=------------------------------------------------------------------------------= CP: variable-cell Car-Parrinello molecular dynamics using norm-conserving and ultrasoft Vanderbilt pseudopotentials Version: 4.1 - Sat Sep 5 14:39:25 CEST 2009 Authors: Alfredo Pasquarello, Kari Laasonen, Andrea Trave, Roberto Car, Paolo Giannozzi, Nicola Marzari, Carlo Cavazzoni, Guido Chiarotti, Sandro Scandolo, Paolo Focher, Gerardo Ballabio, and others =------------------------------------------------------------------------------= This run was started on: 22:23:30 5Sep2009 Serial Build Job Title: MD Simulation Atomic Pseudopotentials Parameters ---------------------------------- Reading pseudopotential for specie # 1 from file : /scratch_local/acv0/espresso-serial/pseudo/O.pz-rrkjus.UPF file type is 20: UPF Reading pseudopotential for specie # 2 from file : /scratch_local/acv0/espresso-serial/pseudo/Si.pz-rrkj.UPF file type is 20: UPF Main Simulation Parameters (from input) --------------------------------------- Restart Mode = -1 from_scratch Number of MD Steps = 20 Print out every 20 MD Steps Reads from unit = 90 Writes to unit = 91 MD Simulation time step = 5.00 Electronic fictitious mass (emass) = 700.00 emass cut-off = 3.00 Simulation Cell Parameters (from input) external pressure = 0.00 [GPa] wmass (calculated) = 49868.25 [AU] ibrav = 8 alat = 9.28990000 a1 = 9.28990000 0.00000000 0.00000000 a2 = 0.00000000 16.09066419 0.00000000 a3 = 0.00000000 0.00000000 10.21470954 b1 = 0.10764379 0.00000000 0.00000000 b2 = 0.00000000 0.06214784 0.00000000 b3 = 0.00000000 0.00000000 0.09789804 omega = 1526.90153773 Energy Cut-offs --------------- Ecutwfc = 20.0 Ry, Ecutrho = 150.0 Ry, Ecuts = 80.0 Ry Gcutwfc = 6.6 , Gcutrho = 18.1 Gcuts = 13.2 modified kinetic energy functional, with parameters: ecutz = 150.0000 ecsig = 2.0000 ecfix = 16.00 NOTA BENE: refg, mmx = 0.050000 6000 Eigenvalues calculated without the kinetic term contribution Orthog. with lagrange multipliers : eps = 0.10E-07, max = 20 verlet algorithm for electron dynamics with friction frice = 0.2000 , grease = 1.0000 Electron dynamics : the temperature is not controlled initial random displacement of el. coordinates with amplitude= 0.010000 Electronic states ----------------- Number of Electron = 96, of States = 48 Occupation numbers : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 Exchange and correlations functionals ------------------------------------- Using Local Density Approximation with Exchange functional: SLATER Correlation functional: PERDEW AND ZUNGER Exchange-correlation = SLA PZ NOGX NOGC (1100) Ions Simulation Parameters -------------------------- Ions are not allowed to move Ionic position (from input) sorted by specie, and converted to real a.u. coordinates Species 1 atoms = 12 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 1.00 (a.u.) 3.188294 14.832370 1.228830 7.832315 6.787040 1.228830 2.074435 5.995380 4.737583 6.720314 14.042319 4.737583 3.963071 11.269898 7.878606 8.608021 3.222959 7.878606 3.963071 4.819153 9.146251 8.608021 12.864483 9.146251 3.187365 1.256681 5.580296 7.833244 9.302011 5.580296 2.075364 10.092062 2.073586 6.719385 2.046732 2.073586 Species 2 atoms = 6 mass = 51040.88 (a.u.), 28.00 (amu) rcmax = 1.00 (a.u.) 0.288916 8.045330 3.404563 4.933866 0.000000 3.404563 2.133890 12.277174 -0.041880 6.778840 4.231844 -0.041880 2.133890 3.813486 6.852027 6.778840 11.858816 6.852027 Ionic position read from input file Cell Dynamics Parameters (from STDIN) ------------------------------------- Starting cell generated from CELLDM Constant VOLUME Molecular dynamics cell parameters are not allowed to move Verbosity: iprsta = 2 Simulation dimensions initialization ------------------------------------ unit vectors of full simulation cell in real space: in reciprocal space (units 2pi/alat): 1 9.2899 0.0000 0.0000 1.0000 0.0000 0.0000 2 0.0000 16.0907 0.0000 0.0000 0.5773 0.0000 3 0.0000 0.0000 10.2147 0.0000 0.0000 0.9095 Stick Mesh ---------- nst = 892, nstw = 120, nsts = 476 n.st n.stw n.sts n.g n.gw n.gs min 1783 239 951 47285 2305 18431 max 1783 239 951 47285 2305 18431 1783 239 951 47285 2305 18431 Real Mesh --------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 40 64 40 40 64 40 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 40 64 40 Local number of cell to store the grid ( nnrx ) = 102400 Number of x-y planes for each processors: nr3l = 40 Smooth Real Mesh ---------------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 27 45 30 27 45 30 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 45 30 Local number of cell to store the grid ( nnrx ) = 36450 Number of x-y planes for each processors: nr3sl = 30 Small Box Real Mesh ------------------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 24 24 24 24 24 24 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 24 24 24 Local number of cell to store the grid ( nnrx ) = 13824 unit vectors of box grid cell in real space: in reciprocal space: 5.5739 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 6.0340 0.0000 0.0000 0.9238 0.0000 0.0000 0.0000 6.1288 0.0000 0.0000 0.9095 Reciprocal Space Mesh --------------------- Large Mesh Global(ngmt) MinLocal MaxLocal Average 23643 23643 23643 23643.00 Smooth Mesh Global(ngst) MinLocal MaxLocal Average 9216 9216 9216 9216.00 Wave function Mesh Global(ngwt) MinLocal MaxLocal Average 1153 1153 1153 1153.00 Small box Mesh ngb = 3183 not distributed to processors System geometry initialization ------------------------------ Scaled positions from standard input O 0.343200E+00 0.921800E+00 0.120300E+00 O 0.843100E+00 0.421800E+00 0.120300E+00 O 0.223300E+00 0.372600E+00 0.463800E+00 O 0.723400E+00 0.872700E+00 0.463800E+00 O 0.426600E+00 0.700400E+00 0.771300E+00 O 0.926600E+00 0.200300E+00 0.771300E+00 O 0.426600E+00 0.299500E+00 0.895400E+00 O 0.926600E+00 0.799500E+00 0.895400E+00 O 0.343100E+00 0.781000E-01 0.546300E+00 O 0.843200E+00 0.578100E+00 0.546300E+00 O 0.223400E+00 0.627200E+00 0.203000E+00 O 0.723300E+00 0.127200E+00 0.203000E+00 Si 0.311000E-01 0.500000E+00 0.333300E+00 Si 0.531100E+00 0.000000E+00 0.333300E+00 Si 0.229700E+00 0.763000E+00 -0.410000E-02 Si 0.729700E+00 0.263000E+00 -0.410000E-02 Si 0.229700E+00 0.237000E+00 0.670800E+00 Si 0.729700E+00 0.737000E+00 0.670800E+00 Pseudopotentials initialization ------------------------------- nlinit nh(is), ngb, is, kkbeta, lmaxq = 8 3183 1 865 3 qqq -0.0987 0.4865 0.0000 0.0000 0.4865 -2.1787 0.0000 0.0000 0.0000 0.0000 0.2330 0.2950 0.0000 0.0000 0.2950 0.3737 Common initialization Specie: 1 1 indv= 1 ang. mom= 0 2 indv= 2 ang. mom= 0 3 indv= 3 ang. mom= 1 4 indv= 3 ang. mom= 1 5 indv= 3 ang. mom= 1 6 indv= 4 ang. mom= 1 7 indv= 4 ang. mom= 1 8 indv= 4 ang. mom= 1 dion 0.4817 -1.2813 0.0000 0.0000 -1.2813 2.3075 0.0000 0.0000 0.0000 0.0000 0.6338 0.8752 0.0000 0.0000 0.8752 1.2039 Specie: 2 1 indv= 1 ang. mom= 0 2 indv= 2 ang. mom= 1 3 indv= 2 ang. mom= 1 4 indv= 2 ang. mom= 1 dion 0.3001 0.0000 0.0000 0.1270 Short Legend and Physical Units in the Output --------------------------------------------- NFI [int] - step index EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics TEMPH [K] - Temperature of the fictitious cell dynamics TEMP [K] - Ionic temperature ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian) ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V ) ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian Wave Initialization: random initial wave-functions Occupation number from init nbnd = 48 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 formf: eself= 210.64152 formf: vps(g=0)= -0.0099256 rhops(g=0)= -0.0039295 formf: sum_g vps(g)= -2.2959144 sum_g rhops(g)= -0.5407261 formf: vps(g=0)= -0.0075483 rhops(g=0)= -0.0026197 formf: sum_g vps(g)= -0.5132699 sum_g rhops(g)= -0.3604841 Delta V(G=0): 0.197520Ry, 5.374779eV from rhoofr: total integrated electronic density in g-space = 96.000000 in r-space = 96.000000 total energy = 63.90190 Hartree a.u. kinetic energy = 227.53123 Hartree a.u. electrostatic energy = -121.16616 Hartree a.u. esr = 0.42693 Hartree a.u. eself = 210.64152 Hartree a.u. pseudopotential energy = -17.90747 Hartree a.u. n-l pseudopotential energy = 8.86481 Hartree a.u. exchange-correlation energy = -33.42050 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Allocated memory (kb) = 24756 CELL_PARAMETERS 9.28990000 0.00000000 0.00000000 0.00000000 16.09066419 0.00000000 0.00000000 0.00000000 10.21470954 System Density [g/cm^3] : 2.6421 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ATOMIC_POSITIONS O 0.318829E+01 0.148324E+02 0.122883E+01 O 0.783231E+01 0.678704E+01 0.122883E+01 O 0.207443E+01 0.599538E+01 0.473758E+01 O 0.672031E+01 0.140423E+02 0.473758E+01 O 0.396307E+01 0.112699E+02 0.787861E+01 O 0.860802E+01 0.322296E+01 0.787861E+01 O 0.396307E+01 0.481915E+01 0.914625E+01 O 0.860802E+01 0.128645E+02 0.914625E+01 O 0.318736E+01 0.125668E+01 0.558030E+01 O 0.783324E+01 0.930201E+01 0.558030E+01 O 0.207536E+01 0.100921E+02 0.207359E+01 O 0.671938E+01 0.204673E+01 0.207359E+01 Si 0.288916E+00 0.804533E+01 0.340456E+01 Si 0.493387E+01 0.000000E+00 0.340456E+01 Si 0.213389E+01 0.122772E+02 -0.418803E-01 Si 0.677884E+01 0.423184E+01 -0.418803E-01 Si 0.213389E+01 0.381349E+01 0.685203E+01 Si 0.677884E+01 0.118588E+02 0.685203E+01 ATOMIC_VELOCITIES O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 Si 0.000000E+00 0.000000E+00 0.000000E+00 Si 0.000000E+00 0.000000E+00 0.000000E+00 Si 0.000000E+00 0.000000E+00 0.000000E+00 Si 0.000000E+00 0.000000E+00 0.000000E+00 Si 0.000000E+00 0.000000E+00 0.000000E+00 Si 0.000000E+00 0.000000E+00 0.000000E+00 Forces acting on atoms (au): O -0.128566E-01 0.306614E-01 -0.170002E-01 O -0.127957E-01 0.307824E-01 -0.168760E-01 O 0.406041E-01 0.985209E-03 -0.163250E-01 O 0.407371E-01 0.752345E-03 -0.160589E-01 O -0.274142E-01 -0.303708E-01 -0.188720E-01 O -0.274089E-01 -0.303832E-01 -0.188165E-01 O -0.274198E-01 0.303578E-01 0.189272E-01 O -0.274197E-01 0.303578E-01 0.189273E-01 O -0.130422E-01 -0.304081E-01 0.171544E-01 O -0.131034E-01 -0.302872E-01 0.172789E-01 O 0.410605E-01 -0.124568E-03 0.155646E-01 O 0.411050E-01 -0.212653E-04 0.154966E-01 Si -0.116284E-01 -0.465282E-03 0.461073E-04 Si -0.118000E-01 -0.401257E-03 0.228212E-03 Si 0.532345E-02 -0.279822E-02 -0.128402E-01 Si 0.540071E-02 -0.287715E-02 -0.129518E-01 Si 0.530349E-02 0.207734E-02 0.131898E-01 Si 0.535446E-02 0.216270E-02 0.129276E-01 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.00 0.0000 2 0.00 0.0000 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 0 0.00000 0.0 0.0 0.00000 0.00000 0.00000 0.00000 0.0000 0.0000 0.0000 0.0000 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1 9.19692 0.0 0.0 52.58108 52.58108 52.58108 61.77800 0.0000 0.0000 0.0000 0.0000 2 22.75379 0.0 0.0 25.74921 25.74921 25.74921 48.50300 0.0000 0.0000 0.0000 0.0000 3 35.34382 0.0 0.0 -10.86446 -10.86446 -10.86446 24.47936 0.0000 0.0000 0.0000 0.0000 4 43.09853 0.0 0.0 -50.87737 -50.87737 -50.87737 -7.77884 0.0000 0.0000 0.0000 0.0000 5 44.62193 0.0 0.0 -88.14413 -88.14413 -88.14413 -43.52221 0.0000 0.0000 0.0000 0.0000 6 40.79485 0.0 0.0 -118.73736 -118.73736 -118.73736 -77.94251 0.0000 0.0000 0.0000 0.0000 7 33.90421 0.0 0.0 -141.64305 -141.64305 -141.64305 -107.73884 0.0000 0.0000 0.0000 0.0000 8 26.29848 0.0 0.0 -157.86551 -157.86551 -157.86551 -131.56703 0.0000 0.0000 0.0000 0.0000 9 19.53173 0.0 0.0 -169.14857 -169.14857 -169.14857 -149.61685 0.0000 0.0000 0.0000 0.0000 10 14.24474 0.0 0.0 -177.13567 -177.13567 -177.13567 -162.89093 0.0000 0.0000 0.0000 0.0000 11 10.44351 0.0 0.0 -183.04140 -183.04140 -183.04140 -172.59789 0.0000 0.0000 0.0000 0.0000 12 7.83290 0.0 0.0 -187.63420 -187.63420 -187.63420 -179.80130 0.0000 0.0000 0.0000 0.0000 13 6.05414 0.0 0.0 -191.34658 -191.34658 -191.34658 -185.29244 0.0000 0.0000 0.0000 0.0000 14 4.80650 0.0 0.0 -194.40548 -194.40548 -194.40548 -189.59898 0.0000 0.0000 0.0000 0.0000 15 3.88392 0.0 0.0 -196.93468 -196.93468 -196.93468 -193.05076 0.0000 0.0000 0.0000 0.0000 16 3.16506 0.0 0.0 -199.01710 -199.01710 -199.01710 -195.85204 0.0000 0.0000 0.0000 0.0000 17 2.58645 0.0 0.0 -200.72367 -200.72367 -200.72367 -198.13722 0.0000 0.0000 0.0000 0.0000 18 2.11645 0.0 0.0 -202.12140 -202.12140 -202.12140 -200.00495 0.0000 0.0000 0.0000 0.0000 19 1.73703 0.0 0.0 -203.27195 -203.27195 -203.27195 -201.53492 0.0000 0.0000 0.0000 0.0000 * Physical Quantities at step: 20 from rhoofr: total integrated electronic density in g-space = 96.000000 in r-space = 96.000000 total energy = -204.22832 Hartree a.u. kinetic energy = 101.39680 Hartree a.u. electrostatic energy = -198.66298 Hartree a.u. esr = 0.42693 Hartree a.u. eself = 210.64152 Hartree a.u. pseudopotential energy = -96.34873 Hartree a.u. n-l pseudopotential energy = 37.25038 Hartree a.u. exchange-correlation energy = -47.86379 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -25.22 -24.64 -24.36 -23.93 -23.86 -23.47 -23.17 -22.75 -22.33 -22.16 -21.88 -21.12 -12.21 -11.71 -11.32 -10.94 -9.52 -9.47 -9.00 -8.86 -8.71 -8.32 -8.21 -7.50 -7.07 -6.86 -6.66 -6.56 -6.19 -5.83 -5.51 -5.29 -5.00 -4.97 -4.84 -4.40 -4.17 -3.63 -3.24 -2.65 -2.13 -1.42 -0.54 2.79 4.41 7.38 9.39 10.07 Allocated memory (kb) = 24756 CELL_PARAMETERS 9.28990000 0.00000000 0.00000000 0.00000000 16.09066419 0.00000000 0.00000000 0.00000000 10.21470954 System Density [g/cm^3] : 2.6421 Center of mass square displacement (a.u.): 0.000000 ATOMIC_POSITIONS O 0.318829E+01 0.148324E+02 0.122883E+01 O 0.783231E+01 0.678704E+01 0.122883E+01 O 0.207443E+01 0.599538E+01 0.473758E+01 O 0.672031E+01 0.140423E+02 0.473758E+01 O 0.396307E+01 0.112699E+02 0.787861E+01 O 0.860802E+01 0.322296E+01 0.787861E+01 O 0.396307E+01 0.481915E+01 0.914625E+01 O 0.860802E+01 0.128645E+02 0.914625E+01 O 0.318736E+01 0.125668E+01 0.558030E+01 O 0.783324E+01 0.930201E+01 0.558030E+01 O 0.207536E+01 0.100921E+02 0.207359E+01 O 0.671938E+01 0.204673E+01 0.207359E+01 Si 0.288916E+00 0.804533E+01 0.340456E+01 Si 0.493387E+01 0.000000E+00 0.340456E+01 Si 0.213389E+01 0.122772E+02 -0.418803E-01 Si 0.677884E+01 0.423184E+01 -0.418803E-01 Si 0.213389E+01 0.381349E+01 0.685203E+01 Si 0.677884E+01 0.118588E+02 0.685203E+01 ATOMIC_VELOCITIES O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 Si 0.000000E+00 0.000000E+00 0.000000E+00 Si 0.000000E+00 0.000000E+00 0.000000E+00 Si 0.000000E+00 0.000000E+00 0.000000E+00 Si 0.000000E+00 0.000000E+00 0.000000E+00 Si 0.000000E+00 0.000000E+00 0.000000E+00 Si 0.000000E+00 0.000000E+00 0.000000E+00 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.00 0.0000 2 0.00 0.0000 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 20 1.43420 0.0 0.0 -204.22832 -204.22832 -204.22832 -202.79412 0.0000 0.0000 0.0000 0.0000 writing restart file: /scratch_local/acv0/espresso-serial/tmp//sio2_91.save restart file written in 0.122 sec. Averaged Physical Quantities accomulated this run ekinc : 16.69246 16.69246 (AU) ekin : 136.81538 136.81538 (AU) epot : -308.50900 -308.50900 (AU) total energy : -139.94053 -139.94053 (AU) temperature : 0.00000 0.00000 (K ) enthalpy : -139.94053 -139.94053 (AU) econs : -139.94053 -139.94053 (AU) pressure : 0.00000 0.00000 (Gpa) volume : 1526.90154 1526.90154 (AU) initialize : 5.02s CPU total_time : 11.13s CPU ( 20 calls, 0.556 s avg) formf : 0.33s CPU rhoofr : 1.79s CPU ( 21 calls, 0.085 s avg) vofrho : 0.91s CPU ( 21 calls, 0.043 s avg) dforce : 2.36s CPU ( 504 calls, 0.005 s avg) calphi : 0.13s CPU ( 21 calls, 0.006 s avg) ortho : 0.64s CPU ( 21 calls, 0.030 s avg) ortho_iter : 0.06s CPU ( 21 calls, 0.003 s avg) rsg : 0.02s CPU ( 21 calls, 0.001 s avg) rhoset : 0.08s CPU ( 21 calls, 0.004 s avg) updatc : 0.06s CPU ( 21 calls, 0.003 s avg) gram : 0.05s CPU newd : 5.63s CPU ( 21 calls, 0.268 s avg) calbec : 0.06s CPU ( 22 calls, 0.003 s avg) prefor : 0.03s CPU ( 21 calls, 0.001 s avg) strucf : 0.00s CPU rhov : 0.68s CPU ( 21 calls, 0.032 s avg) nlsm1 : 0.41s CPU ( 64 calls, 0.006 s avg) fft : 0.85s CPU ( 84 calls, 0.010 s avg) ffts : 0.09s CPU ( 42 calls, 0.002 s avg) fftw : 1.99s CPU ( 1512 calls, 0.001 s avg) fftb : 2.86s CPU ( 4662 calls, 0.001 s avg) CP : 16.27s CPU time, 16.59s wall time This run was terminated on: 22:23:46 5Sep2009 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=