mirror of https://gitlab.com/QEF/q-e.git
900 lines
39 KiB
Plaintext
900 lines
39 KiB
Plaintext
=------------------------------------------------------------------------------=
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CP: variable-cell Car-Parrinello molecular dynamics
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using norm-conserving and ultrasoft Vanderbilt pseudopotentials
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Version: 4.0 - Mon Oct 8 02:36:14 CEST 2007
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Authors: Alfredo Pasquarello, Kari Laasonen, Andrea Trave, Roberto Car,
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Paolo Giannozzi, Nicola Marzari, Carlo Cavazzoni, Guido Chiarotti,
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Sandro Scandolo, Paolo Focher, Gerardo Ballabio, and others
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=------------------------------------------------------------------------------=
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This run was started on: 4:17:51 21Dec2007
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Serial Build
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Job Title: Water 32 molecules
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Atomic Pseudopotentials Parameters
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----------------------------------
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Reading pseudopotential for specie # 1 from file :
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/home/giannozz/espresso/pseudo/O.BLYP.UPF
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file type is 20: UPF
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Type is NC and NONLOCAL.
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Local component is ..... : 1
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Non local components are : 0
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Pseudo charge : 6.000
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Pseudopotentials Grid : Channels = 2, Mesh = 631
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point radius vloc ( vnl - vloc )
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1 0.781250E-03 -0.253772E+02 0.392686E-02
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157 0.116993E-01 -0.239772E+02 0.588100E-01
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315 0.181383E+00 -0.201489E+02 0.915268E+00
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631 0.435987E+02 -0.137619E+00 0.000000E+00
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Atomic wavefunction Grid : Channels = 2, Mesh = 631
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Channels occupation number : 2.0000 4.0000
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point radius wavefunction
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1 0.781250E-03 0.255544E-03 0.103901E-05
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157 0.116993E-01 0.382712E-02 0.232913E-03
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315 0.181383E+00 0.605741E-01 0.510268E-01
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631 0.435987E+02 0.000000E+00 0.000000E+00
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Warning XC functionals forced to be: BLYP
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Reading pseudopotential for specie # 2 from file :
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/home/giannozz/espresso/pseudo/H.fpmd.UPF
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file type is 20: UPF
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Type is NC and LOCAL.
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Local component is ..... : 0
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Pseudo charge : 1.000
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Pseudopotentials Grid : Channels = 1, Mesh = 809
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point radius vloc ( vnl - vloc )
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1 0.112299E-02 -0.647505E+01
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202 0.170886E+00 -0.525294E+01
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404 0.266620E+02 -0.375065E-01
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809 0.665464E+06 -0.150271E-05
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Atomic wavefunction Grid : Channels = 1, Mesh = 809
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Channels occupation number : 1.0000
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point radius wavefunction
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1 0.112299E-02 0.000000E+00
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202 0.170886E+00 0.000000E+00
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404 0.266620E+02 0.000000E+00
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809 0.665464E+06 0.000000E+00
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Warning XC functionals forced to be: BLYP
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Main Simulation Parameters (from input)
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---------------------------------------
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Restart Mode = -1 from_scratch
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Number of MD Steps = 10
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Print out every 10 MD Steps
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Reads from unit = 50
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Writes to unit = -1
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MD Simulation time step = 5.00
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Electronic fictitious mass (emass) = 400.00
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emass cut-off = 2.50
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Simulation Cell Parameters (from input)
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external pressure = 0.00 [GPa]
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wmass (read from input) = 70000.00 [AU]
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ibrav = 14
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alat = 18.65000000
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a1 = 18.65000000 0.00000000 0.00000000
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a2 = 0.00000000 18.65000000 0.00000000
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a3 = 0.00000000 0.00000000 18.65000000
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b1 = 0.05361930 0.00000000 0.00000000
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b2 = 0.00000000 0.05361930 0.00000000
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b3 = 0.00000000 0.00000000 0.05361930
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omega = 6486.88962500
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Energy Cut-offs
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---------------
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Ecutwfc = 70.0 Ry, Ecutrho = 280.0 Ry, Ecuts = 280.0 Ry
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Gcutwfc = 24.8 , Gcutrho = 49.7 Gcuts = 49.7
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modified kinetic energy functional, with parameters:
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ecutz = 68.0000 ecsig = 8.0000 ecfix = 68.00
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NOTA BENE: refg, mmx = 0.050000 6720
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Eigenvalues calculated without the kinetic term contribution
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Orthog. with lagrange multipliers : eps = 0.50E-07, max = 15
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Electron dynamics with steepest descent
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Electron dynamics : the temperature is not controlled
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initial random displacement of el. coordinates with amplitude= 0.020000
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Electronic states
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-----------------
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Number of Electron = 256, of States = 128
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Occupation numbers :
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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Exchange and correlations functionals
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-------------------------------------
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Using Local Density Approximation with
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Exchange functional: SLATER
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Correlation functional: LEE, YANG, AND PARR
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Using Generalized Gradient Corrections with
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Exchange functional: BECKE
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Correlation functional: PERDEW AND WANG
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Exchange-correlation = BLYP (1313)
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Wavefunctions will be written to file as Kohn-Sham states
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Ions Simulation Parameters
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--------------------------
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Ions are not allowed to move
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Ionic position (from input)
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sorted by specie, and converted to real a.u. coordinates
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Species 1 atoms = 32 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 0.80 (a.u.)
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6.232830 7.195170 3.174230
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12.460065 1.439780 1.857540
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9.127310 5.132480 18.023360
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15.617510 0.307725 16.570525
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7.765860 2.622190 10.022510
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17.158000 5.121290 13.948335
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17.340770 12.605535 1.018290
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9.692405 10.766645 4.606550
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15.764845 4.304420 4.720315
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13.204200 8.414880 2.055230
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11.743905 12.568235 8.759905
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12.847985 8.258220 15.106500
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17.294145 16.522035 5.125020
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13.539900 17.851780 8.418610
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17.790235 11.743905 11.756960
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1.182410 7.827405 4.970225
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0.164120 2.627785 9.461145
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14.998330 8.159375 9.216830
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13.019565 3.530445 10.878545
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5.423420 9.694270 9.761410
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3.422275 7.405915 14.561920
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4.569250 3.774760 6.479010
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5.710630 2.935510 14.910675
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8.327225 15.645485 4.030265
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3.601315 10.701370 0.091385
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3.504335 18.025225 3.541635
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1.633740 12.433955 7.618525
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4.918005 13.942740 14.694335
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9.703595 11.803585 13.454110
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6.926610 16.342995 9.136635
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14.761475 15.460850 13.155710
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2.678140 18.461635 17.338905
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Species 2 atoms = 64 mass = 1837.29 (a.u.), 1.01 (amu) rcmax = 0.50 (a.u.)
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6.978830 6.266400 1.732585
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5.874750 6.016490 4.610280
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17.540325 3.364460 8.422340
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11.305630 0.160390 2.558780
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13.485815 0.660210 0.492360
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10.182900 3.733730 18.433660
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10.261230 6.096685 16.839085
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15.921505 1.956385 15.815200
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7.928115 0.805680 9.716650
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6.941530 2.877695 11.702875
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13.131465 0.906390 9.155285
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17.489970 4.086215 12.346300
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16.939795 13.687235 2.450610
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11.078100 10.076595 3.578935
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8.230245 9.586100 4.295095
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14.873375 3.026895 3.616235
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17.439615 4.643850 4.045185
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13.978175 7.075810 3.289860
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14.489185 9.811765 1.769885
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13.506330 12.100120 8.418610
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10.839380 11.480940 7.521545
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14.192650 7.443215 14.147890
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13.526845 8.483885 16.807380
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18.286325 15.140070 5.889670
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16.363510 17.221410 6.542420
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15.416090 17.590680 15.265025
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12.008735 16.885710 8.687170
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16.969635 13.207930 12.568235
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2.137290 6.480875 5.835585
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2.195105 8.564080 3.610640
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1.835160 3.476360 9.214965
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16.285180 9.144095 10.130680
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15.789090 7.547655 7.655825
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11.158295 3.448385 10.738670
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13.530575 5.345090 10.479435
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4.602820 11.208650 9.228020
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6.816575 10.279880 10.753590
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4.136570 8.351470 13.025160
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4.237280 5.645355 14.427640
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0.165985 5.915780 14.451885
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5.979190 3.274940 7.694990
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4.304420 2.331250 5.222000
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4.513300 1.915355 15.945750
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6.997480 3.660995 16.231095
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6.484605 15.962535 3.545365
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8.836370 13.834570 3.922095
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0.553905 12.357490 1.128325
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4.975820 9.996400 1.117135
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3.153715 18.431795 1.786670
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1.775480 17.489970 4.172005
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0.300265 12.100120 8.892320
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1.753100 10.703235 6.954585
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5.087720 13.045675 16.341130
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6.622615 13.948335 14.019205
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10.839380 10.399240 14.134835
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10.453325 12.340705 11.840885
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3.246965 9.584235 17.314660
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5.643490 15.028170 9.481660
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7.584955 15.988645 7.348100
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13.129600 14.854725 13.735725
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14.390340 16.053920 11.370905
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0.276020 11.270195 13.174360
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3.420410 16.993880 16.154630
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0.917580 18.452310 17.171055
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Ionic position read from input file
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Cell Dynamics Parameters (from STDIN)
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-------------------------------------
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internal stress tensor calculated
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Starting cell generated from CELLDM
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Constant VOLUME Molecular dynamics
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cell parameters are not allowed to move
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Potentials Parameters
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---------------------
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Ewald sum over 3*3*3 cells
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Verbosity: iprsta = 1
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Simulation dimensions initialization
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------------------------------------
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unit vectors of full simulation cell
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in real space: in reciprocal space (units 2pi/alat):
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1 18.6500 0.0000 0.0000 1.0000 0.0000 0.0000
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2 0.0000 18.6500 0.0000 0.0000 1.0000 0.0000
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3 0.0000 0.0000 18.6500 0.0000 0.0000 1.0000
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Stick Mesh
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----------
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nst = 3881, nstw = 967, nsts = 3881
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PEs n.st n.stw n.sts n.g n.gw n.gs
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1 7761 1933 7761 513171 64085 513171
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0 7761 1933 7761 513171 64085 513171
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Real Mesh
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---------
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Global Dimensions Local Dimensions Processor Grid
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.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
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100 100 100 100 100 100 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 100 100 100
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Local number of cell to store the grid ( nnrx ) = 1000000
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Number of x-y planes for each processors:
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nr3l = 100
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Smooth Real Mesh
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----------------
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Global Dimensions Local Dimensions Processor Grid
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.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
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100 100 100 100 100 100 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 100 100 100
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Local number of cell to store the grid ( nnrx ) = 1000000
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Number of x-y planes for each processors:
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nr3sl = 100
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Reciprocal Space Mesh
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---------------------
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Large Mesh
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PE Global(ngmt) Local(ngm) MaxLocal(ngmx)
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1 256586 256586 256586
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Smooth Mesh
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PE Global(ngst) Local(ngs) MaxLocal(ngsx)
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1 256586 256586 256586
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Wave function Mesh
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PE Global(ngwt) Local(ngw) MaxLocal(ngwx)
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1 32043 32043 32043
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Estimated Sizes of the problem
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------------------------------
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dimension of the problem (byte/pe) : 432551232
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System geometry initialization
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------------------------------
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Scaled positions from standard input
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O 0.334200E+00 0.385800E+00 0.170200E+00
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O 0.668100E+00 0.772000E-01 0.996000E-01
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O 0.489400E+00 0.275200E+00 0.966400E+00
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O 0.837400E+00 0.165000E-01 0.888500E+00
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O 0.416400E+00 0.140600E+00 0.537400E+00
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O 0.920000E+00 0.274600E+00 0.747900E+00
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O 0.929800E+00 0.675900E+00 0.546000E-01
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O 0.519700E+00 0.577300E+00 0.247000E+00
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O 0.845300E+00 0.230800E+00 0.253100E+00
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O 0.708000E+00 0.451200E+00 0.110200E+00
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O 0.629700E+00 0.673900E+00 0.469700E+00
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O 0.688900E+00 0.442800E+00 0.810000E+00
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O 0.927300E+00 0.885900E+00 0.274800E+00
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O 0.726000E+00 0.957200E+00 0.451400E+00
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O 0.953900E+00 0.629700E+00 0.630400E+00
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O 0.634000E-01 0.419700E+00 0.266500E+00
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O 0.880000E-02 0.140900E+00 0.507300E+00
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O 0.804200E+00 0.437500E+00 0.494200E+00
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O 0.698100E+00 0.189300E+00 0.583300E+00
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O 0.290800E+00 0.519800E+00 0.523400E+00
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O 0.183500E+00 0.397100E+00 0.780800E+00
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O 0.245000E+00 0.202400E+00 0.347400E+00
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O 0.306200E+00 0.157400E+00 0.799500E+00
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O 0.446500E+00 0.838900E+00 0.216100E+00
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O 0.193100E+00 0.573800E+00 0.490000E-02
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O 0.187900E+00 0.966500E+00 0.189900E+00
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O 0.876000E-01 0.666700E+00 0.408500E+00
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O 0.263700E+00 0.747600E+00 0.787900E+00
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O 0.520300E+00 0.632900E+00 0.721400E+00
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O 0.371400E+00 0.876300E+00 0.489900E+00
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O 0.791500E+00 0.829000E+00 0.705400E+00
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O 0.143600E+00 0.989900E+00 0.929700E+00
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H 0.374200E+00 0.336000E+00 0.929000E-01
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H 0.315000E+00 0.322600E+00 0.247200E+00
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H 0.940500E+00 0.180400E+00 0.451600E+00
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H 0.606200E+00 0.860000E-02 0.137200E+00
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H 0.723100E+00 0.354000E-01 0.264000E-01
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H 0.546000E+00 0.200200E+00 0.988400E+00
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H 0.550200E+00 0.326900E+00 0.902900E+00
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H 0.853700E+00 0.104900E+00 0.848000E+00
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H 0.425100E+00 0.432000E-01 0.521000E+00
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H 0.372200E+00 0.154300E+00 0.627500E+00
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H 0.704100E+00 0.486000E-01 0.490900E+00
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H 0.937800E+00 0.219100E+00 0.662000E+00
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H 0.908300E+00 0.733900E+00 0.131400E+00
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H 0.594000E+00 0.540300E+00 0.191900E+00
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H 0.441300E+00 0.514000E+00 0.230300E+00
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H 0.797500E+00 0.162300E+00 0.193900E+00
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H 0.935100E+00 0.249000E+00 0.216900E+00
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H 0.749500E+00 0.379400E+00 0.176400E+00
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H 0.776900E+00 0.526100E+00 0.949000E-01
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H 0.724200E+00 0.648800E+00 0.451400E+00
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H 0.581200E+00 0.615600E+00 0.403300E+00
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H 0.761000E+00 0.399100E+00 0.758600E+00
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H 0.725300E+00 0.454900E+00 0.901200E+00
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H 0.980500E+00 0.811800E+00 0.315800E+00
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H 0.877400E+00 0.923400E+00 0.350800E+00
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H 0.826600E+00 0.943200E+00 0.818500E+00
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H 0.643900E+00 0.905400E+00 0.465800E+00
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H 0.909900E+00 0.708200E+00 0.673900E+00
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H 0.114600E+00 0.347500E+00 0.312900E+00
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H 0.117700E+00 0.459200E+00 0.193600E+00
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H 0.984000E-01 0.186400E+00 0.494100E+00
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H 0.873200E+00 0.490300E+00 0.543200E+00
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H 0.846600E+00 0.404700E+00 0.410500E+00
|
|
H 0.598300E+00 0.184900E+00 0.575800E+00
|
|
H 0.725500E+00 0.286600E+00 0.561900E+00
|
|
H 0.246800E+00 0.601000E+00 0.494800E+00
|
|
H 0.365500E+00 0.551200E+00 0.576600E+00
|
|
H 0.221800E+00 0.447800E+00 0.698400E+00
|
|
H 0.227200E+00 0.302700E+00 0.773600E+00
|
|
H 0.890000E-02 0.317200E+00 0.774900E+00
|
|
H 0.320600E+00 0.175600E+00 0.412600E+00
|
|
H 0.230800E+00 0.125000E+00 0.280000E+00
|
|
H 0.242000E+00 0.102700E+00 0.855000E+00
|
|
H 0.375200E+00 0.196300E+00 0.870300E+00
|
|
H 0.347700E+00 0.855900E+00 0.190100E+00
|
|
H 0.473800E+00 0.741800E+00 0.210300E+00
|
|
H 0.297000E-01 0.662600E+00 0.605000E-01
|
|
H 0.266800E+00 0.536000E+00 0.599000E-01
|
|
H 0.169100E+00 0.988300E+00 0.958000E-01
|
|
H 0.952000E-01 0.937800E+00 0.223700E+00
|
|
H 0.161000E-01 0.648800E+00 0.476800E+00
|
|
H 0.940000E-01 0.573900E+00 0.372900E+00
|
|
H 0.272800E+00 0.699500E+00 0.876200E+00
|
|
H 0.355100E+00 0.747900E+00 0.751700E+00
|
|
H 0.581200E+00 0.557600E+00 0.757900E+00
|
|
H 0.560500E+00 0.661700E+00 0.634900E+00
|
|
H 0.174100E+00 0.513900E+00 0.928400E+00
|
|
H 0.302600E+00 0.805800E+00 0.508400E+00
|
|
H 0.406700E+00 0.857300E+00 0.394000E+00
|
|
H 0.704000E+00 0.796500E+00 0.736500E+00
|
|
H 0.771600E+00 0.860800E+00 0.609700E+00
|
|
H 0.148000E-01 0.604300E+00 0.706400E+00
|
|
H 0.183400E+00 0.911200E+00 0.866200E+00
|
|
H 0.492000E-01 0.989400E+00 0.920700E+00
|
|
|
|
|
|
Pseudopotentials initialization
|
|
-------------------------------
|
|
|
|
|
|
Common initialization
|
|
|
|
Specie: 1
|
|
1 indv= 1 ang. mom= 0
|
|
|
|
dion
|
|
3.2390
|
|
|
|
Specie: 2
|
|
|
|
dion
|
|
|
|
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 = 128
|
|
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 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 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= 625.54150
|
|
formf: vps(g=0)= -0.0017634 rhops(g=0)= -0.0009249
|
|
formf: sum_g vps(g)= -6.3380944 sum_g rhops(g)= -1.0527308
|
|
formf: vps(g=0)= -0.0001280 rhops(g=0)= -0.0001542
|
|
formf: sum_g vps(g)= -2.0909089 sum_g rhops(g)= -0.7184255
|
|
|
|
from rhoofr: total integrated electronic density
|
|
in g-space = 256.000000 in r-space = 256.000000
|
|
|
|
ESR (real part of Ewald sum) = 0.10196278D+01
|
|
|
|
1 ******** 0.0 0.0 1588.55259 1588.55259 1588.55259 1717.42413 0.0000 0.0000 0.0000 0.0000
|
|
2 ******** 0.0 0.0 1293.03183 1293.03183 1293.03183 1441.98354 0.0000 0.0000 0.0000 0.0000
|
|
3 ******** 0.0 0.0 980.36223 980.36223 980.36223 1134.03683 0.0000 0.0000 0.0000 0.0000
|
|
4 ******** 0.0 0.0 682.95085 682.95085 682.95085 826.36496 0.0000 0.0000 0.0000 0.0000
|
|
5 ******** 0.0 0.0 422.76813 422.76813 422.76813 546.45738 0.0000 0.0000 0.0000 0.0000
|
|
6 ******** 0.0 0.0 209.08364 209.08364 209.08364 309.69326 0.0000 0.0000 0.0000 0.0000
|
|
7 78.74755 0.0 0.0 40.93125 40.93125 40.93125 119.67879 0.0000 0.0000 0.0000 0.0000
|
|
8 60.35550 0.0 0.0 -88.24272 -88.24272 -88.24272 -27.88722 0.0000 0.0000 0.0000 0.0000
|
|
9 45.85555 0.0 0.0 -186.42539 -186.42539 -186.42539 -140.56984 0.0000 0.0000 0.0000 0.0000
|
|
|
|
* Physical Quantities at step: 10
|
|
|
|
Simulated time t = 0.12094422D-02 ps
|
|
|
|
from rhoofr: total integrated electronic density
|
|
in g-space = 256.000000 in r-space = 256.000000
|
|
|
|
|
|
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
|
|
MAIN: 0.347915D+02 0.1D-05 0.744465D+02 0.1D-07 0.891309D+00 0.1D+11
|
|
MAIN: convergence NOT achieved for system relaxation
|
|
|
|
|
|
|
|
total energy = -260.87193 Hartree a.u.
|
|
kinetic energy = 438.25896 Hartree a.u.
|
|
electrostatic energy = -516.70240 Hartree a.u.
|
|
esr = 1.01963 Hartree a.u.
|
|
eself = 625.54150 Hartree a.u.
|
|
pseudopotential energy = -157.80523 Hartree a.u.
|
|
n-l pseudopotential energy = 76.29453 Hartree a.u.
|
|
exchange-correlation energy = -100.91779 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-43.23 -42.62 -41.82 -41.62 -40.99 -40.84 -40.53 -40.38 -40.32 -40.11
|
|
-40.03 -39.80 -39.75 -39.66 -39.26 -39.23 -39.12 -39.01 -38.86 -38.69
|
|
-38.41 -37.57 -37.48 -37.14 -36.82 -36.60 -36.33 -36.15 -35.86 -35.11
|
|
-34.27 -32.48 -13.76 -13.49 -13.14 -12.79 -12.48 -12.01 -11.63 -11.13
|
|
-11.06 -10.73 -10.29 -9.87 -9.64 -9.53 -9.29 -8.91 -8.48 -8.29
|
|
-8.26 -8.06 -7.54 -6.97 -6.71 -6.57 -6.10 -5.82 -5.56 -5.30
|
|
-4.81 -4.76 -4.35 -3.96 -3.85 -3.45 -3.04 -2.67 -2.40 -2.17
|
|
-2.07 -1.85 -1.25 -1.06 -0.68 -0.05 0.09 0.59 1.06 1.21
|
|
1.35 2.34 2.47 2.89 3.08 3.36 3.91 4.33 4.80 5.17
|
|
5.52 5.88 6.16 6.62 6.70 7.75 8.02 8.27 8.81 9.28
|
|
9.68 10.66 10.77 11.27 11.48 11.55 12.20 12.42 13.40 13.68
|
|
13.83 14.25 14.86 15.26 15.90 16.04 16.49 16.74 17.43 17.47
|
|
17.80 18.17 18.57 19.28 19.57 20.03 20.66 21.16
|
|
|
|
Allocated memory (kb) = 483396
|
|
|
|
CELL_PARAMETERS
|
|
18.65000000 0.00000000 0.00000000
|
|
0.00000000 18.65000000 0.00000000
|
|
0.00000000 0.00000000 18.65000000
|
|
|
|
System Density [g/cm^3] : 0.9959
|
|
|
|
|
|
Center of mass square displacement (a.u.): 0.000000
|
|
|
|
Total stress (GPa)
|
|
501.74993337 -0.59898817 -9.87582831
|
|
-0.59898817 492.05038642 4.68539016
|
|
-9.87582831 4.68539016 497.41625231
|
|
ATOMIC_POSITIONS
|
|
O 0.623283E+01 0.719517E+01 0.317423E+01
|
|
O 0.124601E+02 0.143978E+01 0.185754E+01
|
|
O 0.912731E+01 0.513248E+01 0.180234E+02
|
|
O 0.156175E+02 0.307725E+00 0.165705E+02
|
|
O 0.776586E+01 0.262219E+01 0.100225E+02
|
|
O 0.171580E+02 0.512129E+01 0.139483E+02
|
|
O 0.173408E+02 0.126055E+02 0.101829E+01
|
|
O 0.969241E+01 0.107666E+02 0.460655E+01
|
|
O 0.157648E+02 0.430442E+01 0.472031E+01
|
|
O 0.132042E+02 0.841488E+01 0.205523E+01
|
|
O 0.117439E+02 0.125682E+02 0.875990E+01
|
|
O 0.128480E+02 0.825822E+01 0.151065E+02
|
|
O 0.172941E+02 0.165220E+02 0.512502E+01
|
|
O 0.135399E+02 0.178518E+02 0.841861E+01
|
|
O 0.177902E+02 0.117439E+02 0.117570E+02
|
|
O 0.118241E+01 0.782740E+01 0.497023E+01
|
|
O 0.164120E+00 0.262778E+01 0.946114E+01
|
|
O 0.149983E+02 0.815937E+01 0.921683E+01
|
|
O 0.130196E+02 0.353044E+01 0.108785E+02
|
|
O 0.542342E+01 0.969427E+01 0.976141E+01
|
|
O 0.342227E+01 0.740591E+01 0.145619E+02
|
|
O 0.456925E+01 0.377476E+01 0.647901E+01
|
|
O 0.571063E+01 0.293551E+01 0.149107E+02
|
|
O 0.832723E+01 0.156455E+02 0.403026E+01
|
|
O 0.360131E+01 0.107014E+02 0.913850E-01
|
|
O 0.350433E+01 0.180252E+02 0.354163E+01
|
|
O 0.163374E+01 0.124340E+02 0.761852E+01
|
|
O 0.491800E+01 0.139427E+02 0.146943E+02
|
|
O 0.970359E+01 0.118036E+02 0.134541E+02
|
|
O 0.692661E+01 0.163430E+02 0.913664E+01
|
|
O 0.147615E+02 0.154608E+02 0.131557E+02
|
|
O 0.267814E+01 0.184616E+02 0.173389E+02
|
|
H 0.697883E+01 0.626640E+01 0.173258E+01
|
|
H 0.587475E+01 0.601649E+01 0.461028E+01
|
|
H 0.175403E+02 0.336446E+01 0.842234E+01
|
|
H 0.113056E+02 0.160390E+00 0.255878E+01
|
|
H 0.134858E+02 0.660210E+00 0.492360E+00
|
|
H 0.101829E+02 0.373373E+01 0.184337E+02
|
|
H 0.102612E+02 0.609668E+01 0.168391E+02
|
|
H 0.159215E+02 0.195638E+01 0.158152E+02
|
|
H 0.792811E+01 0.805680E+00 0.971665E+01
|
|
H 0.694153E+01 0.287769E+01 0.117029E+02
|
|
H 0.131315E+02 0.906390E+00 0.915528E+01
|
|
H 0.174900E+02 0.408621E+01 0.123463E+02
|
|
H 0.169398E+02 0.136872E+02 0.245061E+01
|
|
H 0.110781E+02 0.100766E+02 0.357893E+01
|
|
H 0.823025E+01 0.958610E+01 0.429509E+01
|
|
H 0.148734E+02 0.302689E+01 0.361623E+01
|
|
H 0.174396E+02 0.464385E+01 0.404519E+01
|
|
H 0.139782E+02 0.707581E+01 0.328986E+01
|
|
H 0.144892E+02 0.981176E+01 0.176988E+01
|
|
H 0.135063E+02 0.121001E+02 0.841861E+01
|
|
H 0.108394E+02 0.114809E+02 0.752154E+01
|
|
H 0.141926E+02 0.744321E+01 0.141479E+02
|
|
H 0.135268E+02 0.848388E+01 0.168074E+02
|
|
H 0.182863E+02 0.151401E+02 0.588967E+01
|
|
H 0.163635E+02 0.172214E+02 0.654242E+01
|
|
H 0.154161E+02 0.175907E+02 0.152650E+02
|
|
H 0.120087E+02 0.168857E+02 0.868717E+01
|
|
H 0.169696E+02 0.132079E+02 0.125682E+02
|
|
H 0.213729E+01 0.648087E+01 0.583559E+01
|
|
H 0.219510E+01 0.856408E+01 0.361064E+01
|
|
H 0.183516E+01 0.347636E+01 0.921496E+01
|
|
H 0.162852E+02 0.914410E+01 0.101307E+02
|
|
H 0.157891E+02 0.754765E+01 0.765582E+01
|
|
H 0.111583E+02 0.344839E+01 0.107387E+02
|
|
H 0.135306E+02 0.534509E+01 0.104794E+02
|
|
H 0.460282E+01 0.112086E+02 0.922802E+01
|
|
H 0.681657E+01 0.102799E+02 0.107536E+02
|
|
H 0.413657E+01 0.835147E+01 0.130252E+02
|
|
H 0.423728E+01 0.564536E+01 0.144276E+02
|
|
H 0.165985E+00 0.591578E+01 0.144519E+02
|
|
H 0.597919E+01 0.327494E+01 0.769499E+01
|
|
H 0.430442E+01 0.233125E+01 0.522200E+01
|
|
H 0.451330E+01 0.191535E+01 0.159457E+02
|
|
H 0.699748E+01 0.366099E+01 0.162311E+02
|
|
H 0.648460E+01 0.159625E+02 0.354536E+01
|
|
H 0.883637E+01 0.138346E+02 0.392209E+01
|
|
H 0.553905E+00 0.123575E+02 0.112832E+01
|
|
H 0.497582E+01 0.999640E+01 0.111713E+01
|
|
H 0.315371E+01 0.184318E+02 0.178667E+01
|
|
H 0.177548E+01 0.174900E+02 0.417200E+01
|
|
H 0.300265E+00 0.121001E+02 0.889232E+01
|
|
H 0.175310E+01 0.107032E+02 0.695458E+01
|
|
H 0.508772E+01 0.130457E+02 0.163411E+02
|
|
H 0.662261E+01 0.139483E+02 0.140192E+02
|
|
H 0.108394E+02 0.103992E+02 0.141348E+02
|
|
H 0.104533E+02 0.123407E+02 0.118409E+02
|
|
H 0.324696E+01 0.958423E+01 0.173147E+02
|
|
H 0.564349E+01 0.150282E+02 0.948166E+01
|
|
H 0.758495E+01 0.159886E+02 0.734810E+01
|
|
H 0.131296E+02 0.148547E+02 0.137357E+02
|
|
H 0.143903E+02 0.160539E+02 0.113709E+02
|
|
H 0.276020E+00 0.112702E+02 0.131744E+02
|
|
H 0.342041E+01 0.169939E+02 0.161546E+02
|
|
H 0.917580E+00 0.184523E+02 0.171711E+02
|
|
|
|
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
|
|
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
|
|
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
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
H 0.000000E+00 0.000000E+00 0.000000E+00
|
|
|
|
Forces acting on atoms (au):
|
|
O -0.545784E-01 0.402626E+00 -0.254578E+00
|
|
O 0.210464E+00 0.878755E+00 0.199173E+00
|
|
O -0.517409E+00 0.243407E+00 0.148430E+00
|
|
O -0.213604E+00 -0.231589E+00 0.625209E+00
|
|
O -0.504092E-01 0.318003E+00 -0.299497E+00
|
|
O -0.787558E+00 -0.665180E-01 -0.493543E-01
|
|
O -0.279483E+00 -0.515391E+00 -0.133809E+00
|
|
O -0.160301E+00 0.535969E+00 0.480331E+00
|
|
O -0.465971E+00 0.141715E+00 0.502408E+00
|
|
O -0.208197E+00 0.665337E-01 -0.284190E+00
|
|
O -0.258199E+00 0.523569E+00 0.284212E+00
|
|
O -0.530875E+00 0.297847E-01 -0.452521E+00
|
|
O 0.705037E-01 0.340085E+00 -0.447636E+00
|
|
O 0.466491E+00 -0.531475E-01 -0.471193E+00
|
|
O -0.194745E+00 -0.109294E+00 -0.891309E+00
|
|
O -0.307372E+00 0.243443E+00 0.436477E+00
|
|
O -0.214321E+00 -0.291843E+00 0.802208E-01
|
|
O -0.769256E+00 -0.317889E+00 0.275064E+00
|
|
O 0.468814E+00 -0.138192E+00 0.165317E+00
|
|
O -0.129325E+00 -0.684093E+00 -0.390327E+00
|
|
O -0.243290E+00 0.214996E+00 0.382854E+00
|
|
O -0.503641E+00 0.633839E+00 0.238932E+00
|
|
O -0.561612E-01 0.991597E-01 -0.709205E+00
|
|
O 0.406205E+00 0.539954E+00 0.528505E+00
|
|
O -0.274155E+00 0.729281E+00 0.167360E+00
|
|
O 0.336973E+00 -0.125527E+00 0.387691E+00
|
|
O 0.332317E+00 0.927695E-01 -0.631225E-01
|
|
O -0.579713E+00 0.301936E+00 -0.378369E+00
|
|
O -0.657293E+00 -0.190896E+00 -0.419939E-01
|
|
O 0.370760E+00 0.319748E+00 0.931609E-02
|
|
O 0.625971E+00 0.224744E+00 0.435920E+00
|
|
O 0.507235E+00 0.532204E+00 0.720660E+00
|
|
H 0.229947E+00 -0.277774E+00 -0.410007E+00
|
|
H -0.833089E-01 -0.298425E+00 0.300739E+00
|
|
H -0.414633E+00 0.308491E+00 -0.361919E+00
|
|
H -0.369595E+00 -0.360329E+00 0.248991E+00
|
|
H 0.280458E+00 -0.175187E+00 -0.355852E+00
|
|
H 0.336217E+00 -0.461831E+00 0.142277E+00
|
|
H 0.273268E+00 0.268210E+00 -0.271335E+00
|
|
H 0.828704E-01 0.582235E+00 -0.263432E+00
|
|
H 0.558187E-01 -0.534973E+00 -0.960732E-01
|
|
H -0.233878E+00 0.905873E-01 0.428537E+00
|
|
H -0.718112E-01 0.424683E+00 0.184887E+00
|
|
H 0.375260E-01 -0.244404E+00 -0.418701E+00
|
|
H -0.992678E-01 0.316777E+00 0.478537E+00
|
|
H 0.365055E+00 -0.208433E+00 -0.316080E+00
|
|
H -0.402718E+00 -0.279570E+00 -0.673904E-01
|
|
H -0.228231E+00 -0.279441E+00 -0.260743E+00
|
|
H 0.493293E+00 0.148406E+00 -0.165699E+00
|
|
H 0.179382E+00 -0.293015E+00 0.319626E+00
|
|
H 0.285899E+00 0.295650E+00 -0.828143E-01
|
|
H 0.525618E+00 -0.129006E+00 -0.283431E-01
|
|
H -0.264229E+00 -0.226805E+00 -0.353811E+00
|
|
H 0.413127E+00 -0.283895E+00 -0.344318E+00
|
|
H 0.214293E+00 0.195618E-01 0.494417E+00
|
|
H 0.313325E+00 -0.432852E+00 0.213629E+00
|
|
H -0.314050E+00 0.284718E+00 0.476527E+00
|
|
H -0.645394E-01 -0.338215E+00 -0.318920E+00
|
|
H -0.467702E+00 -0.301231E+00 0.945194E-01
|
|
H -0.205806E+00 0.414471E+00 0.196596E+00
|
|
H 0.240145E+00 -0.364171E+00 0.309732E+00
|
|
H 0.281168E+00 0.193072E+00 -0.390228E+00
|
|
H 0.457541E+00 0.246293E+00 -0.101396E+00
|
|
H 0.398525E+00 0.295656E+00 0.372385E+00
|
|
H 0.256449E+00 -0.263401E+00 -0.473781E+00
|
|
H -0.495441E+00 -0.350690E-01 -0.702472E-01
|
|
H 0.111174E+00 0.441047E+00 -0.841735E-01
|
|
H -0.279253E+00 0.538003E+00 -0.212560E+00
|
|
H 0.466495E+00 0.224219E+00 0.385415E+00
|
|
H 0.180648E+00 0.349518E+00 -0.333242E+00
|
|
H 0.194287E+00 -0.421079E+00 -0.135762E-01
|
|
H 0.473909E+00 0.198074E+00 0.161499E+00
|
|
H 0.343926E+00 -0.111198E+00 0.276995E+00
|
|
H -0.869415E-01 -0.388331E+00 -0.345578E+00
|
|
H -0.316858E+00 -0.217389E+00 0.261509E+00
|
|
H 0.243054E+00 0.210495E+00 0.298067E+00
|
|
H -0.440382E+00 0.558790E-01 -0.991789E-01
|
|
H 0.163878E+00 -0.434177E+00 -0.355296E-01
|
|
H 0.535400E+00 -0.685857E-01 0.774470E-01
|
|
H 0.437506E+00 -0.230333E+00 0.332058E+00
|
|
H -0.114172E+00 0.148870E+00 -0.547560E+00
|
|
H -0.404548E+00 -0.162825E+00 0.118746E+00
|
|
H -0.367800E+00 -0.118954E+00 0.276732E+00
|
|
H -0.127566E-01 -0.500561E+00 -0.167739E+00
|
|
H 0.696458E-02 -0.332766E+00 0.526666E+00
|
|
H 0.567853E+00 0.957729E-02 -0.297765E+00
|
|
H 0.188621E+00 -0.331095E+00 0.897058E-01
|
|
H 0.228966E+00 0.165108E+00 -0.467712E+00
|
|
H -0.864441E-01 -0.349398E+00 -0.473320E+00
|
|
H -0.375979E+00 -0.399832E+00 0.884304E-01
|
|
H 0.163841E+00 -0.102535E+00 -0.413898E+00
|
|
H -0.507288E+00 -0.198079E+00 0.176753E+00
|
|
H -0.126945E+00 0.166591E+00 -0.508195E+00
|
|
H 0.307768E+00 -0.132006E+00 0.389490E+00
|
|
H 0.134543E+00 -0.241862E+00 -0.213272E+00
|
|
H -0.632626E+00 -0.102260E-01 0.394217E-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
|
|
10 34.79155 0.0 0.0 -260.87193 -260.87193 -260.87193 -226.08038 0.0000 0.0000 0.0000 0.0000
|
|
|
|
|
|
Averaged Physical Quantities
|
|
accomulated this run
|
|
ekinc : 101.89610 101.89610 (AU)
|
|
ekin : 995.48060 995.48060 (AU)
|
|
epot : -569.82242 -569.82242 (AU)
|
|
total energy : 468.21405 468.21405 (AU)
|
|
temperature : 0.00000 0.00000 (K )
|
|
enthalpy : 468.21405 468.21405 (AU)
|
|
econs : 468.21405 468.21405 (AU)
|
|
pressure : 5457.46969 5457.46969 (Gpa)
|
|
volume : 6486.88962 6486.88962 (AU)
|
|
|
|
|
|
initialize : 66.61s CPU
|
|
main_loop : 463.49s CPU ( 10 calls, 46.349 s avg)
|
|
formf : 1.31s CPU
|
|
rhoofr : 146.29s CPU ( 11 calls, 13.299 s avg)
|
|
vofrho : 44.16s CPU ( 11 calls, 4.015 s avg)
|
|
dforce : 278.94s CPU ( 704 calls, 0.396 s avg)
|
|
calphi : 1.57s CPU ( 11 calls, 0.143 s avg)
|
|
ortho : 30.92s CPU ( 11 calls, 2.811 s avg)
|
|
ortho_iter : 0.45s CPU ( 11 calls, 0.041 s avg)
|
|
rhoset : 7.91s CPU ( 11 calls, 0.719 s avg)
|
|
updatc : 6.67s CPU ( 11 calls, 0.606 s avg)
|
|
gram : 13.15s CPU
|
|
prefor : 0.02s CPU
|
|
strucf : 1.16s CPU
|
|
nlsm1 : 2.69s CPU ( 11 calls, 0.245 s avg)
|
|
nlsm2 : 1.55s CPU ( 2 calls, 0.775 s avg)
|
|
fft : 24.47s CPU ( 88 calls, 0.278 s avg)
|
|
fftw : 354.15s CPU ( 2112 calls, 0.168 s avg)
|
|
rsg : 0.17s CPU ( 11 calls, 0.015 s avg)
|
|
|
|
|
|
|
|
CP : 8m52.13s CPU time, 9m23.71s wall time
|
|
|
|
|
|
This run was terminated on: 4:27:14 21Dec2007
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|