mirror of https://gitlab.com/QEF/q-e.git
431 lines
20 KiB
Plaintext
431 lines
20 KiB
Plaintext
|
|
Program CP v.4.2 starts on 30Aug2010 at 11:58: 1
|
|
|
|
This program is part of the open-source Quantum ESPRESSO suite
|
|
for quantum simulation of materials; please cite
|
|
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
|
URL http://www.quantum-espresso.org",
|
|
in publications or presentations arising from this work. More details at
|
|
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
|
|
|
Job Title: Silicon vbc
|
|
|
|
|
|
Atomic Pseudopotentials Parameters
|
|
----------------------------------
|
|
|
|
Reading pseudopotential for specie # 1 from file :
|
|
/scratch/daily_test/espresso/pseudo/Si.pz-vbc.UPF
|
|
file type is 20: UPF
|
|
|
|
|
|
Main Simulation Parameters (from input)
|
|
---------------------------------------
|
|
Restart Mode = 1 restart
|
|
Number of MD Steps = 50
|
|
Print out every 50 MD Steps
|
|
Reads from unit = 50
|
|
Writes to unit = 50
|
|
MD Simulation time step = 12.00
|
|
Electronic fictitious mass (emass) = 800.00
|
|
emass cut-off = 2.00
|
|
|
|
Simulation Cell Parameters (from input)
|
|
external pressure = 0.00 [KBar]
|
|
wmass (calculated) = 31117.79 [AU]
|
|
ibrav = 14
|
|
alat = 10.60000000
|
|
a1 = 10.60000000 0.00000000 0.00000000
|
|
a2 = 0.00000000 10.60000000 0.00000000
|
|
a3 = 0.00000000 0.00000000 10.60000000
|
|
|
|
b1 = 0.09433962 0.00000000 0.00000000
|
|
b2 = 0.00000000 0.09433962 0.00000000
|
|
b3 = 0.00000000 0.00000000 0.09433962
|
|
omega = 1191.01600000
|
|
|
|
Energy Cut-offs
|
|
---------------
|
|
Ecutwfc = 16.0 Ry, Ecutrho = 64.0 Ry, Ecuts = 64.0 Ry
|
|
Gcutwfc = 6.7 , Gcutrho = 13.5 Gcuts = 13.5
|
|
modified kinetic energy functional, with parameters:
|
|
ecutz = 12.0000 ecsig = 4.0000 ecfix = 12.00
|
|
NOTA BENE: refg, mmx = 0.050000 2560
|
|
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 = 0.1000 , grease = 1.0000
|
|
Electron dynamics : the temperature is not controlled
|
|
|
|
Electronic states
|
|
-----------------
|
|
Number of Electron = 32, of States = 16
|
|
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
|
|
|
|
|
|
Exchange and correlations functionals
|
|
-------------------------------------
|
|
Using Local Density Approximation with
|
|
Exchange functional: SLATER
|
|
Correlation functional: PERDEW AND ZUNGER
|
|
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
|
EXX-fraction = 0.00
|
|
|
|
|
|
Ions Simulation Parameters
|
|
--------------------------
|
|
Ions are not allowed to move
|
|
Initial random displacement of ionic coordinates
|
|
specie amplitude
|
|
1 0.100000
|
|
Ionic position (from input)
|
|
sorted by specie, and converted to real a.u. coordinates
|
|
Species 1 atoms = 8 mass = 51186.71 (a.u.), 28.08 (amu) rcmax = 0.80 (a.u.)
|
|
0.000000 0.000000 0.000000
|
|
0.000000 5.300000 5.300000
|
|
5.300000 0.000000 5.300000
|
|
5.300000 5.300000 0.000000
|
|
2.650000 2.650000 2.650000
|
|
2.650000 7.950000 7.950000
|
|
7.950000 2.650000 7.950000
|
|
7.950000 7.950000 2.650000
|
|
Ionic position will be re-read from restart file
|
|
|
|
|
|
Cell Dynamics Parameters (from STDIN)
|
|
-------------------------------------
|
|
internal stress tensor calculated
|
|
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 = 2
|
|
|
|
|
|
|
|
Simulation dimensions initialization
|
|
------------------------------------
|
|
|
|
unit vectors of full simulation cell
|
|
in real space: in reciprocal space (units 2pi/alat):
|
|
1 10.6000 0.0000 0.0000 1.0000 0.0000 0.0000
|
|
2 0.0000 10.6000 0.0000 0.0000 1.0000 0.0000
|
|
3 0.0000 0.0000 10.6000 0.0000 0.0000 1.0000
|
|
|
|
Stick Mesh
|
|
----------
|
|
nst = 289, nstw = 73, nsts = 289
|
|
n.st n.stw n.sts n.g n.gw n.gs
|
|
min 577 145 577 10395 1309 10395
|
|
max 577 145 577 10395 1309 10395
|
|
577 145 577 10395 1309 10395
|
|
|
|
|
|
Real Mesh
|
|
---------
|
|
Global Dimensions Local Dimensions Processor Grid
|
|
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
|
27 27 27 27 27 27 1 1 1
|
|
Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 27 27
|
|
Local number of cell to store the grid ( nnrx ) = 19683
|
|
Number of x-y planes for each processors:
|
|
nr3l = 27
|
|
|
|
Smooth Real Mesh
|
|
----------------
|
|
Global Dimensions Local Dimensions Processor Grid
|
|
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
|
27 27 27 27 27 27 1 1 1
|
|
Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 27 27
|
|
Local number of cell to store the grid ( nnrx ) = 19683
|
|
Number of x-y planes for each processors:
|
|
nr3sl = 27
|
|
|
|
Small Box Real Mesh
|
|
-------------------
|
|
Global Dimensions Local Dimensions Processor Grid
|
|
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
|
12 12 12 12 12 12 1 1 1
|
|
Array leading dimensions ( nr1x, nr2x, nr3x ) = 12 12 12
|
|
Local number of cell to store the grid ( nnrx ) = 1728
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
4.7111 0.0000 0.0000 1.0000 0.0000 0.0000
|
|
0.0000 4.7111 0.0000 0.0000 1.0000 0.0000
|
|
0.0000 0.0000 4.7111 0.0000 0.0000 1.0000
|
|
|
|
Reciprocal Space Mesh
|
|
---------------------
|
|
Large Mesh
|
|
Global(ngmt) MinLocal MaxLocal Average
|
|
5198 5198 5198 5198.00
|
|
Smooth Mesh
|
|
Global(ngst) MinLocal MaxLocal Average
|
|
5198 5198 5198 5198.00
|
|
Wave function Mesh
|
|
Global(ngwt) MinLocal MaxLocal Average
|
|
655 655 655 655.00
|
|
|
|
Small box Mesh
|
|
ngb = 448 not distributed to processors
|
|
|
|
|
|
System geometry initialization
|
|
------------------------------
|
|
|
|
Scaled positions from standard input
|
|
Si 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Si 0.000000E+00 0.500000E+00 0.500000E+00
|
|
Si 0.500000E+00 0.000000E+00 0.500000E+00
|
|
Si 0.500000E+00 0.500000E+00 0.000000E+00
|
|
Si 0.250000E+00 0.250000E+00 0.250000E+00
|
|
Si 0.250000E+00 0.750000E+00 0.750000E+00
|
|
Si 0.750000E+00 0.250000E+00 0.750000E+00
|
|
Si 0.750000E+00 0.750000E+00 0.250000E+00
|
|
ibrav = 14 cell parameters
|
|
|
|
10.60000 0.00000 0.00000
|
|
0.00000 10.60000 0.00000
|
|
0.00000 0.00000 10.60000
|
|
|
|
|
|
|
|
Pseudopotentials initialization
|
|
-------------------------------
|
|
|
|
|
|
Common initialization
|
|
|
|
Specie: 1
|
|
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
|
|
0.7619 0.0000
|
|
0.0000 1.8417
|
|
|
|
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: /scratch/daily_test/espresso/tmp//si_50.save
|
|
restart file read in 0.015 sec.
|
|
|
|
|
|
|
|
Randomization of SCALED ionic coordinates
|
|
Species 1 atoms = 8
|
|
Old Positions New Positions
|
|
0.000000 0.000000 0.000000 -0.001316 -0.001836 0.004084
|
|
0.000000 0.500000 0.500000 0.002162 0.500485 0.499564
|
|
0.500000 0.000000 0.500000 0.496402 0.000534 0.501639
|
|
0.500000 0.500000 0.000000 0.497547 0.504549 -0.001038
|
|
0.250000 0.250000 0.250000 0.254071 0.251884 0.254200
|
|
0.250000 0.750000 0.750000 0.249961 0.753345 0.748679
|
|
0.750000 0.250000 0.750000 0.748110 0.250646 0.746835
|
|
0.750000 0.750000 0.250000 0.747664 0.753464 0.252186
|
|
Electronic velocities set to zero
|
|
|
|
formf: eself= 63.83076
|
|
formf: vps(g=0)= -0.0088167 rhops(g=0)= -0.0033585
|
|
formf: sum_g vps(g)= -1.8106621 sum_g rhops(g)= -0.7031023
|
|
Delta V(G=0): 0.054021Ry, 1.469977eV
|
|
WARNING setting to ZERO ions, electrons and cell velocities without
|
|
setting to ZERO all velocities could generate meaningles trajectories
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
|
201 0.00134 0.0 0.0 -31.14256 -31.14256 -31.14256 -31.14122 0.0000 0.0000 0.0000 0.0000
|
|
202 0.00436 0.0 0.0 -31.14751 -31.14751 -31.14751 -31.14316 0.0000 0.0000 0.0000 0.0000
|
|
203 0.00585 0.0 0.0 -31.15150 -31.15150 -31.15150 -31.14565 0.0000 0.0000 0.0000 0.0000
|
|
204 0.00424 0.0 0.0 -31.15166 -31.15166 -31.15166 -31.14742 0.0000 0.0000 0.0000 0.0000
|
|
205 0.00187 0.0 0.0 -31.15010 -31.15010 -31.15010 -31.14823 0.0000 0.0000 0.0000 0.0000
|
|
206 0.00100 0.0 0.0 -31.14973 -31.14973 -31.14973 -31.14873 0.0000 0.0000 0.0000 0.0000
|
|
207 0.00145 0.0 0.0 -31.15086 -31.15086 -31.15086 -31.14941 0.0000 0.0000 0.0000 0.0000
|
|
208 0.00181 0.0 0.0 -31.15201 -31.15201 -31.15201 -31.15020 0.0000 0.0000 0.0000 0.0000
|
|
209 0.00146 0.0 0.0 -31.15226 -31.15226 -31.15226 -31.15080 0.0000 0.0000 0.0000 0.0000
|
|
210 0.00088 0.0 0.0 -31.15205 -31.15205 -31.15205 -31.15117 0.0000 0.0000 0.0000 0.0000
|
|
211 0.00062 0.0 0.0 -31.15208 -31.15208 -31.15208 -31.15146 0.0000 0.0000 0.0000 0.0000
|
|
212 0.00064 0.0 0.0 -31.15240 -31.15240 -31.15240 -31.15176 0.0000 0.0000 0.0000 0.0000
|
|
213 0.00062 0.0 0.0 -31.15265 -31.15265 -31.15265 -31.15203 0.0000 0.0000 0.0000 0.0000
|
|
214 0.00047 0.0 0.0 -31.15270 -31.15270 -31.15270 -31.15223 0.0000 0.0000 0.0000 0.0000
|
|
215 0.00032 0.0 0.0 -31.15269 -31.15269 -31.15269 -31.15237 0.0000 0.0000 0.0000 0.0000
|
|
216 0.00028 0.0 0.0 -31.15277 -31.15277 -31.15277 -31.15249 0.0000 0.0000 0.0000 0.0000
|
|
217 0.00027 0.0 0.0 -31.15289 -31.15289 -31.15289 -31.15262 0.0000 0.0000 0.0000 0.0000
|
|
218 0.00024 0.0 0.0 -31.15296 -31.15296 -31.15296 -31.15272 0.0000 0.0000 0.0000 0.0000
|
|
219 0.00018 0.0 0.0 -31.15297 -31.15297 -31.15297 -31.15279 0.0000 0.0000 0.0000 0.0000
|
|
220 0.00013 0.0 0.0 -31.15299 -31.15299 -31.15299 -31.15285 0.0000 0.0000 0.0000 0.0000
|
|
221 0.00012 0.0 0.0 -31.15303 -31.15303 -31.15303 -31.15291 0.0000 0.0000 0.0000 0.0000
|
|
222 0.00011 0.0 0.0 -31.15307 -31.15307 -31.15307 -31.15296 0.0000 0.0000 0.0000 0.0000
|
|
223 0.00009 0.0 0.0 -31.15309 -31.15309 -31.15309 -31.15300 0.0000 0.0000 0.0000 0.0000
|
|
224 0.00007 0.0 0.0 -31.15309 -31.15309 -31.15309 -31.15303 0.0000 0.0000 0.0000 0.0000
|
|
225 0.00005 0.0 0.0 -31.15310 -31.15310 -31.15310 -31.15305 0.0000 0.0000 0.0000 0.0000
|
|
226 0.00005 0.0 0.0 -31.15312 -31.15312 -31.15312 -31.15307 0.0000 0.0000 0.0000 0.0000
|
|
227 0.00004 0.0 0.0 -31.15314 -31.15314 -31.15314 -31.15309 0.0000 0.0000 0.0000 0.0000
|
|
228 0.00003 0.0 0.0 -31.15314 -31.15314 -31.15314 -31.15311 0.0000 0.0000 0.0000 0.0000
|
|
229 0.00003 0.0 0.0 -31.15314 -31.15314 -31.15314 -31.15312 0.0000 0.0000 0.0000 0.0000
|
|
230 0.00002 0.0 0.0 -31.15315 -31.15315 -31.15315 -31.15313 0.0000 0.0000 0.0000 0.0000
|
|
231 0.00002 0.0 0.0 -31.15316 -31.15316 -31.15316 -31.15314 0.0000 0.0000 0.0000 0.0000
|
|
232 0.00002 0.0 0.0 -31.15316 -31.15316 -31.15316 -31.15314 0.0000 0.0000 0.0000 0.0000
|
|
233 0.00001 0.0 0.0 -31.15316 -31.15316 -31.15316 -31.15315 0.0000 0.0000 0.0000 0.0000
|
|
234 0.00001 0.0 0.0 -31.15316 -31.15316 -31.15316 -31.15315 0.0000 0.0000 0.0000 0.0000
|
|
235 0.00001 0.0 0.0 -31.15317 -31.15317 -31.15317 -31.15316 0.0000 0.0000 0.0000 0.0000
|
|
236 0.00001 0.0 0.0 -31.15317 -31.15317 -31.15317 -31.15316 0.0000 0.0000 0.0000 0.0000
|
|
237 0.00001 0.0 0.0 -31.15317 -31.15317 -31.15317 -31.15316 0.0000 0.0000 0.0000 0.0000
|
|
238 0.00000 0.0 0.0 -31.15317 -31.15317 -31.15317 -31.15317 0.0000 0.0000 0.0000 0.0000
|
|
239 0.00000 0.0 0.0 -31.15317 -31.15317 -31.15317 -31.15317 0.0000 0.0000 0.0000 0.0000
|
|
240 0.00000 0.0 0.0 -31.15317 -31.15317 -31.15317 -31.15317 0.0000 0.0000 0.0000 0.0000
|
|
241 0.00000 0.0 0.0 -31.15317 -31.15317 -31.15317 -31.15317 0.0000 0.0000 0.0000 0.0000
|
|
242 0.00000 0.0 0.0 -31.15317 -31.15317 -31.15317 -31.15317 0.0000 0.0000 0.0000 0.0000
|
|
243 0.00000 0.0 0.0 -31.15317 -31.15317 -31.15317 -31.15317 0.0000 0.0000 0.0000 0.0000
|
|
244 0.00000 0.0 0.0 -31.15317 -31.15317 -31.15317 -31.15317 0.0000 0.0000 0.0000 0.0000
|
|
245 0.00000 0.0 0.0 -31.15317 -31.15317 -31.15317 -31.15317 0.0000 0.0000 0.0000 0.0000
|
|
246 0.00000 0.0 0.0 -31.15317 -31.15317 -31.15317 -31.15317 0.0000 0.0000 0.0000 0.0000
|
|
247 0.00000 0.0 0.0 -31.15318 -31.15318 -31.15318 -31.15317 0.0000 0.0000 0.0000 0.0000
|
|
248 0.00000 0.0 0.0 -31.15318 -31.15318 -31.15318 -31.15317 0.0000 0.0000 0.0000 0.0000
|
|
249 0.00000 0.0 0.0 -31.15318 -31.15318 -31.15318 -31.15317 0.0000 0.0000 0.0000 0.0000
|
|
|
|
* Physical Quantities at step: 250
|
|
|
|
from rhoofr: total integrated electronic density
|
|
in g-space = 32.000000 in r-space = 32.000000
|
|
|
|
|
|
total energy = -31.15318 Hartree a.u.
|
|
kinetic energy = 12.29406 Hartree a.u.
|
|
electrostatic energy = -38.45965 Hartree a.u.
|
|
esr = 0.00000 Hartree a.u.
|
|
eself = 63.83076 Hartree a.u.
|
|
pseudopotential energy = -3.03713 Hartree a.u.
|
|
n-l pseudopotential energy = 7.53721 Hartree a.u.
|
|
exchange-correlation energy = -9.48767 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-7.27 -3.50 -3.47 -3.47 -3.41 -3.39 -3.34 1.20 1.22 1.23
|
|
1.25 1.26 1.30 3.93 4.01 4.03
|
|
|
|
Allocated memory (kb) = 10012
|
|
|
|
CELL_PARAMETERS
|
|
10.60000000 0.00000000 0.00000000
|
|
0.00000000 10.60000000 0.00000000
|
|
0.00000000 0.00000000 10.60000000
|
|
|
|
System Density [g/cm^3] : 2.1136
|
|
|
|
|
|
Center of mass square displacement (a.u.): 0.000417
|
|
|
|
Total stress (GPa)
|
|
-0.80560395 0.08681737 -0.19364123
|
|
0.08681737 -0.79562540 -0.18039923
|
|
-0.19364115 -0.18039969 -0.80971548
|
|
ATOMIC_POSITIONS
|
|
Si -0.139478E-01 -0.194648E-01 0.432858E-01
|
|
Si 0.229173E-01 0.530514E+01 0.529538E+01
|
|
Si 0.526186E+01 0.566500E-02 0.531737E+01
|
|
Si 0.527399E+01 0.534822E+01 -0.110035E-01
|
|
Si 0.269315E+01 0.266997E+01 0.269452E+01
|
|
Si 0.264959E+01 0.798545E+01 0.793599E+01
|
|
Si 0.792997E+01 0.265684E+01 0.791645E+01
|
|
Si 0.792524E+01 0.798671E+01 0.267317E+01
|
|
|
|
ATOMIC_VELOCITIES
|
|
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
|
|
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):
|
|
Si 0.172427E-02 0.600361E-02 -0.164212E-02
|
|
Si -0.115417E-02 0.213115E-02 -0.560284E-03
|
|
Si 0.417159E-02 0.151386E-02 -0.325247E-03
|
|
Si 0.353638E-02 -0.396134E-03 -0.116221E-02
|
|
Si -0.315734E-02 -0.133680E-02 -0.483543E-02
|
|
Si -0.495347E-02 -0.215937E-02 0.273161E-02
|
|
Si 0.108520E-02 -0.973213E-03 0.437963E-02
|
|
Si -0.129051E-02 -0.469772E-02 0.145356E-02
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
|
1 0.00 0.0018
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
|
250 0.00000 0.0 0.0 -31.15318 -31.15318 -31.15318 -31.15317 0.0000 0.0000 0.0000 0.0000
|
|
|
|
writing restart file: /scratch/daily_test/espresso/tmp//si_50.save
|
|
restart file written in 0.030 sec.
|
|
|
|
|
|
|
|
Averaged Physical Quantities
|
|
accomulated this run
|
|
ekinc : 0.58844 0.00058 (AU)
|
|
ekin : 12.96674 12.29563 (AU)
|
|
epot : -50.80654 -50.98546 (AU)
|
|
total energy : -30.28456 -31.15244 (AU)
|
|
temperature : 0.00000 0.00000 (K )
|
|
enthalpy : -30.28456 -31.15244 (AU)
|
|
econs : -30.28456 -31.15244 (AU)
|
|
pressure : 12.42698 -0.78270 (Gpa)
|
|
volume : 1191.01600 1191.01600 (AU)
|
|
|
|
|
|
initialize : 0.26s CPU 0.27s WALL ( 1 calls)
|
|
total_time : 1.65s CPU 1.68s WALL ( 50 calls)
|
|
formf : 0.03s CPU 0.03s WALL ( 1 calls)
|
|
rhoofr : 0.69s CPU 0.69s WALL ( 50 calls)
|
|
vofrho : 0.34s CPU 0.37s WALL ( 50 calls)
|
|
dforce : 0.37s CPU 0.38s WALL ( 400 calls)
|
|
calphi : 0.00s CPU 0.00s WALL ( 50 calls)
|
|
ortho : 0.02s CPU 0.03s WALL ( 50 calls)
|
|
ortho_iter : 0.00s CPU 0.00s WALL ( 50 calls)
|
|
rsg : 0.00s CPU 0.00s WALL ( 50 calls)
|
|
rhoset : 0.01s CPU 0.01s WALL ( 50 calls)
|
|
updatc : 0.01s CPU 0.01s WALL ( 50 calls)
|
|
newd : 0.00s CPU 0.00s WALL ( 50 calls)
|
|
calbec : 0.02s CPU 0.01s WALL ( 51 calls)
|
|
prefor : 0.01s CPU 0.01s WALL ( 51 calls)
|
|
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
nlfl : 0.00s CPU 0.00s WALL ( 50 calls)
|
|
nlfq : 0.05s CPU 0.05s WALL ( 50 calls)
|
|
nlsm1 : 0.02s CPU 0.01s WALL ( 151 calls)
|
|
nlsm2 : 0.05s CPU 0.05s WALL ( 50 calls)
|
|
fft : 0.45s CPU 0.44s WALL ( 600 calls)
|
|
ffts : 0.07s CPU 0.07s WALL ( 100 calls)
|
|
fftw : 0.51s CPU 0.50s WALL ( 1200 calls)
|
|
|
|
|
|
|
|
CP : 1.94s CPU 1.98s WALL
|
|
|
|
|
|
This run was terminated on: 11:58: 3 30Aug2010
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|