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|
=------------------------------------------------------------------------------=
CP: variable-cell Car-Parrinello molecular dynamics
using norm-conserving and ultrasoft Vanderbilt pseudopotentials
Version: 4.0 - Mon Apr 28 15:32:33 CEST 2008
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: 16:11:11 28Apr2008
Serial Build
Job Title: MD Simulation
Atomic Pseudopotentials Parameters
----------------------------------
Reading pseudopotential for specie # 1 from file :
/home/giannozz/espresso/pseudo/O_US.van
file type is 1: Vanderbilt US PP
============================================================
| pseudopotential report for atomic species: 1 |
| pseudo potential version 7 3 2 |
------------------------------------------------------------
| oxygen PBE exchange-corr |
| z = 8. zv( 1) = 6. exfact = 5.00000 |
| ifpcor = 0 atomic energy = -31.58351 Ry |
| index orbital occupation energy |
| 1 200 2.00 -1.76 |
| 2 210 4.00 -0.66 |
| rinner = 0.7000 0.7000 0.7000 |
| new generation scheme: |
| nbeta = 4 kkbeta = 519 rcloc = 1.0000 |
| ibeta l epsilon rcut |
| 1 0 -1.76 1.20 |
| 2 0 -0.66 1.20 |
| 3 1 -1.76 1.20 |
| 4 1 -0.66 1.20 |
============================================================
Reading pseudopotential for specie # 2 from file :
/home/giannozz/espresso/pseudo/H_US.van
file type is 1: Vanderbilt US PP
============================================================
| pseudopotential report for atomic species: 2 |
| pseudo potential version 7 3 2 |
------------------------------------------------------------
| hydrogen PBE exchange-corr |
| z = 1. zv( 2) = 1. exfact = 5.00000 |
| ifpcor = 0 atomic energy = -0.91772 Ry |
| index orbital occupation energy |
| 1 100 1.00 -0.48 |
| rinner = 0.5000 |
| new generation scheme: |
| nbeta = 1 kkbeta = 271 rcloc = 0.6000 |
| ibeta l epsilon rcut |
| 1 0 -0.48 0.80 |
============================================================
Main Simulation Parameters (from input)
---------------------------------------
Restart Mode = 0 reset_counters
Number of MD Steps = 200
Print out every 100 MD Steps
Reads from unit = 50
Writes to unit = 51
MD Simulation time step = 6.00
Electronic fictitious mass (emass) = 350.00
emass cut-off = 3.00
Simulation Cell Parameters (from input)
external pressure = 0.00 [GPa]
wmass (calculated) = 2770.46 [AU]
ibrav = 1
alat = 20.00000000
a1 = 20.00000000 0.00000000 0.00000000
a2 = 0.00000000 20.00000000 0.00000000
a3 = 0.00000000 0.00000000 20.00000000
b1 = 0.05000000 0.00000000 0.00000000
b2 = 0.00000000 0.05000000 0.00000000
b3 = 0.00000000 0.00000000 0.05000000
omega = 8000.00000000
Energy Cut-offs
---------------
Ecutwfc = 25.0 Ry, Ecutrho = 100.0 Ry, Ecuts = 100.0 Ry
Gcutwfc = 15.9 , Gcutrho = 31.8 Gcuts = 31.8
NOTA BENE: refg, mmx = 0.050000 2400
Eigenvalues calculated without the kinetic term contribution
Orthog. with lagrange multipliers : eps = 0.50E-07, max = 250
Electron dynamics with newton equations
Electron dynamics : the temperature is not controlled
Electronic states
-----------------
Number of Electron = 8, of States = 4
Occupation numbers :
2.00 2.00 2.00 2.00
Exchange and correlations functionals
-------------------------------------
Using Local Density Approximation with
Exchange functional: SLATER
Correlation functional: PERDEW AND WANG
Using Generalized Gradient Corrections with
Exchange functional: PERDEW BURKE ERNZERHOF
Correlation functional: PERDEW BURKE ERNZERHOF
Exchange-correlation = PBE (1434)
Ions Simulation Parameters
--------------------------
Ions are allowed to move
Ions dynamics with newton equations
the temperature is computed for 9 degrees of freedom
ion dynamics with fricp = 0.0000 and greasp = 1.0000
Ionic position (from input)
sorted by specie, and converted to real a.u. coordinates
Species 1 atoms = 1 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 0.50 (a.u.)
10.000000 10.000000 10.000000
Species 2 atoms = 2 mass = 3645.78 (a.u.), 2.00 (amu) rcmax = 0.50 (a.u.)
11.732500 9.675700 10.000000
9.675700 11.732500 10.000000
Ionic position will be re-read from restart file
All atoms are allowed to move
Ionic temperature is not controlled
Cell Dynamics Parameters (from STDIN)
-------------------------------------
Starting cell generated from CELLDM
Cell parameters will be re-read from restart file
Constant VOLUME Molecular dynamics
cell parameters are not allowed to move
Verbosity: iprsta = 1
Simulation dimensions initialization
------------------------------------
unit vectors of full simulation cell
in real space: in reciprocal space (units 2pi/alat):
1 20.0000 0.0000 0.0000 1.0000 0.0000 0.0000
2 0.0000 20.0000 0.0000 0.0000 1.0000 0.0000
3 0.0000 0.0000 20.0000 0.0000 0.0000 1.0000
Stick Mesh
----------
nst = 1591, nstw = 397, nsts = 1591
PEs n.st n.stw n.sts n.g n.gw n.gs
1 3181 793 3181 135043 16879 135043
0 3181 793 3181 135043 16879 135043
Real Mesh
---------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
64 64 64 64 64 64 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 64 64 64
Local number of cell to store the grid ( nnrx ) = 262144
Number of x-y planes for each processors:
nr3l = 64
Smooth Real Mesh
----------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
64 64 64 64 64 64 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 64 64 64
Local number of cell to store the grid ( nnrx ) = 262144
Number of x-y planes for each processors:
nr3sl = 64
Small Box Real Mesh
-------------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
10 10 10 10 10 10 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 10 10 10
Local number of cell to store the grid ( nnrx ) = 1000
unit vectors of box grid cell
in real space: in reciprocal space:
3.1250 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 3.1250 0.0000 0.0000 1.0000 0.0000
0.0000 0.0000 3.1250 0.0000 0.0000 1.0000
Reciprocal Space Mesh
---------------------
Large Mesh
PE Global(ngmt) Local(ngm) MaxLocal(ngmx)
1 67522 67522 67522
Smooth Mesh
PE Global(ngst) Local(ngs) MaxLocal(ngsx)
1 67522 67522 67522
Wave function Mesh
PE Global(ngwt) Local(ngw) MaxLocal(ngwx)
1 8440 8440 8440
Small box Mesh
ngb = 243 not distributed to processors
System geometry initialization
------------------------------
Scaled positions from standard input
O 0.500000E+00 0.500000E+00 0.500000E+00
H 0.586625E+00 0.483785E+00 0.500000E+00
H 0.483785E+00 0.586625E+00 0.500000E+00
ibrav = 1 cell parameters
20.00000 0.00000 0.00000
0.00000 20.00000 0.00000
0.00000 0.00000 20.00000
!----------------------------------!
! !
! ADIABATIC SWITCHING OF THE FIELD !
! !
!----------------------------------!
Pseudopotentials initialization
-------------------------------
nlinit nh(is), ngb, is, kkbeta, lmaxq = 8 243 1
519 3
qqq
-0.2814 -0.1752 0.0000 0.0000
-0.1752 -0.1519 0.0000 0.0000
0.0000 0.0000 3.4543 -1.8676
0.0000 0.0000 -1.8676 0.9140
nlinit nh(is), ngb, is, kkbeta, lmaxq = 1 243 2
271 1
qqq
9.4958
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
1.1855 -0.0482 0.0000 0.0000
-0.0482 -0.1194 0.0000 0.0000
0.0000 0.0000 24.3757 -18.2972
0.0000 0.0000 -18.2972 13.6557
Specie: 2
1 indv= 1 ang. mom= 0
dion
3.3279
------------------------DYNAMICS IN THE WANNIER BASIS--------------------------
DYNAMICS PARAMETERS
FICTITIOUS MASS PARAMETER USED FOR SPREAD OPTIMIZATION = 1500.0
TIME STEP USED FOR DAMPED DYNAMICS = 5.0000000
DAMPING COEFFICIENT USED FOR WANNIER FUNCTION SPREAD OPTIMIZATION = 0.3000000
20 STEPS OF DAMPED MOLECULAR DYNAMICS FOR OPTIMIZATION OF THE SPREAD
AVERAGE WANNIER FUNCTION SPREAD WRITTEN TO FORT.24
INDIVIDUAL WANNIER FUNCTION SPREAD WRITTEN TO /h2o_mol.spr
WANNIER CENTERS WRITTEN TO /h2o_mol.wfc
SOME PERTINENT RUN-TIME INFORMATION WRITTEN TO FORT.27
-------------------------------------------------------------------------------
IBRAV SELECTED: 1
WANNIER SETUP : check G vectors and weights
inw = 1: 1 0 0 1.000000
inw = 2: 0 1 0 1.000000
inw = 3: 0 0 1 1.000000
Translations to be done 3
ibrav selected: 1
1 : 1 0 0
2 : 0 1 0
3 : 0 0 1
Translation 1 for 8440 G vectors
Translation 2 for 8440 G vectors
Translation 3 for 8440 G vectors
GRID MAPPING DONE
DYNAMICS IN THE PRESENCE OF AN EXTERNAL ELECTRIC FIELD
POLARIZATION CONTRIBUTION OUTPUT TO FORT.28 IN THE FOLLOWING FORMAT
EFX, EFY, EFZ, ELECTRIC ENTHALPY(ELECTRONIC), ELECTRIC ENTHALPY(IONIC)
E0(x) = 0.0000000
E0(y) = 0.0000000
E0(z) = 0.0000000
E1(x) = 0.0000000
E1(y) = 0.0000000
E1(z) = 0.0050000
FIELD WILL BE TURNED ON ADIBATICALLY OVER 100 STEPS
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
reading restart file: /h2o_mol_50.save
restart file read in 0.019 sec.
formf: eself= 30.31961
formf: vps(g=0)= -0.0002325 rhops(g=0)= -0.0007500
formf: sum_g vps(g)= -0.4490836 sum_g rhops(g)= -4.2852036
formf: vps(g=0)= -0.0000709 rhops(g=0)= -0.0001250
formf: sum_g vps(g)= -0.7398336 sum_g rhops(g)= -0.7142006
Delta V(G=0): 0.000785Ry, 0.021372eV
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1 0.00000 0.0 0.7 -17.20048 -17.20048 -17.20047 -17.20047 0.0000 0.0000 0.0000 0.0000
2 0.00001 0.0 6.0 -17.20016 -17.20016 -17.20008 -17.20007 0.0000 0.0000 0.0000 0.0000
3 0.00006 0.0 16.0 -17.20033 -17.20033 -17.20010 -17.20004 0.0000 0.0000 0.0000 0.0000
4 0.00007 0.0 30.2 -17.20055 -17.20055 -17.20012 -17.20006 0.0000 0.0000 0.0000 0.0000
5 0.00006 0.0 47.6 -17.20082 -17.20082 -17.20014 -17.20008 0.0000 0.0000 0.0000 0.0000
6 0.00006 0.0 67.7 -17.20113 -17.20116 -17.20019 -17.20014 0.0000 0.0000 0.0000 0.0000
7 0.00011 0.0 89.9 -17.20148 -17.20148 -17.20020 -17.20009 0.0000 0.0000 0.0000 0.0000
8 0.00019 0.0 113.9 -17.20188 -17.20188 -17.20025 -17.20007 0.0000 0.0000 0.0000 0.0000
9 0.00026 0.0 139.6 -17.20229 -17.20229 -17.20030 -17.20005 0.0000 0.0000 0.0000 0.0000
10 0.00027 0.0 166.7 -17.20271 -17.20235 -17.19998 -17.19971 0.0000 0.0000 0.0000 0.0000
11 0.00021 0.0 194.7 -17.20313 -17.20258 -17.19980 -17.19959 0.0000 0.0000 0.0000 0.0000
12 0.00020 0.0 222.8 -17.20355 -17.20355 -17.20038 -17.20017 0.0000 0.0000 0.0000 0.0000
13 0.00023 0.0 250.1 -17.20397 -17.20397 -17.20040 -17.20018 0.0000 0.0000 0.0000 0.0000
14 0.00025 0.0 275.3 -17.20435 -17.20435 -17.20043 -17.20018 0.0000 0.0000 0.0000 0.0000
15 0.00025 0.0 297.7 -17.20469 -17.20469 -17.20045 -17.20019 0.0000 0.0000 0.0000 0.0000
16 0.00026 0.0 316.4 -17.20497 -17.20198 -17.19747 -17.19721 0.0000 0.0000 0.0000 0.0000
17 0.00031 0.0 331.2 -17.20522 -17.20132 -17.19660 -17.19629 0.0000 0.0000 0.0000 0.0000
18 0.00039 0.0 342.1 -17.20543 -17.20043 -17.19555 -17.19516 0.0000 0.0000 0.0000 0.0000
19 0.00047 0.0 349.5 -17.20558 -17.20558 -17.20060 -17.20013 0.0000 0.0000 0.0000 0.0000
20 0.00050 0.0 353.8 -17.20566 -17.21349 -17.20845 -17.20795 0.0000 0.0000 0.0000 0.0000
21 0.00037 0.0 355.3 -17.20568 -17.21529 -17.21023 -17.20985 0.0000 0.0000 0.0000 0.0000
22 0.00029 0.0 354.1 -17.20565 -17.20565 -17.20061 -17.20032 0.0000 0.0000 0.0000 0.0000
23 0.00028 0.0 350.3 -17.20559 -17.20559 -17.20060 -17.20032 0.0000 0.0000 0.0000 0.0000
24 0.00025 0.0 343.6 -17.20547 -17.20547 -17.20057 -17.20032 0.0000 0.0000 0.0000 0.0000
25 0.00022 0.0 333.8 -17.20530 -17.20530 -17.20054 -17.20032 0.0000 0.0000 0.0000 0.0000
26 0.00020 0.0 320.7 -17.20508 -17.22794 -17.22336 -17.22317 0.0000 0.0000 0.0000 0.0000
27 0.00019 0.0 304.5 -17.20484 -17.23132 -17.22698 -17.22679 0.0000 0.0000 0.0000 0.0000
28 0.00026 0.0 285.6 -17.20458 -17.20458 -17.20051 -17.20025 0.0000 0.0000 0.0000 0.0000
29 0.00026 0.0 264.8 -17.20429 -17.20430 -17.20052 -17.20026 0.0000 0.0000 0.0000 0.0000
30 0.00022 0.0 243.4 -17.20262 -17.20262 -17.19915 -17.19893 0.0000 0.0000 0.0000 0.0000
31 0.00018 0.0 222.1 -17.20230 -17.24692 -17.24375 -17.24357 0.0000 0.0000 0.0000 0.0000
32 0.00021 0.0 201.4 -17.20200 -17.20200 -17.19913 -17.19892 0.0000 0.0000 0.0000 0.0000
33 0.00023 0.0 181.6 -17.20170 -17.14579 -17.14320 -17.14297 0.0000 0.0000 0.0000 0.0000
34 0.00015 0.0 162.9 -17.20141 -17.13930 -17.13698 -17.13682 0.0000 0.0000 0.0000 0.0000
35 0.00011 0.0 145.1 -17.20112 -17.20113 -17.19906 -17.19895 0.0000 0.0000 0.0000 0.0000
36 0.00008 0.0 128.4 -17.20084 -17.12523 -17.12340 -17.12332 0.0000 0.0000 0.0000 0.0000
37 0.00009 0.0 112.6 -17.20059 -17.20061 -17.19900 -17.19891 0.0000 0.0000 0.0000 0.0000
38 0.00008 0.0 98.0 -17.20037 -17.08727 -17.08588 -17.08580 0.0000 0.0000 0.0000 0.0000
39 0.00010 0.0 84.8 -17.20018 -17.20020 -17.19900 -17.19890 0.0000 0.0000 0.0000 0.0000
40 0.00006 0.0 73.5 -17.20001 -17.09339 -17.09235 -17.09229 0.0000 0.0000 0.0000 0.0000
41 0.00007 0.0 64.3 -17.19987 -17.22867 -17.22776 -17.22769 0.0000 0.0000 0.0000 0.0000
42 0.00005 0.0 57.6 -17.19976 -17.07591 -17.07509 -17.07503 0.0000 0.0000 0.0000 0.0000
43 0.00007 0.0 53.5 -17.19971 -17.06688 -17.06612 -17.06605 0.0000 0.0000 0.0000 0.0000
44 0.00007 0.0 52.0 -17.19969 -17.05767 -17.05693 -17.05686 0.0000 0.0000 0.0000 0.0000
45 0.00006 0.0 53.1 -17.19970 -17.19974 -17.19898 -17.19892 0.0000 0.0000 0.0000 0.0000
46 0.00005 0.0 56.5 -17.19972 -17.03880 -17.03800 -17.03795 0.0000 0.0000 0.0000 0.0000
47 0.00005 0.0 62.2 -17.19980 -17.02924 -17.02836 -17.02830 0.0000 0.0000 0.0000 0.0000
48 0.00006 0.0 70.1 -17.19992 -17.01962 -17.01862 -17.01856 0.0000 0.0000 0.0000 0.0000
49 0.00006 0.0 80.2 -17.20007 -17.00997 -17.00883 -17.00876 0.0000 0.0000 0.0000 0.0000
50 0.00006 0.0 92.5 -17.20024 -16.95031 -16.94899 -16.94893 0.0000 0.0000 0.0000 0.0000
51 0.00006 0.0 106.8 -17.20044 -17.25298 -17.25146 -17.25139 0.0000 0.0000 0.0000 0.0000
52 0.00008 0.0 123.0 -17.20067 -16.98109 -16.97934 -16.97926 0.0000 0.0000 0.0000 0.0000
53 0.00010 0.0 140.8 -17.20094 -16.97164 -16.96963 -16.96954 0.0000 0.0000 0.0000 0.0000
54 0.00011 0.0 159.9 -17.20123 -16.96229 -16.96001 -16.95989 0.0000 0.0000 0.0000 0.0000
55 0.00012 0.0 180.0 -17.20152 -16.89092 -16.88835 -16.88823 0.0000 0.0000 0.0000 0.0000
56 0.00013 0.0 200.7 -17.20183 -17.26643 -17.26357 -17.26344 0.0000 0.0000 0.0000 0.0000
57 0.00016 0.0 221.9 -17.20214 -17.26903 -17.26587 -17.26571 0.0000 0.0000 0.0000 0.0000
58 0.00021 0.0 243.2 -17.20246 -16.85742 -16.85395 -16.85374 0.0000 0.0000 0.0000 0.0000
59 0.00020 0.0 264.5 -17.20278 -16.91804 -16.91428 -16.91407 0.0000 0.0000 0.0000 0.0000
60 0.00020 0.0 285.6 -17.20308 -16.90986 -16.90579 -16.90559 0.0000 0.0000 0.0000 0.0000
61 0.00022 0.0 306.0 -17.20338 -16.82655 -16.82219 -16.82196 0.0000 0.0000 0.0000 0.0000
62 0.00026 0.0 326.0 -17.20522 -16.81850 -16.81386 -16.81360 0.0000 0.0000 0.0000 0.0000
63 0.00027 0.0 344.8 -17.20552 -17.28496 -17.28005 -17.27978 0.0000 0.0000 0.0000 0.0000
64 0.00023 0.0 361.5 -17.20575 -16.80043 -16.79527 -16.79505 0.0000 0.0000 0.0000 0.0000
65 0.00022 0.0 375.4 -17.20594 -16.79199 -16.78664 -16.78642 0.0000 0.0000 0.0000 0.0000
66 0.00022 0.0 386.2 -17.20609 -16.78393 -16.77842 -16.77820 0.0000 0.0000 0.0000 0.0000
67 0.00023 0.0 393.6 -17.20619 -16.77628 -16.77067 -16.77044 0.0000 0.0000 0.0000 0.0000
68 0.00025 0.0 397.5 -17.20626 -16.76906 -16.76340 -16.76315 0.0000 0.0000 0.0000 0.0000
69 0.00026 0.0 397.8 -17.20628 -16.76225 -16.75658 -16.75633 0.0000 0.0000 0.0000 0.0000
70 0.00025 0.0 394.6 -17.20623 -17.29657 -17.29095 -17.29070 0.0000 0.0000 0.0000 0.0000
71 0.00023 0.0 387.7 -17.20610 -16.74982 -16.74429 -16.74406 0.0000 0.0000 0.0000 0.0000
72 0.00023 0.0 377.1 -17.20594 -16.74425 -16.73887 -16.73865 0.0000 0.0000 0.0000 0.0000
73 0.00023 0.0 362.8 -17.20573 -16.73906 -16.73389 -16.73367 0.0000 0.0000 0.0000 0.0000
74 0.00022 0.0 345.0 -17.20546 -16.73427 -16.72935 -16.72914 0.0000 0.0000 0.0000 0.0000
75 0.00020 0.0 324.0 -17.20516 -17.30050 -17.29589 -17.29569 0.0000 0.0000 0.0000 0.0000
76 0.00021 0.0 300.2 -17.20478 -16.72577 -16.72150 -16.72129 0.0000 0.0000 0.0000 0.0000
77 0.00018 0.0 274.0 -17.20438 -16.72212 -16.71821 -16.71803 0.0000 0.0000 0.0000 0.0000
78 0.00018 0.0 246.3 -17.20398 -16.71880 -16.71529 -16.71511 0.0000 0.0000 0.0000 0.0000
79 0.00017 0.0 217.5 -17.20356 -16.71582 -16.71272 -16.71255 0.0000 0.0000 0.0000 0.0000
80 0.00015 0.0 188.4 -17.20313 -17.30142 -17.29873 -17.29858 0.0000 0.0000 0.0000 0.0000
81 0.00011 0.0 159.6 -17.20268 -16.71078 -16.70850 -16.70839 0.0000 0.0000 0.0000 0.0000
82 0.00010 0.0 131.8 -17.20226 -16.70875 -16.70688 -16.70677 0.0000 0.0000 0.0000 0.0000
83 0.00010 0.0 105.5 -17.20187 -16.70700 -16.70550 -16.70540 0.0000 0.0000 0.0000 0.0000
84 0.00008 0.0 81.5 -17.20153 -17.30103 -17.29987 -17.29979 0.0000 0.0000 0.0000 0.0000
85 0.00006 0.0 60.4 -17.20120 -16.70424 -16.70338 -16.70332 0.0000 0.0000 0.0000 0.0000
86 0.00004 0.0 42.7 -17.20093 -16.70325 -16.70264 -16.70260 0.0000 0.0000 0.0000 0.0000
87 0.00003 0.0 28.9 -17.20072 -16.70245 -16.70204 -16.70201 0.0000 0.0000 0.0000 0.0000
88 0.00004 0.0 19.5 -17.20059 -16.70187 -16.70160 -16.70156 0.0000 0.0000 0.0000 0.0000
89 0.00004 0.0 14.4 -17.20053 -16.70147 -16.70127 -16.70122 0.0000 0.0000 0.0000 0.0000
90 0.00004 0.0 13.9 -17.20053 -16.70122 -16.70103 -16.70099 0.0000 0.0000 0.0000 0.0000
91 0.00004 0.0 17.8 -17.20059 -16.70111 -16.70086 -16.70082 0.0000 0.0000 0.0000 0.0000
92 0.00006 0.0 25.9 -17.20072 -16.70113 -16.70076 -16.70070 0.0000 0.0000 0.0000 0.0000
93 0.00009 0.0 37.9 -17.20092 -16.70126 -16.70072 -16.70063 0.0000 0.0000 0.0000 0.0000
94 0.00011 0.0 53.6 -17.20118 -16.70148 -16.70071 -16.70060 0.0000 0.0000 0.0000 0.0000
95 0.00012 0.0 72.5 -17.20147 -16.70175 -16.70072 -16.70060 0.0000 0.0000 0.0000 0.0000
96 0.00013 0.0 94.1 -17.20180 -16.70207 -16.70073 -16.70060 0.0000 0.0000 0.0000 0.0000
97 0.00015 0.0 117.8 -17.20217 -16.70244 -16.70076 -16.70061 0.0000 0.0000 0.0000 0.0000
98 0.00017 0.0 143.0 -17.20258 -17.30284 -17.30081 -17.30063 0.0000 0.0000 0.0000 0.0000
99 0.00019 0.0 168.9 -17.20297 -16.70321 -16.70080 -16.70062 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 100
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20337 Hartree a.u.
kinetic energy = 7.89488 Hartree a.u.
electrostatic energy = -23.63568 Hartree a.u.
esr = 0.00199 Hartree a.u.
eself = 30.31961 Hartree a.u.
pseudopotential energy = -1.77286 Hartree a.u.
n-l pseudopotential energy = 4.52955 Hartree a.u.
exchange-correlation energy = -4.21926 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-25.50 -12.80 -9.50 -7.19
Allocated memory (kb) = 94136
CELL_PARAMETERS
20.00000000 0.00000000 0.00000000
0.00000000 20.00000000 0.00000000
0.00000000 0.00000000 20.00000000
System Density [g/cm^3] : 0.0280
Center of mass square displacement (a.u.): 0.000000
ATOMIC_POSITIONS
O 0.997384E+01 0.997384E+01 0.100000E+02
H 0.117766E+02 0.984081E+01 0.100003E+02
H 0.984085E+01 0.117767E+02 0.999973E+01
ATOMIC_VELOCITIES
O -0.914210E-04 -0.913682E-04 0.233414E-06
H 0.827931E-03 -0.969419E-04 0.842079E-06
H -0.965636E-04 0.827887E-03 -0.270939E-05
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 51.29 0.0014
2 266.63 0.0292
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
100 0.00019 0.0 194.8 -17.20337 -17.30364 -17.30086 -17.30067 0.0000 0.0000 0.0000 0.0000
writing restart file: /h2o_mol_51.save
restart file written in 0.071 sec.
101 0.00028 0.0 220.0 -17.20373 -16.70398 -16.70084 -16.70057 0.0000 0.0000 0.0000 0.0000
102 0.00029 0.0 243.8 -17.20410 -16.70436 -16.70089 -16.70060 0.0000 0.0000 0.0000 0.0000
103 0.00028 0.0 265.6 -17.20444 -16.70471 -16.70092 -16.70064 0.0000 0.0000 0.0000 0.0000
104 0.00027 0.0 285.0 -17.20476 -16.70502 -16.70096 -16.70069 0.0000 0.0000 0.0000 0.0000
105 0.00024 0.0 301.6 -17.20503 -17.30529 -17.30099 -17.30075 0.0000 0.0000 0.0000 0.0000
106 0.00027 0.0 315.3 -17.20522 -16.70546 -16.70096 -16.70069 0.0000 0.0000 0.0000 0.0000
107 0.00024 0.0 325.9 -17.20539 -16.70564 -16.70100 -16.70076 0.0000 0.0000 0.0000 0.0000
108 0.00023 0.0 333.1 -17.20551 -16.70576 -16.70102 -16.70079 0.0000 0.0000 0.0000 0.0000
109 0.00024 0.0 336.9 -17.20557 -16.70583 -16.70103 -16.70079 0.0000 0.0000 0.0000 0.0000
110 0.00026 0.0 337.3 -17.20557 -16.70583 -16.70103 -16.70077 0.0000 0.0000 0.0000 0.0000
111 0.00028 0.0 334.1 -17.20552 -16.70578 -16.70102 -16.70074 0.0000 0.0000 0.0000 0.0000
112 0.00029 0.0 327.6 -17.20542 -16.70568 -16.70102 -16.70072 0.0000 0.0000 0.0000 0.0000
113 0.00031 0.0 318.0 -17.20529 -16.70555 -16.70102 -16.70072 0.0000 0.0000 0.0000 0.0000
114 0.00031 0.0 305.6 -17.20512 -16.70538 -16.70103 -16.70072 0.0000 0.0000 0.0000 0.0000
115 0.00028 0.0 290.9 -17.20490 -16.70516 -16.70102 -16.70074 0.0000 0.0000 0.0000 0.0000
116 0.00024 0.0 274.3 -17.20464 -16.70491 -16.70100 -16.70075 0.0000 0.0000 0.0000 0.0000
117 0.00021 0.0 256.9 -17.20280 -16.70307 -16.69941 -16.69920 0.0000 0.0000 0.0000 0.0000
118 0.00019 0.0 238.9 -17.20253 -16.70280 -16.69939 -16.69921 0.0000 0.0000 0.0000 0.0000
119 0.00017 0.0 220.4 -17.20225 -16.70252 -16.69938 -16.69921 0.0000 0.0000 0.0000 0.0000
120 0.00016 0.0 201.4 -17.20196 -16.70223 -16.69936 -16.69920 0.0000 0.0000 0.0000 0.0000
121 0.00014 0.0 182.4 -17.20166 -16.70193 -16.69933 -16.69919 0.0000 0.0000 0.0000 0.0000
122 0.00013 0.0 163.5 -17.20136 -16.70163 -16.69930 -16.69918 0.0000 0.0000 0.0000 0.0000
123 0.00012 0.0 144.9 -17.20109 -16.70136 -16.69929 -16.69917 0.0000 0.0000 0.0000 0.0000
124 0.00012 0.0 127.1 -17.20083 -16.70110 -16.69929 -16.69917 0.0000 0.0000 0.0000 0.0000
125 0.00010 0.0 110.2 -17.20057 -16.70084 -16.69927 -16.69917 0.0000 0.0000 0.0000 0.0000
126 0.00008 0.0 94.6 -17.20033 -16.70060 -16.69925 -16.69917 0.0000 0.0000 0.0000 0.0000
127 0.00007 0.0 80.5 -17.20011 -16.70039 -16.69924 -16.69917 0.0000 0.0000 0.0000 0.0000
128 0.00007 0.0 68.2 -17.19994 -16.70021 -16.69924 -16.69917 0.0000 0.0000 0.0000 0.0000
129 0.00006 0.0 57.8 -17.19979 -16.70006 -16.69924 -16.69918 0.0000 0.0000 0.0000 0.0000
130 0.00005 0.0 49.7 -17.19967 -16.69994 -16.69923 -16.69918 0.0000 0.0000 0.0000 0.0000
131 0.00004 0.0 43.8 -17.19957 -16.69984 -16.69922 -16.69918 0.0000 0.0000 0.0000 0.0000
132 0.00004 0.0 40.2 -17.19951 -16.69979 -16.69921 -16.69918 0.0000 0.0000 0.0000 0.0000
133 0.00005 0.0 38.8 -17.19950 -16.69978 -16.69922 -16.69918 0.0000 0.0000 0.0000 0.0000
134 0.00006 0.0 39.8 -17.19953 -16.69980 -16.69924 -16.69918 0.0000 0.0000 0.0000 0.0000
135 0.00006 0.0 43.0 -17.19958 -16.69986 -16.69924 -16.69919 0.0000 0.0000 0.0000 0.0000
136 0.00005 0.0 48.6 -17.19966 -16.69994 -16.69924 -16.69919 0.0000 0.0000 0.0000 0.0000
137 0.00006 0.0 56.5 -17.19978 -16.70006 -16.69925 -16.69919 0.0000 0.0000 0.0000 0.0000
138 0.00007 0.0 66.7 -17.19994 -16.70021 -16.69926 -16.69919 0.0000 0.0000 0.0000 0.0000
139 0.00008 0.0 79.1 -17.20014 -16.70041 -16.69928 -16.69920 0.0000 0.0000 0.0000 0.0000
140 0.00009 0.0 93.6 -17.20035 -16.70062 -16.69929 -16.69920 0.0000 0.0000 0.0000 0.0000
141 0.00009 0.0 109.8 -17.20058 -16.70086 -16.69929 -16.69920 0.0000 0.0000 0.0000 0.0000
142 0.00011 0.0 127.6 -17.20085 -16.70112 -16.69930 -16.69919 0.0000 0.0000 0.0000 0.0000
143 0.00014 0.0 146.7 -17.20115 -16.70142 -16.69933 -16.69919 0.0000 0.0000 0.0000 0.0000
144 0.00016 0.0 166.7 -17.20146 -16.70173 -16.69936 -16.69920 0.0000 0.0000 0.0000 0.0000
145 0.00017 0.0 187.5 -17.20178 -16.70205 -16.69938 -16.69921 0.0000 0.0000 0.0000 0.0000
146 0.00017 0.0 208.8 -17.20210 -16.70237 -16.69939 -16.69922 0.0000 0.0000 0.0000 0.0000
147 0.00019 0.0 230.3 -17.20243 -16.70269 -16.69941 -16.69922 0.0000 0.0000 0.0000 0.0000
148 0.00021 0.0 251.8 -17.20276 -16.70302 -16.69944 -16.69923 0.0000 0.0000 0.0000 0.0000
149 0.00022 0.0 272.9 -17.20309 -16.70335 -16.69946 -16.69924 0.0000 0.0000 0.0000 0.0000
150 0.00023 0.0 293.3 -17.20340 -16.70366 -16.69948 -16.69926 0.0000 0.0000 0.0000 0.0000
151 0.00022 0.0 313.0 -17.20524 -16.70551 -16.70105 -16.70082 0.0000 0.0000 0.0000 0.0000
152 0.00023 0.0 331.5 -17.20551 -16.70578 -16.70106 -16.70082 0.0000 0.0000 0.0000 0.0000
153 0.00025 0.0 348.1 -17.20576 -16.70603 -16.70107 -16.70082 0.0000 0.0000 0.0000 0.0000
154 0.00027 0.0 362.3 -17.20598 -16.70624 -16.70108 -16.70081 0.0000 0.0000 0.0000 0.0000
155 0.00028 0.0 373.6 -17.20614 -16.70641 -16.70109 -16.70081 0.0000 0.0000 0.0000 0.0000
156 0.00028 0.0 381.8 -17.20625 -16.70652 -16.70108 -16.70079 0.0000 0.0000 0.0000 0.0000
157 0.00030 0.0 386.6 -17.20631 -16.70658 -16.70107 -16.70077 0.0000 0.0000 0.0000 0.0000
158 0.00032 0.0 387.8 -17.20633 -16.70660 -16.70108 -16.70076 0.0000 0.0000 0.0000 0.0000
159 0.00033 0.0 385.5 -17.20630 -16.70657 -16.70107 -16.70075 0.0000 0.0000 0.0000 0.0000
160 0.00032 0.0 379.6 -17.20620 -16.70647 -16.70106 -16.70074 0.0000 0.0000 0.0000 0.0000
161 0.00030 0.0 370.3 -17.20604 -16.70631 -16.70103 -16.70073 0.0000 0.0000 0.0000 0.0000
162 0.00029 0.0 357.7 -17.20583 -16.70610 -16.70100 -16.70071 0.0000 0.0000 0.0000 0.0000
163 0.00027 0.0 342.0 -17.20559 -17.30586 -17.30098 -17.30071 0.0000 0.0000 0.0000 0.0000
164 0.00029 0.0 323.4 -17.20529 -17.30553 -17.30092 -17.30063 0.0000 0.0000 0.0000 0.0000
165 0.00033 0.0 302.2 -17.20494 -17.30518 -17.30088 -17.30054 0.0000 0.0000 0.0000 0.0000
166 0.00037 0.0 278.8 -17.20453 -16.70478 -16.70081 -16.70043 0.0000 0.0000 0.0000 0.0000
167 0.00026 0.0 253.7 -17.20412 -16.70439 -16.70078 -16.70052 0.0000 0.0000 0.0000 0.0000
168 0.00018 0.0 227.5 -17.20371 -16.70398 -16.70074 -16.70055 0.0000 0.0000 0.0000 0.0000
169 0.00015 0.0 200.6 -17.20330 -16.70356 -16.70070 -16.70055 0.0000 0.0000 0.0000 0.0000
170 0.00015 0.0 173.9 -17.20288 -16.70314 -16.70066 -16.70051 0.0000 0.0000 0.0000 0.0000
171 0.00018 0.0 147.9 -17.20249 -17.30274 -17.30063 -17.30045 0.0000 0.0000 0.0000 0.0000
172 0.00012 0.0 123.5 -17.20209 -16.70232 -16.70056 -16.70043 0.0000 0.0000 0.0000 0.0000
173 0.00015 0.0 101.4 -17.20175 -16.70200 -16.70055 -16.70040 0.0000 0.0000 0.0000 0.0000
174 0.00015 0.0 82.2 -17.20145 -16.90170 -16.90053 -16.90038 0.0000 0.0000 0.0000 0.0000
175 0.00013 0.0 66.6 -17.20120 -16.90145 -16.90050 -16.90037 0.0000 0.0000 0.0000 0.0000
176 0.00012 0.0 54.8 -17.20099 -16.90124 -16.90046 -16.90034 0.0000 0.0000 0.0000 0.0000
177 0.00011 0.0 47.2 -17.20085 -16.90110 -16.90043 -16.90032 0.0000 0.0000 0.0000 0.0000
178 0.00008 0.0 43.9 -17.20078 -16.90104 -16.90041 -16.90033 0.0000 0.0000 0.0000 0.0000
179 0.00007 0.0 44.7 -17.20079 -16.90104 -16.90041 -16.90034 0.0000 0.0000 0.0000 0.0000
180 0.00005 0.0 49.6 -17.20085 -16.90111 -16.90040 -16.90035 0.0000 0.0000 0.0000 0.0000
181 0.00005 0.0 58.4 -17.20099 -17.50124 -17.50041 -17.50036 0.0000 0.0000 0.0000 0.0000
182 0.00011 0.0 71.0 -17.20116 -17.50140 -17.50039 -17.50028 0.0000 0.0000 0.0000 0.0000
183 0.00026 0.0 86.8 -17.20139 -16.70163 -16.70039 -16.70013 0.0000 0.0000 0.0000 0.0000
184 0.00027 0.0 105.6 -17.20159 -16.90185 -16.90035 -16.90008 0.0000 0.0000 0.0000 0.0000
185 0.00023 0.0 126.6 -17.20190 -16.70216 -16.70036 -16.70013 0.0000 0.0000 0.0000 0.0000
186 0.00018 0.0 149.4 -17.20222 -16.70249 -16.70036 -16.70019 0.0000 0.0000 0.0000 0.0000
187 0.00015 0.0 173.1 -17.20257 -16.70284 -16.70038 -16.70023 0.0000 0.0000 0.0000 0.0000
188 0.00015 0.0 197.0 -17.20294 -16.70321 -16.70040 -16.70025 0.0000 0.0000 0.0000 0.0000
189 0.00017 0.0 220.5 -17.20331 -16.70358 -16.70043 -16.70026 0.0000 0.0000 0.0000 0.0000
190 0.00020 0.0 243.0 -17.20367 -17.30393 -17.30047 -17.30028 0.0000 0.0000 0.0000 0.0000
191 0.00019 0.0 263.9 -17.20399 -17.30422 -17.30046 -17.30027 0.0000 0.0000 0.0000 0.0000
192 0.00022 0.0 282.8 -17.20426 -16.70450 -16.70047 -16.70025 0.0000 0.0000 0.0000 0.0000
193 0.00022 0.0 299.3 -17.20451 -16.70478 -16.70051 -16.70029 0.0000 0.0000 0.0000 0.0000
194 0.00024 0.0 313.0 -17.20473 -16.70500 -16.70054 -16.70030 0.0000 0.0000 0.0000 0.0000
195 0.00026 0.0 323.7 -17.20490 -16.70517 -16.70055 -16.70030 0.0000 0.0000 0.0000 0.0000
196 0.00026 0.0 331.1 -17.20501 -16.70528 -16.70056 -16.70030 0.0000 0.0000 0.0000 0.0000
197 0.00026 0.0 335.0 -17.20507 -16.70533 -16.70056 -16.70030 0.0000 0.0000 0.0000 0.0000
198 0.00026 0.0 335.4 -17.20508 -16.70535 -16.70057 -16.70030 0.0000 0.0000 0.0000 0.0000
199 0.00026 0.0 332.3 -17.20506 -17.30532 -17.30059 -17.30032 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 200
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.20497 Hartree a.u.
kinetic energy = 7.80633 Hartree a.u.
electrostatic energy = -23.59375 Hartree a.u.
esr = 0.00118 Hartree a.u.
eself = 30.31961 Hartree a.u.
pseudopotential energy = -1.74434 Hartree a.u.
n-l pseudopotential energy = 4.51370 Hartree a.u.
exchange-correlation energy = -4.18692 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.90 -13.13 -8.82 -7.07
Allocated memory (kb) = 94136
CELL_PARAMETERS
20.00000000 0.00000000 0.00000000
0.00000000 20.00000000 0.00000000
0.00000000 0.00000000 20.00000000
System Density [g/cm^3] : 0.0280
Center of mass square displacement (a.u.): 0.000000
ATOMIC_POSITIONS
O 0.999211E+01 0.999216E+01 0.100000E+02
H 0.118289E+02 0.964196E+01 0.100024E+02
H 0.964243E+01 0.118290E+02 0.999756E+01
ATOMIC_VELOCITIES
O -0.823051E-04 -0.822689E-04 0.643465E-06
H 0.103717E-02 -0.379607E-03 0.377913E-05
H -0.378725E-03 0.103776E-02 -0.892684E-05
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 41.58 0.0001
2 468.23 0.0104
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
200 0.00025 0.0 326.0 -17.20497 -17.30521 -17.30057 -17.30032 0.0000 0.0000 0.0000 0.0000
writing restart file: /h2o_mol_51.save
restart file written in 0.089 sec.
Averaged Physical Quantities
accomulated this run
ekinc : 0.00018 0.00018 (AU)
ekin : 7.82053 7.82053 (AU)
epot : -29.53578 -29.53578 (AU)
total energy : -17.20285 -17.20285 (AU)
temperature : 201.05257 201.05257 (K )
enthalpy : -16.90456 -16.90456 (AU)
econs : -16.90170 -16.90170 (AU)
pressure : 0.00000 0.00000 (Gpa)
volume : 8000.00000 8000.00000 (AU)
initialize : 1.06s CPU
total_time : 106.08s CPU ( 200 calls, 0.530 s avg)
formf : 0.05s CPU
rhoofr : 19.19s CPU ( 200 calls, 0.096 s avg)
vofrho : 64.63s CPU ( 200 calls, 0.323 s avg)
dforce : 10.87s CPU ( 400 calls, 0.027 s avg)
calphi : 0.19s CPU ( 200 calls, 0.001 s avg)
ortho : 0.62s CPU ( 200 calls, 0.003 s avg)
ortho_iter : 0.01s CPU ( 200 calls, 0.000 s avg)
rsg : 0.00s CPU ( 200 calls, 0.000 s avg)
rhoset : 0.05s CPU ( 200 calls, 0.000 s avg)
updatc : 0.03s CPU ( 200 calls, 0.000 s avg)
newd : 0.24s CPU ( 200 calls, 0.001 s avg)
calbec : 0.00s CPU ( 201 calls, 0.000 s avg)
prefor : 0.30s CPU ( 401 calls, 0.001 s avg)
strucf : 0.54s CPU ( 201 calls, 0.003 s avg)
nlfl : 0.00s CPU ( 200 calls, 0.000 s avg)
nlfq : 0.67s CPU ( 200 calls, 0.003 s avg)
rhov : 4.55s CPU ( 200 calls, 0.023 s avg)
nlsm1 : 0.47s CPU ( 601 calls, 0.001 s avg)
nlsm2 : 0.67s CPU ( 200 calls, 0.003 s avg)
fft : 29.04s CPU ( 1800 calls, 0.016 s avg)
ffts : 6.48s CPU ( 400 calls, 0.016 s avg)
fftw : 12.11s CPU ( 1200 calls, 0.010 s avg)
fftb : 0.41s CPU ( 31914 calls, 0.000 s avg)
CP : 1m48.85s CPU time, 1m58.66s wall time
This run was terminated on: 16:13:10 28Apr2008
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JOB DONE.
=------------------------------------------------------------------------------=
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