.314 > lattice: a= 20.000 b= 20.000 c= 20.000 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 8000.0 density cutoff= 30.000 fft= 50x 50x 50( 31335 waves 5222 per task) wavefnc cutoff= 15.000 fft= 50x 50x 50( 11060 waves 1843 per task) ewald summation: cut radius= 6.37 and 1 madelung= 1.76011888 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 Mon Aug 9 16:48:49 2010 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 15 steepest descent iterations performed 10 -0.1993134867E+02 -0.22934E+00 0.10437E+01 - 10 steepest descent iterations performed 20 -0.2028238962E+02 -0.31716E-02 0.51553E-02 30 -0.2034037491E+02 -0.12827E-01 0.98166E-02 - 10 steepest descent iterations performed 40 -0.2040952281E+02 -0.86197E-03 0.59873E-03 50 -0.2041178393E+02 -0.50792E-04 0.77800E-04 60 -0.2041189515E+02 -0.85957E-06 0.26750E-05 70 -0.2041189672E+02 -0.75520E-07 0.18532E-07 *** tolerance ok. iteration terminated >>> ITERATION ENDED AT Mon Aug 9 16:49:04 2010 <<< == Summary Of Results == number of electrons: spin up= 7.00000 down= 5.00000 (real space) total energy : -0.2041189672E+02 ( -0.10206E+02/ion) total orbital energy: -0.4907546453E+01 ( -0.40896E+00/electron) hartree energy : 0.1651320391E+02 ( 0.13761E+01/electron) exc-corr energy : -0.4294211808E+01 ( -0.35785E+00/electron) ion-ion energy : -0.3103701257E+00 ( -0.15519E+00/ion) kinetic (planewave) : 0.7453123441E+01 ( 0.62109E+00/electron) V_local (planewave) : -0.4438319979E+02 ( -0.36986E+01/electron) V_nl (planewave) : 0.4609557651E+01 ( 0.38413E+00/electron) V_Coul (planewave) : 0.3302640782E+02 ( 0.27522E+01/electron) V_xc. (planewave) : -0.5613435576E+01 ( -0.46779E+00/electron) Virial Coefficient : -0.1658455008E+01 orbital energies: -0.2060464E+00 ( -5.607eV) -0.2060468E+00 ( -5.607eV) -0.3223469E+00 ( -8.772eV) -0.2915946E+00 ( -7.935eV) -0.3223475E+00 ( -8.772eV) -0.2915951E+00 ( -7.935eV) -0.3562787E+00 ( -9.695eV) -0.3341330E+00 ( -9.092eV) -0.5699889E+00 ( -15.510eV) -0.5316549E+00 ( -14.467eV) -0.7497389E+00 ( -20.402eV) -0.7257747E+00 ( -19.749eV) Total PSPW energy : -0.2041189672E+02 === Spin Contamination === = 2.00000000000000 = 2.00304460940714 == Center of Charge == spin up ( 0.0000, 0.0000, -0.0001 ) spin down ( 0.0000, 0.0000, 0.0001 ) total ( 0.0000, 0.0000, 0.0000 ) ionic ( 0.0000, 0.0000, 0.0000 ) crystal ( 0.0000, 0.0000, 0.0000 ) == Crystal Dipole == mu = ( 0.0002, -0.0002, 0.0000 ) au |mu| = 0.0003 au, 0.0007 Debye == Molecular Dipole wrt Center of Mass == mu = ( 0.0002, -0.0002, 0.0000 ) au |mu| = 0.0003 au, 0.0007 Debye output psi filename:./perm/s2-md.movecs == Timing == cputime in seconds prologue : 0.223631E+01 main loop : 0.147226E+02 epilogue : 0.214901E+00 total : 0.171739E+02 cputime/step: 0.808937E-01 ( 182 evalulations, 66 linesearches) Time spent doing total step FFTs : 0.100975E+01 0.554809E-02 dot products : 0.270072E+01 0.148391E-01 geodesic : 0.118630E+01 0.651813E-02 ffm_dgemm : 0.309748E+00 0.170191E-02 fmf_dgemm : 0.505867E+00 0.277949E-02 m_diagonalize : 0.365133E-02 0.200623E-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 : 0.110892E+01 0.609297E-02 local pseudopotentials : 0.215054E-03 0.118161E-05 non-local pseudopotentials : 0.183716E+01 0.100943E-01 hartree potentials : 0.369341E-01 0.202935E-03 ion-ion interaction : 0.849414E-02 0.466711E-04 structure factors : 0.665402E-02 0.365606E-04 phase factors : 0.109673E-04 0.602596E-07 masking and packing : 0.132807E+01 0.729708E-02 queue fft : 0.797672E+01 0.438281E-01 queue fft (serial) : 0.209293E+01 0.114996E-01 queue fft (message passing): 0.579604E+01 0.318463E-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 Mon Aug 9 16:49:04 2010 <<< Task times cpu: 8.1s wall: 17.2s NWChem Input Module ------------------- >>>> PSPW Parallel Module - Car-Parrinello <<<< **************************************************** * * * Car-Parrinello microcluster calculation * * * * [ extended Lagrangian molecular ] * * [ dynamics simulation ] * * * * [ NorthWest Chemistry implementation ] * * * * version #5.00 06/01/99 * * * * 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 Mon Aug 9 16:49:04 2010 <<< ================ input data ======================== input psi filename:./perm/s2-md.movecs Generated initial wavefunctions velocities: s2-md.vmovecs input vpsi filename:./perm/s2-md.vmovecs number of processors used: 6 processor grid : 6 x 1 parallel mapping : hilbert parallel mapping : balanced options: boundary conditions = periodic (version3) electron spin = unrestricted exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: 1: S core charge: 6.0 lmax=2 highest angular component : 2 local potential used : 2 number of non-local projections: 4 cutoff = 0.843 0.955 0.955 total charge= 0.000 atomic composition: S : 2 initial position of ions: 1 S ( 0.00000 0.00000 -1.84248 ) - atomic mass= 31.972 2 S ( 0.00000 0.00000 1.84248 ) - atomic mass= 31.972 G.C. ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) initial velocity of ions: 1 S ( 0.00000 0.00000 0.00000 ) 2 S ( 0.00000 0.00000 0.00000 ) G.C. ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) number of electrons: spin up= 7 ( 7 per task) down= 5 ( 5 per task) (fourier space) number of orbitals : spin up= 7 ( 7 per task) down= 5 ( 5 per task) (fourier space) supercell: lattice: a1=< 20.000 0.000 0.000 > a2=< 0.000 20.000 0.000 > a3=< 0.000 0.000 20.000 > reciprocal: b1=< 0.314 0.000 0.000 > b2=< 0.000 0.314 0.000 > b3=< 0.000 0.000 0.314 > volume : 8000.0 density cutoff= 30.000 fft= 50x 50x 50( 31335 waves 5222 per task) wavefnc cutoff= 15.000 fft= 50x 50x 50( 11060 waves 1843 per task) ewald summation: cut radius= 6.37 and 1 madelung= 1.76011888 technical parameters: translation contrained time step= 5.00 ficticious mass= 600.0 cooling/heatting rates: 0.10000E+01 (psi) 0.10000E+01 (ion) maximum iterations = 1000 ( 1 inner 1000 outer ) initial kinetic energy: 0.00000E+00 (psi) 0.00000E+00 (ion) 0.00000E+00 (c.o.m.) after scaling: 0.00000E+00 (psi) 0.00000E+00 (ion) increased energy: 0.00000E+00 (psi) 0.00000E+00 (ion) Constant Energy Simulation ============ Car-Parrinello iteration ============== >>> ITERATION STARTED AT Mon Aug 9 16:49:05 2010 <<< iter. KE+Energy Energy KE_psi KE_ion Temperature ------------------------------------------------------------------------------------ 1 -0.2041189672E+02 -0.2041189711E+02 0.99213E-08 0.38229E-06 0.12 2 -0.2041189672E+02 -0.2041189828E+02 0.29482E-07 0.15244E-05 0.40 3 -0.2041189672E+02 -0.2041190018E+02 0.46156E-07 0.34130E-05 0.84 4 -0.2041189672E+02 -0.2041190282E+02 0.67257E-07 0.60281E-05 1.43 5 -0.2041189673E+02 -0.2041190618E+02 0.11049E-06 0.93460E-05 2.18 6 -0.2041189673E+02 -0.2041191026E+02 0.18680E-06 0.13343E-04 3.07 7 -0.2041189673E+02 -0.2041191503E+02 0.30647E-06 0.17997E-04 4.11 8 -0.2041189673E+02 -0.2041192050E+02 0.48839E-06 0.23291E-04 5.29 9 -0.2041189673E+02 -0.2041192669E+02 0.74931E-06 0.29213E-04 6.60 10 -0.2041189673E+02 -0.2041193357E+02 0.10931E-05 0.35756E-04 8.05 11 -0.2041189673E+02 -0.2041194116E+02 0.15191E-05 0.42919E-04 9.64 12 -0.2041189673E+02 -0.2041194946E+02 0.20282E-05 0.50704E-04 11.36 13 -0.2041189673E+02 -0.2041195846E+02 0.26146E-05 0.59117E-04 13.22 14 -0.2041189673E+02 -0.2041196815E+02 0.32606E-05 0.68164E-04 15.21 15 -0.2041189673E+02 -0.2041197853E+02 0.39480E-05 0.77853E-04 17.33 16 -0.2041189673E+02 -0.2041198958E+02 0.46631E-05 0.88192E-04 19.59 17 -0.2041189673E+02 -0.2041200131E+02 0.53898E-05 0.99187E-04 21.98 18 -0.2041189673E+02 -0.2041201368E+02 0.61081E-05 0.11084E-03 24.51 19 -0.2041189673E+02 -0.2041202669E+02 0.68035E-05 0.12316E-03 27.17 20 -0.2041189673E+02 -0.2041204033E+02 0.74688E-05 0.13613E-03 29.97 21 -0.2041189673E+02 -0.2041205459E+02 0.80987E-05 0.14976E-03 32.91 22 -0.2041189673E+02 -0.2041206946E+02 0.86909E-05 0.16404E-03 35.98 23 -0.2041189673E+02 -0.2041208493E+02 0.92513E-05 0.17895E-03 39.19 24 -0.2041189673E+02 -0.2041210100E+02 0.97900E-05 0.19448E-03 42.54 25 -0.2041189673E+02 -0.2041211765E+02 0.10315E-04 0.21060E-03 46.02 26 -0.2041189673E+02 -0.2041213487E+02 0.10838E-04 0.22730E-03 49.63 27 -0.2041189674E+02 -0.2041215265E+02 0.11372E-04 0.24454E-03 53.37 28 -0.2041189674E+02 -0.2041217098E+02 0.11932E-04 0.26231E-03 57.24 29 -0.2041189674E+02 -0.2041218983E+02 0.12526E-04 0.28057E-03 61.24 30 -0.2041189674E+02 -0.2041220919E+02 0.13162E-04 0.29929E-03 65.36 31 -0.2041189674E+02 -0.2041222904E+02 0.13853E-04 0.31844E-03 69.61 32 -0.2041189674E+02 -0.2041224936E+02 0.14607E-04 0.33801E-03 73.97 33 -0.2041189674E+02 -0.2041227014E+02 0.15430E-04 0.35796E-03 78.44 34 -0.2041189674E+02 -0.2041229135E+02 0.16324E-04 0.37828E-03 83.02 35 -0.2041189674E+02 -0.2041231299E+02 0.17295E-04 0.39895E-03 87.72 36 -0.2041189675E+02 -0.2041233504E+02 0.18341E-04 0.41995E-03 92.51 37 -0.2041189675E+02 -0.2041235748E+02 0.19454E-04 0.44128E-03 97.41 38 -0.2041189675E+02 -0.2041238029E+02 0.20626E-04 0.46292E-03 102.41 39 -0.2041189675E+02 -0.2041240347E+02 0.21843E-04 0.48488E-03 107.51 40 -0.2041189675E+02 -0.2041242700E+02 0.23087E-04 0.50716E-03 112.70 41 -0.2041189675E+02 -0.2041245084E+02 0.24335E-04 0.52975E-03 117.98 42 -0.2041189675E+02 -0.2041247498E+02 0.25564E-04 0.55266E-03 123.35 43 -0.2041189675E+02 -0.2041249939E+02 0.26756E-04 0.57588E-03 128.82 44 -0.2041189676E+02 -0.2041252407E+02 0.27893E-04 0.59942E-03 134.37 45 -0.2041189676E+02 -0.2041254897E+02 0.28960E-04 0.62326E-03 140.00 46 -0.2041189676E+02 -0.2041257410E+02 0.29952E-04 0.64739E-03 145.72 47 -0.2041189676E+02 -0.2041259942E+02 0.30869E-04 0.67179E-03 151.53 48 -0.2041189676E+02 -0.2041262491E+02 0.31713E-04 0.69644E-03 157.41 49 -0.2041189676E+02 -0.2041265055E+02 0.32495E-04 0.72130E-03 163.37 50 -0.2041189676E+02 -0.2041267633E+02 0.33235E-04 0.74633E-03 169.41 51 -0.2041189676E+02 -0.2041270222E+02 0.33954E-04 0.77150E-03 175.52 52 -0.2041189677E+02 -0.2041272820E+02 0.34674E-04 0.79676E-03 181.71 53 -0.2041189677E+02 -0.2041275424E+02 0.35417E-04 0.82205E-03 187.95 54 -0.2041189677E+02 -0.2041278032E+02 0.36207E-04 0.84734E-03 194.27 55 -0.2041189677E+02 -0.2041280641E+02 0.37061E-04 0.87258E-03 200.64 56 -0.2041189677E+02 -0.2041283249E+02 0.37996E-04 0.89773E-03 207.07 57 -0.2041189677E+02 -0.2041285855E+02 0.39023E-04 0.92275E-03 213.54 58 -0.2041189678E+02 -0.2041288454E+02 0.40150E-04 0.94762E-03 220.07 59 -0.2041189678E+02 -0.2041291046E+02 0.41372E-04 0.97231E-03 226.63 60 -0.2041189678E+02 -0.2041293628E+02 0.42680E-04 0.99682E-03 233.24 61 -0.2041189678E+02 -0.2041296197E+02 0.44066E-04 0.10211E-02 239.88 62 -0.2041189678E+02 -0.2041298752E+02 0.45513E-04 0.10452E-02 246.55 63 -0.2041189678E+02 -0.2041301291E+02 0.46998E-04 0.10691E-02 253.25 64 -0.2041189678E+02 -0.2041303810E+02 0.48494E-04 0.10928E-02 259.97 65 -0.2041189679E+02 -0.2041306308E+02 0.49980E-04 0.11163E-02 266.71 66 -0.2041189679E+02 -0.2041308782E+02 0.51435E-04 0.11396E-02 273.47 67 -0.2041189679E+02 -0.2041311231E+02 0.52836E-04 0.11627E-02 280.25 68 -0.2041189679E+02 -0.2041313651E+02 0.54166E-04 0.11856E-02 287.04 69 -0.2041189679E+02 -0.2041316040E+02 0.55412E-04 0.12082E-02 293.84 70 -0.2041189679E+02 -0.2041318397E+02 0.56566E-04 0.12306E-02 300.65 71 -0.2041189679E+02 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0.67555E-04 0.15182E-02 401.68 86 -0.2041189681E+02 -0.2041349784E+02 0.68265E-04 0.15328E-02 408.19 87 -0.2041189682E+02 -0.2041351245E+02 0.68970E-04 0.15467E-02 414.65 88 -0.2041189682E+02 -0.2041352637E+02 0.69661E-04 0.15599E-02 421.06 89 -0.2041189682E+02 -0.2041353957E+02 0.70325E-04 0.15724E-02 427.42 90 -0.2041189682E+02 -0.2041355203E+02 0.70949E-04 0.15843E-02 433.72 91 -0.2041189682E+02 -0.2041356374E+02 0.71524E-04 0.15954E-02 439.95 92 -0.2041189682E+02 -0.2041357470E+02 0.72045E-04 0.16058E-02 446.13 93 -0.2041189682E+02 -0.2041358488E+02 0.72504E-04 0.16156E-02 452.24 94 -0.2041189682E+02 -0.2041359427E+02 0.72895E-04 0.16246E-02 458.28 95 -0.2041189682E+02 -0.2041360286E+02 0.73215E-04 0.16328E-02 464.24 96 -0.2041189682E+02 -0.2041361064E+02 0.73466E-04 0.16403E-02 470.14 97 -0.2041189682E+02 -0.2041361759E+02 0.73651E-04 0.16471E-02 475.96 98 -0.2041189683E+02 -0.2041362369E+02 0.73774E-04 0.16531E-02 481.69 99 -0.2041189683E+02 -0.2041362895E+02 0.73842E-04 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0.17423E-04 529.09 982 -0.2041189671E+02 -0.2041190955E+02 0.84516E-06 0.11994E-04 528.56 983 -0.2041189671E+02 -0.2041190493E+02 0.64622E-06 0.75702E-05 528.02 984 -0.2041189671E+02 -0.2041190136E+02 0.49141E-06 0.41564E-05 527.49 985 -0.2041189671E+02 -0.2041189885E+02 0.38004E-06 0.17568E-05 526.96 986 -0.2041189671E+02 -0.2041189740E+02 0.31220E-06 0.37430E-06 526.42 987 -0.2041189671E+02 -0.2041189701E+02 0.28902E-06 0.10405E-07 525.89 988 -0.2041189671E+02 -0.2041189769E+02 0.31068E-06 0.66543E-06 525.36 989 -0.2041189671E+02 -0.2041189943E+02 0.37680E-06 0.23384E-05 524.83 990 -0.2041189671E+02 -0.2041190223E+02 0.48843E-06 0.50269E-05 524.30 991 -0.2041189671E+02 -0.2041190609E+02 0.64726E-06 0.87272E-05 523.78 992 -0.2041189671E+02 -0.2041191100E+02 0.85356E-06 0.13434E-04 523.26 993 -0.2041189671E+02 -0.2041191696E+02 0.11071E-05 0.19142E-04 522.75 994 -0.2041189671E+02 -0.2041192396E+02 0.14086E-05 0.25843E-04 522.24 995 -0.2041189671E+02 -0.2041193200E+02 0.17582E-05 0.33528E-04 521.73 996 -0.2041189671E+02 -0.2041194105E+02 0.21538E-05 0.42187E-04 521.24 997 -0.2041189671E+02 -0.2041195112E+02 0.25932E-05 0.51811E-04 520.75 998 -0.2041189672E+02 -0.2041196218E+02 0.30757E-05 0.62387E-04 520.27 999 -0.2041189672E+02 -0.2041197422E+02 0.36000E-05 0.73903E-04 519.79 1000 -0.2041189672E+02 -0.2041198722E+02 0.41633E-05 0.86344E-04 519.33 *** arived at the Maximum iteration. terminated. >>> ITERATION ENDED AT Mon Aug 9 16:50:13 2010 <<< Elapsed time of simulation was 120.944 fs ============= summary of results ================= final position of ions: 1 S ( 0.00000 0.00000 -1.73751 ) - atomic mass= 31.972 2 S ( 0.00000 0.00000 1.73751 ) - atomic mass= 31.972 G.C. ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) final velocity of ions: 1 S ( 0.00000 0.00000 -0.00004 ) 2 S ( 0.00000 0.00000 0.00004 ) G.C. ( 0.00000 0.00000 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) number of electrons: spin up= 7.00000 down= 5.00000 (real space) total energy : -0.2041198722E+02 ( -0.10206E+02/ion) total orbital energy: -0.4973635001E+01 ( -0.41447E+00/electron) hartree energy : 0.1703713644E+02 ( 0.14198E+01/electron) exc-corr energy : -0.4342335445E+01 ( -0.36186E+00/electron) ion-ion energy : 0.2643181903E+00 ( 0.13216E+00/ion) Kinetic energy (elc) : 0.4163313222E-05 ( 0.34694E-06/elc) Kinetic energy (ion) : 0.8634363416E-04 ( 0.43172E-04/ion) final kinetic energy: 0.41633E-05 (psi) 0.86344E-04 (ion) 0.10216E-39 (c.o.m.) Temperature : 0.0 K (elc) Temperature : 519.3 K (ion) : 0.0 K (c.o.m.) Vaverage Eaverage : -0.2041275694E+02 -0.2041189677E+02 Vvariance Evariance: 0.3848835490E-06 -0.1705302566E-12 Cv - f*kb/(2*nion) : 0.2253179697E-06 orbital energies: -0.1953281E+00 ( -5.315eV) -0.1953285E+00 ( -5.315eV) -0.3352389E+00 ( -9.122eV) -0.3052569E+00 ( -8.307eV) -0.3352393E+00 ( -9.122eV) -0.3052575E+00 ( -8.307eV) -0.3593848E+00 ( -9.779eV) -0.3357659E+00 ( -9.137eV) -0.5579205E+00 ( -15.182eV) -0.5191027E+00 ( -14.126eV) -0.7759321E+00 ( -21.114eV) -0.7538798E+00 ( -20.514eV) Total PSPW energy : -0.2041198722E+02 === Spin Contamination === = 2.00000000000000 = 2.00287537330398 == Center of Charge == spin up ( 0.0000, 0.0000, 0.0000 ) spin down ( 0.0000, 0.0000, 0.0000 ) total ( 0.0000, 0.0000, 0.0000 ) ionic ( 0.0000, 0.0000, 0.0000 ) crystal ( 0.0000, 0.0000, 0.0000 ) == Crystal Dipole == mu = ( 0.0002, -0.0002, 0.0000 ) au |mu| = 0.0003 au, 0.0009 Debye == Molecular Dipole wrt Center of Mass == mu = ( 0.0002, -0.0002, 0.0000 ) au |mu| = 0.0003 au, 0.0009 Debye output psi filename:./perm/s2-md.movecs output vpsi filename:./perm/s2-md.vmovecs ===== Calculating pair distribution function ==== frames used: 1000 natoms: 2 delr: 1.000000000000000E-002 volume: 8000.00000000000 maxbin: 999 MOTION filename: ./perm/s2-md.ion_motion g(r) filename: ./perm/PAIR_DISTRIBUTION ===== Calculating radial distribution functions ==== frames used: 1000 natoms: 2 nkatoms: 1 atoms: S delr: 1.000000000000000E-002 volume: 8000.00000000000 a1: 20.000 0.000 0.000 a2: 0.000 20.000 0.000 a3: 0.000 0.000 20.000 maxbin: 999 MOTION filename: ./perm/s2-md.ion_motion creating gr filename:./perm/SS.gr creating hist filename:./perm/SS.hist ===== Calculating velocity auto correlation ==== frames used: 1000 natoms: 2 volume: 8000.00000000000 time interval (au) : 5.00000000000000 Max time (au) : 4995.00000000000 frequency interval (cm-1): 275.976477774143 Max frequency (cm-1) : 137988.238887072 MOTION filename: ./perm/s2-md.ion_motion filename: ./perm/VEL_CORRELATION s(k) filename: ./perm/POWER_SPECTRUM ----------------- cputime in seconds prologue : 0.842375041054321 main loop : 67.7282288064493 epilogue : 0.932532072067261 total : 69.5031359195709 cputime/step: 6.772822880644934E-002 Time spent doing total step FFTs : 0.363660E+01 0.363660E-02 dot products : 0.112223E+02 0.112223E-01 geodesic : 0.205468E+01 0.205468E-02 ffm_dgemm : 0.212315E+01 0.212315E-02 fmf_dgemm : 0.456944E+00 0.456944E-03 m_diagonalize : 0.419617E-04 0.419617E-07 - 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 : 0.607874E+01 0.607874E-02 local pseudopotentials : 0.317171E+01 0.317171E-02 non-local pseudopotentials : 0.597085E+01 0.597085E-02 hartree potentials : 0.191857E+00 0.191857E-03 ion-ion interaction : 0.142507E+01 0.142507E-02 structure factors : 0.271312E+00 0.271312E-03 phase factors : 0.382257E-02 0.382257E-05 masking and packing : 0.506283E+01 0.506283E-02 queue fft : 0.361990E+02 0.361990E-01 queue fft (serial) : 0.116923E+02 0.116923E-01 queue fft (message passing): 0.239237E+02 0.239237E-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 Mon Aug 9 16:50:14 2010 <<< Task times cpu: 41.6s wall: 69.5s 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: 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: 49.7s wall: 86.9s 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 235 21 current total bytes 0 0 maximum total bytes 16717672 2860136 maximum total K-bytes 16718 2861 maximum total M-bytes 17 3