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RUNNING , /home/giannozz/q-e-pseudolib/test-suite/..//bin/cp.x -input sio2-us-lda-2.in
Program CP v.6.5 starts on 24Apr2020 at 20:26:57
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);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
MPI processes distributed on 1 nodes
Fft bands division: nmany = 1
Reading input from sio2-us-lda-2.in
Job Title: MD Simulation
Atomic Pseudopotentials Parameters
----------------------------------
Reading pseudopotential for specie # 1 from file :
/home/giannozz/q-e-pseudolib/test-suite/..//pseudo/O.pz-rrkjus.UPF
file type is UPF v.2
Reading pseudopotential for specie # 2 from file :
/home/giannozz/q-e-pseudolib/test-suite/..//pseudo/Si.pz-vbc.UPF
file type is UPF v.2
file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
Main Simulation Parameters (from input)
---------------------------------------
Restart Mode = 0 reset_counters
Number of MD Steps = 50
Print out every 10 MD Steps
Reads from unit = 91
Writes to unit = 92
MD Simulation time step = 15.00
Electronic fictitious mass (emass) = 700.00
emass cut-off = 3.00
Simulation Cell Parameters (from input)
external pressure = 0.00 [KBar]
wmass (calculated) = 49868.25 [AU]
ibrav = 8
alat = 9.28990000
a1 = 9.28990000 0.00000000 0.00000000
a2 = 0.00000000 16.09066419 0.00000000
a3 = 0.00000000 0.00000000 10.21470954
b1 = 0.10764379 0.00000000 0.00000000
b2 = 0.00000000 0.06214784 0.00000000
b3 = 0.00000000 0.00000000 0.09789804
omega = 1526.90153773
Energy Cut-offs
---------------
Ecutwfc = 20.0 Ry, Ecutrho = 150.0 Ry, Ecuts = 80.0 Ry
Gcutwfc = 6.6 , Gcutrho = 18.1 Gcuts = 13.2
modified kinetic energy functional, with parameters:
ecutz = 150.0000 ecsig = 2.0000 ecfix = 16.00
NOTA BENE: refg, mmx = 0.050000 3600
Eigenvalues calculated without the kinetic term contribution
Orthog. with lagrange multipliers : eps = 0.10E-08, max = 300
verlet algorithm for electron dynamics
with friction frice = 0.2000 , grease = 1.0000
Electron dynamics : the temperature is not controlled
Electronic states
-----------------
Number of Electrons= 96, of States = 48
Occupation numbers :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
Exchange and correlations functionals
-------------------------------------
Exchange-correlation= SLA PZ NOGX NOGC
( 1 1 0 0 0 0 0)
Ions Simulation Parameters
--------------------------
Ions are not allowed to move
Ionic position (from input)
sorted by specie, and converted to real a.u. coordinates
Species 1 atoms = 12 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 1.00 (a.u.)
3.188294 14.832370 1.228830
7.832315 6.787040 1.228830
2.074435 5.995380 4.737583
6.720314 14.042319 4.737583
3.963071 11.269898 7.878606
8.608021 3.222959 7.878606
3.963071 4.819153 9.146251
8.608021 12.864483 9.146251
3.187365 1.256681 5.580296
7.833244 9.302011 5.580296
2.075364 10.092062 2.073586
6.719385 2.046732 2.073586
Species 2 atoms = 6 mass = 51040.88 (a.u.), 28.00 (amu) rcmax = 1.00 (a.u.)
0.288916 8.045330 3.404563
4.933866 0.000000 3.404563
2.133890 12.277174 -0.041880
6.778840 4.231844 -0.041880
2.133890 3.813486 6.852027
6.778840 11.858816 6.852027
Ionic position will be re-read from restart file
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: iverbosity = 1
Simulation dimensions initialization
------------------------------------
unit vectors of full simulation cell
in real space: in reciprocal space (units 2pi/alat):
1 9.2899 0.0000 0.0000 1.0000 0.0000 0.0000
2 0.0000 16.0907 0.0000 0.0000 0.5773 0.0000
3 0.0000 0.0000 10.2147 0.0000 0.0000 0.9095
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 1783 951 239 47285 18431 2305
Real Mesh
---------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
40 64 40 40 64 40 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 40 64 40
Local number of cell to store the grid ( nrxx ) = 102400
Number of x-y planes for each processors:
| 64, 40 |
Smooth Real Mesh
----------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
27 45 30 27 45 30 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 45 30
Local number of cell to store the grid ( nrxx ) = 36450
Number of x-y planes for each processors:
| 45, 30 |
Small Box Real Mesh
-------------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
24 24 24 24 24 24 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 24 24 24
Local number of cell to store the grid ( nrxx ) = 13824
unit vectors of box grid cell
in real space: in reciprocal space:
5.5739 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 6.0340 0.0000 0.0000 0.9238 0.0000
0.0000 0.0000 6.1288 0.0000 0.0000 0.9095
Reciprocal Space Mesh
---------------------
Large Mesh
Global(ngm_g) MinLocal MaxLocal Average
23643 23643 23643 23643.00
Smooth Mesh
Global(ngms_g) MinLocal MaxLocal Average
9216 9216 9216 9216.00
Wave function Mesh
Global(ngw_g) MinLocal MaxLocal Average
1153 1153 1153 1153.00
Small box Mesh
ngb = 3183 not distributed to processors
System geometry initialization
------------------------------
cell parameters read from restart file
ibrav = 8 cell parameters
cell at current step : h(t)
9.28990 0.00000 0.00000
0.00000 16.09066 0.00000
0.00000 0.00000 10.21471
cell at previous step : h(t-dt)
9.28990 0.00000 0.00000
0.00000 16.09066 0.00000
0.00000 0.00000 10.21471
unit vectors of box grid cell
in real space: in reciprocal space:
5.5739 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 6.0340 0.0000 0.0000 0.9238 0.0000
0.0000 0.0000 6.1288 0.0000 0.0000 0.9095
Matrix Multiplication Performances
ortho mmul, time for parallel driver = 0.00002 with 1 procs
Constraints matrixes will be distributed block like on
ortho sub-group = 1* 1 procs
Pseudopotentials initialization
-------------------------------
is, nh(is), ngb, kkbeta, lmaxq = 1 8 3183 865 3
qqq
-0.0987 0.4865 0.0000 0.0000
0.4865 -2.1787 0.0000 0.0000
0.0000 0.0000 0.2330 0.2950
0.0000 0.0000 0.2950 0.3737
Common initialization
Specie: 1
1 indv= 1 ang. mom= 0
2 indv= 2 ang. mom= 0
3 indv= 3 ang. mom= 1
4 indv= 3 ang. mom= 1
5 indv= 3 ang. mom= 1
6 indv= 4 ang. mom= 1
7 indv= 4 ang. mom= 1
8 indv= 4 ang. mom= 1
dion
0.4817 -1.2813 0.0000 0.0000
-1.2813 2.3075 0.0000 0.0000
0.0000 0.0000 0.6338 0.8752
0.0000 0.0000 0.8752 1.2039
Specie: 2
1 indv= 1 ang. mom= 0
2 indv= 2 ang. mom= 1
3 indv= 2 ang. mom= 1
4 indv= 2 ang. mom= 1
dion
0.7619 0.0000
0.0000 1.8417
Cell parameters from input file are used in electron mass preconditioning
init_tpiba2= 0.45744371
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
formf: eself= 210.64152
formf: vps(g=0)= -0.0099256 rhops(g=0)= -0.0039295
formf: vps(g=0)= -0.0096973 rhops(g=0)= -0.0037826
formf: vps(g=0)= -0.0093695 rhops(g=0)= -0.0035749
formf: vps(g=0)= -0.0092576 rhops(g=0)= -0.0035049
formf: vps(g=0)= -0.0091550 rhops(g=0)= -0.0034412
formf: sum_g vps(g)= -2.2959144 sum_g rhops(g)= -0.5407261
formf: vps(g=0)= -0.0098400 rhops(g=0)= -0.0026197
formf: vps(g=0)= -0.0096549 rhops(g=0)= -0.0025217
formf: vps(g=0)= -0.0093809 rhops(g=0)= -0.0023832
formf: vps(g=0)= -0.0092851 rhops(g=0)= -0.0023366
formf: vps(g=0)= -0.0091964 rhops(g=0)= -0.0022941
formf: sum_g vps(g)= -2.3753533 sum_g rhops(g)= -0.3604841
Delta V(G=0): 0.197519Ry, 5.374775eV
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1 0.811129645505176 0.0 0.00 -203.362463538474 -203.362463538474 -203.362463538474 -202.551333892969 0.0000 0.0000 0.0000 0.0000
2 1.990930245949194 0.0 0.00 -205.880903913795 -205.880903913795 -205.880903913795 -203.889973667846 0.0000 0.0000 0.0000 0.0000
3 2.427734406843288 0.0 0.00 -208.192369037332 -208.192369037332 -208.192369037332 -205.764634630489 0.0000 0.0000 0.0000 0.0000
4 2.010932031275059 0.0 0.00 -209.493569875877 -209.493569875877 -209.493569875877 -207.482637844602 0.0000 0.0000 0.0000 0.0000
5 1.397882189226507 0.0 0.00 -210.171607161782 -210.171607161782 -210.171607161782 -208.773724972556 0.0000 0.0000 0.0000 0.0000
6 0.979955481958836 0.0 0.00 -210.675190343664 -210.675190343664 -210.675190343664 -209.695234861706 0.0000 0.0000 0.0000 0.0000
7 0.739631104215359 0.0 0.00 -211.116981019313 -211.116981019313 -211.116981019313 -210.377349915098 0.0000 0.0000 0.0000 0.0000
8 0.562435734797053 0.0 0.00 -211.459753866084 -211.459753866084 -211.459753866084 -210.897318131287 0.0000 0.0000 0.0000 0.0000
9 0.398401758659779 0.0 0.00 -211.673409630716 -211.673409630716 -211.673409630716 -211.275007872056 0.0000 0.0000 0.0000 0.0000
10 0.258914249249225 0.0 0.00 -211.789808602572 -211.789808602572 -211.789808602572 -211.530894353323 0.0000 0.0000 0.0000 0.0000
11 0.158594941757680 0.0 0.00 -211.851575459651 -211.851575459651 -211.851575459651 -211.692980517893 0.0000 0.0000 0.0000 0.0000
12 0.095307921430147 0.0 0.00 -211.885550210838 -211.885550210838 -211.885550210838 -211.790242289408 0.0000 0.0000 0.0000 0.0000
13 0.060872097348070 0.0 0.00 -211.912024325484 -211.912024325484 -211.912024325484 -211.851152228136 0.0000 0.0000 0.0000 0.0000
14 0.042762925295951 0.0 0.00 -211.935312450209 -211.935312450209 -211.935312450209 -211.892549524913 0.0000 0.0000 0.0000 0.0000
15 0.030751067923466 0.0 0.00 -211.952533464484 -211.952533464484 -211.952533464484 -211.921782396561 0.0000 0.0000 0.0000 0.0000
16 0.021265335033669 0.0 0.00 -211.963521067825 -211.963521067825 -211.963521067825 -211.942255732791 0.0000 0.0000 0.0000 0.0000
17 0.013982722911819 0.0 0.00 -211.969971990534 -211.969971990534 -211.969971990534 -211.955989267622 0.0000 0.0000 0.0000 0.0000
18 0.008921108150905 0.0 0.00 -211.973816931160 -211.973816931160 -211.973816931160 -211.964895823009 0.0000 0.0000 0.0000 0.0000
19 0.005682457165587 0.0 0.00 -211.976273693724 -211.976273693724 -211.976273693724 -211.970591236559 0.0000 0.0000 0.0000 0.0000
20 0.003695005203339 0.0 0.00 -211.977936792680 -211.977936792680 -211.977936792680 -211.974241787477 0.0000 0.0000 0.0000 0.0000
21 0.002509904753636 0.0 0.00 -211.979190976782 -211.979190976782 -211.979190976782 -211.976681072028 0.0000 0.0000 0.0000 0.0000
22 0.001766894130173 0.0 0.00 -211.980147503343 -211.980147503343 -211.980147503343 -211.978380609213 0.0000 0.0000 0.0000 0.0000
23 0.001229926040069 0.0 0.00 -211.980794225224 -211.980794225224 -211.980794225224 -211.979564299184 0.0000 0.0000 0.0000 0.0000
24 0.000821618080696 0.0 0.00 -211.981188446384 -211.981188446384 -211.981188446384 -211.980366828304 0.0000 0.0000 0.0000 0.0000
25 0.000530832435949 0.0 0.00 -211.981423908581 -211.981423908581 -211.981423908581 -211.980893076145 0.0000 0.0000 0.0000 0.0000
26 0.000340986101053 0.0 0.00 -211.981573898026 -211.981573898026 -211.981573898026 -211.981232911925 0.0000 0.0000 0.0000 0.0000
27 0.000222424121318 0.0 0.00 -211.981675733563 -211.981675733563 -211.981675733563 -211.981453309442 0.0000 0.0000 0.0000 0.0000
28 0.000147803034770 0.0 0.00 -211.981746083287 -211.981746083287 -211.981746083287 -211.981598280253 0.0000 0.0000 0.0000 0.0000
29 0.000100108986768 0.0 0.00 -211.981795776108 -211.981795776108 -211.981795776108 -211.981695667121 0.0000 0.0000 0.0000 0.0000
30 0.000068603897502 0.0 0.00 -211.981830851350 -211.981830851350 -211.981830851350 -211.981762247453 0.0000 0.0000 0.0000 0.0000
31 0.000046543224458 0.0 0.00 -211.981854037885 -211.981854037885 -211.981854037885 -211.981807494661 0.0000 0.0000 0.0000 0.0000
32 0.000030981725405 0.0 0.00 -211.981868767353 -211.981868767353 -211.981868767353 -211.981837785628 0.0000 0.0000 0.0000 0.0000
33 0.000020492797768 0.0 0.00 -211.981878420177 -211.981878420177 -211.981878420177 -211.981857927379 0.0000 0.0000 0.0000 0.0000
34 0.000013584205905 0.0 0.00 -211.981884901169 -211.981884901169 -211.981884901169 -211.981871316963 0.0000 0.0000 0.0000 0.0000
35 0.000008934064168 0.0 0.00 -211.981889071240 -211.981889071240 -211.981889071240 -211.981880137176 0.0000 0.0000 0.0000 0.0000
36 0.000005822052334 0.0 0.00 -211.981891689552 -211.981891689552 -211.981891689552 -211.981885867500 0.0000 0.0000 0.0000 0.0000
37 0.000003879511420 0.0 0.00 -211.981893538321 -211.981893538321 -211.981893538321 -211.981889658810 0.0000 0.0000 0.0000 0.0000
38 0.000002687528802 0.0 0.00 -211.981894956226 -211.981894956226 -211.981894956226 -211.981892268697 0.0000 0.0000 0.0000 0.0000
39 0.000001855525847 0.0 0.00 -211.981895926056 -211.981895926056 -211.981895926056 -211.981894070530 0.0000 0.0000 0.0000 0.0000
40 0.000001226292043 0.0 0.00 -211.981896495867 -211.981896495867 -211.981896495867 -211.981895269575 0.0000 0.0000 0.0000 0.0000
41 0.000000786031675 0.0 0.00 -211.981896833437 -211.981896833437 -211.981896833437 -211.981896047405 0.0000 0.0000 0.0000 0.0000
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
MAIN: 0.786032D-06 0.1D-05 0.337569D-06 0.1D-03 0.000000D+00 0.1D+11
MAIN: convergence achieved for system relaxation
* Physical Quantities at step: 42
total energy = -211.98189705348 Hartree a.u.
kinetic energy = 94.60092 Hartree a.u.
electrostatic energy = -198.25273 Hartree a.u.
esr = 0.42693 Hartree a.u.
eself = 210.64152 Hartree a.u.
pseudopotential energy = -96.26601 Hartree a.u.
n-l pseudopotential energy = 36.46551 Hartree a.u.
exchange-correlation energy = -48.52958 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-23.66 -23.19 -22.79 -22.32 -22.26 -22.23 -21.79 -21.77 -21.75 -21.73
-21.71 -21.70 -11.62 -11.56 -11.39 -10.73 -9.15 -8.69 -8.69 -8.66
-8.64 -8.44 -8.40 -7.74 -6.24 -6.10 -6.08 -6.01 -5.95 -5.69
-5.64 -5.25 -5.20 -4.81 -4.78 -4.41 -4.38 -4.35 -4.18 -4.03
-4.01 -3.97 -3.68 -3.63 -3.26 -3.25 -3.18 -3.00
CELL_PARAMETERS
9.28990000 0.00000000 0.00000000
0.00000000 16.09066419 0.00000000
0.00000000 0.00000000 10.21470954
System Density [g/cm^3] : 2.6420799903
System Volume [A.U.^3] : 1526.9015377315
Center of mass square displacement (a.u.): 0.000000
ATOMIC_POSITIONS
O 0.31882936800000E+01 0.14832370389999E+02 0.12288296100000E+01
O 0.78323146900000E+01 0.67870403900007E+01 0.12288296100000E+01
O 0.20744346700000E+01 0.59953799199995E+01 0.47375824999998E+01
O 0.67203136600000E+01 0.14042318980001E+02 0.47375824999998E+01
O 0.39630713400000E+01 0.11269898260000E+02 0.78786058200001E+01
O 0.86080213400000E+01 0.32229592000001E+01 0.78786058200001E+01
O 0.39630713400000E+01 0.48191526699998E+01 0.91462513300005E+01
O 0.86080213400000E+01 0.12864482670000E+02 0.91462513300005E+01
O 0.31873646900000E+01 0.12566805500000E+01 0.55802960700002E+01
O 0.78332436800000E+01 0.93020105500006E+01 0.55802960700002E+01
O 0.20753636600000E+01 0.10092061950001E+02 0.20735861300005E+01
O 0.67193846700000E+01 0.20467319500004E+01 0.20735861300005E+01
Si 0.28891589000000E+00 0.80453300000003E+01 0.34045628400001E+01
Si 0.49338658900000E+01 0.00000000000000E+00 0.34045628400001E+01
Si 0.21338900300000E+01 0.12277173579999E+02 -0.41880310000003E-01
Si 0.67788400300000E+01 0.42318435800005E+01 -0.41880310000003E-01
Si 0.21338900300000E+01 0.38134864199997E+01 0.68520274699995E+01
Si 0.67788400300000E+01 0.11858816420000E+02 0.68520274699995E+01
ATOMIC_VELOCITIES
O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.00E+00 0.0000E+00
2 0.00E+00 0.0000E+00
42 0.000000507373281 0.0 0.00 -211.981897053482 -211.981897053482 -211.981897053482 -211.981896546108 0.0000 0.0000 0.0000 0.0000
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
MAIN: 0.507373D-06 0.1D-05 0.220045D-06 0.1D-03 0.000000D+00 0.1D+11
MAIN: convergence achieved for system relaxation
writing restart file (with schema): ./sio2_92.save/
restart : 0.00s CPU 0.01s WALL ( 1 calls)
Averaged Physical Quantities
accumulated this run
ekinc : 0.28637 0.28637 (AU)
ekin : 94.99716 94.99716 (AU)
epot : -342.89804 -342.89804 (AU)
total energy : -211.35259 -211.35259 (AU)
temperature : 0.00000 0.00000 (K )
enthalpy : -211.35259 -211.35259 (AU)
econs : -211.35259 -211.35259 (AU)
pressure : 0.00000 0.00000 (Gpa)
volume : 1526.90154 1526.90154 (AU)
Called by MAIN_LOOP:
initialize : 0.51s CPU 0.54s WALL ( 1 calls)
main_loop : 6.22s CPU 6.30s WALL ( 42 calls)
cpr_total : 6.22s CPU 6.33s WALL ( 1 calls)
Called by INIT_RUN:
init_readfil : 0.01s CPU 0.02s WALL ( 1 calls)
Called by CPR:
cpr_md : 6.22s CPU 6.33s WALL ( 42 calls)
move_electro : 5.86s CPU 5.94s WALL ( 42 calls)
Called by move_electrons:
rhoofr : 0.64s CPU 0.65s WALL ( 42 calls)
vofrho : 0.25s CPU 0.28s WALL ( 42 calls)
dforce : 0.80s CPU 0.80s WALL ( 1008 calls)
calphi : 0.06s CPU 0.06s WALL ( 42 calls)
newd : 4.09s CPU 4.12s WALL ( 42 calls)
Called by ortho:
ortho_iter : 0.05s CPU 0.05s WALL ( 42 calls)
rsg : 0.01s CPU 0.01s WALL ( 42 calls)
rhoset : 0.02s CPU 0.02s WALL ( 42 calls)
sigset : 0.02s CPU 0.02s WALL ( 42 calls)
tauset : 0.02s CPU 0.02s WALL ( 42 calls)
ortho : 0.26s CPU 0.26s WALL ( 42 calls)
updatc : 0.02s CPU 0.02s WALL ( 42 calls)
Small boxes:
rhov : 0.24s CPU 0.24s WALL ( 42 calls)
fftb : 2.99s CPU 3.01s WALL ( 18650 calls)
Low-level routines:
prefor : 0.01s CPU 0.01s WALL ( 43 calls)
nlsm1 : 0.06s CPU 0.06s WALL ( 43 calls)
fft : 0.12s CPU 0.13s WALL ( 169 calls)
ffts : 0.02s CPU 0.02s WALL ( 84 calls)
fftw : 0.81s CPU 0.82s WALL ( 3024 calls)
betagx : 0.29s CPU 0.29s WALL ( 1 calls)
qradx : 0.15s CPU 0.15s WALL ( 1 calls)
nlinit : 0.47s CPU 0.47s WALL ( 1 calls)
init_dim : 0.00s CPU 0.01s WALL ( 1 calls)
newnlinit : 0.00s CPU 0.00s WALL ( 1 calls)
from_restart : 0.00s CPU 0.01s WALL ( 1 calls)
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
calbec : 0.06s CPU 0.06s WALL ( 43 calls)
CP : 6.86s CPU 7.01s WALL
This run was terminated on: 20:27: 4 24Apr2020
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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