scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
quantum-espresso/test-suite/cp_sio2/benchmark.out.git.inp=sio2-...

464 lines
21 KiB
Plaintext
Raw Permalink Blame History

Program CP v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:38:42
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/quote
Serial multi-threaded version, running on 4 processor cores
Dumping input parameters
Reading input from sio2-us-lda-1.in
Message from routine read_cards :
DEPRECATED: no units specified in ATOMIC_POSITIONS card
Message from routine read_cards :
ATOMIC_POSITIONS: units set to bohr
Job Title: MD Simulation
Atomic Pseudopotentials Parameters
----------------------------------
Reading pseudopotential for specie # 1 from file :
/home/fs395/scratch/QE/espresso/test-suite/..//pseudo/O.pz-rrkjus.UPF
file type is UPF v.1
file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
Reading pseudopotential for specie # 2 from file :
/home/fs395/scratch/QE/espresso/test-suite/..//pseudo/Si.pz-vbc.UPF
file type is UPF v.1
Main Simulation Parameters (from input)
---------------------------------------
Restart Mode = -1 from_scratch
Number of MD Steps = 20
Print out every 20 MD Steps
Reads from unit = 90
Writes to unit = 91
MD Simulation time step = 5.00
Electronic fictitious mass (emass) = 700.00
emass cut-off = 3.00
Simulation Cell Parameters (from input)
external pressure = 0.00 [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
initial random displacement of el. coordinates with amplitude= 0.010000
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)
Ions Simulation Parameters
--------------------------
Ions are not allowed to move
Ionic position (from input)
sorted by specie, and converted to real a.u. coordinates
Species 1 atoms = 12 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 1.00 (a.u.)
3.188294 14.832370 1.228830
7.832315 6.787040 1.228830
2.074435 5.995380 4.737583
6.720314 14.042319 4.737583
3.963071 11.269898 7.878606
8.608021 3.222959 7.878606
3.963071 4.819153 9.146251
8.608021 12.864483 9.146251
3.187365 1.256681 5.580296
7.833244 9.302011 5.580296
2.075364 10.092062 2.073586
6.719385 2.046732 2.073586
Species 2 atoms = 6 mass = 51040.88 (a.u.), 28.00 (amu) rcmax = 1.00 (a.u.)
0.288916 8.045330 3.404563
4.933866 0.000000 3.404563
2.133890 12.277174 -0.041880
6.778840 4.231844 -0.041880
2.133890 3.813486 6.852027
6.778840 11.858816 6.852027
Ionic position read from input file
Cell Dynamics Parameters (from STDIN)
-------------------------------------
Starting cell generated from CELLDM
Constant VOLUME Molecular dynamics
cell parameters are not allowed to move
Verbosity: 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:
nr3l = 40
Smooth Real Mesh
----------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
27 45 30 27 45 30 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 45 30
Local number of cell to store the grid ( nrxx ) = 36450
Number of x-y planes for each processors:
nr3sl = 30
Small Box Real Mesh
-------------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
24 24 24 24 24 24 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 24 24 24
Local number of cell to store the grid ( 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
------------------------------
ibrav = 8 cell parameters read from input file
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
Pseudopotentials initialization
-------------------------------
nlinit nh(is), ngb, is, kkbeta, lmaxq = 8 3183 1 865 3
qqq
-0.0987 0.4865 0.0000 0.0000
0.4865 -2.1787 0.0000 0.0000
0.0000 0.0000 0.2330 0.2950
0.0000 0.0000 0.2950 0.3737
Common initialization
Specie: 1
1 indv= 1 ang. mom= 0
2 indv= 2 ang. mom= 0
3 indv= 3 ang. mom= 1
4 indv= 3 ang. mom= 1
5 indv= 3 ang. mom= 1
6 indv= 4 ang. mom= 1
7 indv= 4 ang. mom= 1
8 indv= 4 ang. mom= 1
dion
0.4817 -1.2813 0.0000 0.0000
-1.2813 2.3075 0.0000 0.0000
0.0000 0.0000 0.6338 0.8752
0.0000 0.0000 0.8752 1.2039
Specie: 2
1 indv= 1 ang. mom= 0
2 indv= 2 ang. mom= 1
3 indv= 2 ang. mom= 1
4 indv= 2 ang. mom= 1
dion
0.7619 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
Wave Initialization: random initial wave-functions
Occupation number from init
nbnd = 48
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
formf: eself= 210.64152
formf: vps(g=0)= -0.0099256 rhops(g=0)= -0.0039295
formf: sum_g vps(g)= -2.2959144 sum_g rhops(g)= -0.5407261
formf: vps(g=0)= -0.0098400 rhops(g=0)= -0.0026197
formf: sum_g vps(g)= -2.3753533 sum_g rhops(g)= -0.3604841
Delta V(G=0): 0.197519Ry, 5.374775eV
from rhoofr: total integrated electronic density
in g-space = 96.000000 in r-space = 96.000000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1 8.193012436558234 0.0 0.00 -20.900041955293 -20.900041955293 -20.900041955293 -12.707029518735 0.0000 0.0000 0.0000 0.0000
2 19.473752507313129 0.0 0.00 -43.993294672154 -43.993294672154 -43.993294672154 -24.519542164840 0.0000 0.0000 0.0000 0.0000
3 28.541511850153036 0.0 0.00 -73.118034541738 -73.118034541738 -73.118034541738 -44.576522691585 0.0000 0.0000 0.0000 0.0000
4 32.531686946068909 0.0 0.00 -102.215355817244 -102.215355817244 -102.215355817244 -69.683668871175 0.0000 0.0000 0.0000 0.0000
5 31.489033605436472 0.0 0.00 -127.114776653473 -127.114776653473 -127.114776653473 -95.625743048037 0.0000 0.0000 0.0000 0.0000
6 27.130853515129502 0.0 0.00 -146.218135012818 -146.218135012818 -146.218135012818 -119.087281497689 0.0000 0.0000 0.0000 0.0000
7 21.542744785881069 0.0 0.00 -159.931227697718 -159.931227697718 -159.931227697718 -138.388482911837 0.0000 0.0000 0.0000 0.0000
8 16.255471480079965 0.0 0.00 -169.546099270533 -169.546099270533 -169.546099270533 -153.290627790453 0.0000 0.0000 0.0000 0.0000
9 11.995945636556087 0.0 0.00 -176.397091147817 -176.397091147817 -176.397091147817 -164.401145511261 0.0000 0.0000 0.0000 0.0000
10 8.882580159767443 0.0 0.00 -181.496771151164 -181.496771151164 -181.496771151164 -172.614190991396 0.0000 0.0000 0.0000 0.0000
11 6.726961381592686 0.0 0.00 -185.494784451864 -185.494784451864 -185.494784451864 -178.767823070272 0.0000 0.0000 0.0000 0.0000
12 5.258574141907735 0.0 0.00 -188.765526294890 -188.765526294890 -188.765526294890 -183.506952152983 0.0000 0.0000 0.0000 0.0000
13 4.239192225461252 0.0 0.00 -191.512164804806 -191.512164804806 -191.512164804806 -187.272972579345 0.0000 0.0000 0.0000 0.0000
14 3.498757127345367 0.0 0.00 -193.846081274240 -193.846081274240 -193.846081274240 -190.347324146895 0.0000 0.0000 0.0000 0.0000
15 2.931416371299498 0.0 0.00 -195.836207179759 -195.836207179759 -195.836207179759 -192.904790808459 0.0000 0.0000 0.0000 0.0000
16 2.477745837915712 0.0 0.00 -197.534682283579 -197.534682283579 -197.534682283579 -195.056936445663 0.0000 0.0000 0.0000 0.0000
17 2.106433474669167 0.0 0.00 -198.987288460643 -198.987288460643 -198.987288460643 -196.880854985974 0.0000 0.0000 0.0000 0.0000
18 1.800545599648065 0.0 0.00 -200.235820553558 -200.235820553558 -200.235820553558 -198.435274953910 0.0000 0.0000 0.0000 0.0000
19 1.549188114352228 0.0 0.00 -201.317318889739 -201.317318889739 -201.317318889739 -199.768130775387 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 20
total energy = -202.26293047384 Hartree a.u.
kinetic energy = 101.88223 Hartree a.u.
electrostatic energy = -198.29345 Hartree a.u.
esr = 0.42693 Hartree a.u.
eself = 210.64152 Hartree a.u.
pseudopotential energy = -96.76824 Hartree a.u.
n-l pseudopotential energy = 38.56061 Hartree a.u.
exchange-correlation energy = -47.64407 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-26.98 -25.31 -24.09 -23.93 -23.53 -23.31 -23.04 -22.59 -22.29 -21.81
-19.51 -18.07 -12.34 -11.94 -10.81 -10.36 -10.11 -9.28 -9.19 -8.75
-8.30 -8.08 -7.93 -7.44 -6.92 -6.75 -6.66 -6.32 -6.17 -5.81
-5.73 -5.49 -5.33 -5.13 -5.04 -4.59 -4.28 -3.96 -3.81 -2.42
-2.20 -1.14 0.96 3.91 6.90 7.50 7.94 9.29
Allocated memory (kb) = 22144
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 0.14832370390000E+02 0.12288296100000E+01
O 0.78323146900000E+01 0.67870403900000E+01 0.12288296100000E+01
O 0.20744346700000E+01 0.59953799200000E+01 0.47375825000000E+01
O 0.67203136600000E+01 0.14042318980000E+02 0.47375825000000E+01
O 0.39630713400000E+01 0.11269898260000E+02 0.78786058200000E+01
O 0.86080213400000E+01 0.32229592000000E+01 0.78786058200000E+01
O 0.39630713400000E+01 0.48191526700000E+01 0.91462513300000E+01
O 0.86080213400000E+01 0.12864482670000E+02 0.91462513300000E+01
O 0.31873646900000E+01 0.12566805500000E+01 0.55802960700000E+01
O 0.78332436800000E+01 0.93020105500000E+01 0.55802960700000E+01
O 0.20753636600000E+01 0.10092061950000E+02 0.20735861300000E+01
O 0.67193846700000E+01 0.20467319500000E+01 0.20735861300000E+01
Si 0.28891589000000E+00 0.80453300000000E+01 0.34045628400000E+01
Si 0.49338658900000E+01 0.00000000000000E+00 0.34045628400000E+01
Si 0.21338900300000E+01 0.12277173580000E+02 -0.41880310000000E-01
Si 0.67788400300000E+01 0.42318435800000E+01 -0.41880310000000E-01
Si 0.21338900300000E+01 0.38134864200000E+01 0.68520274700000E+01
Si 0.67788400300000E+01 0.11858816420000E+02 0.68520274700000E+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
20 1.343468244404254 0.0 0.00 -202.262930473845 -202.262930473845 -202.262930473845 -200.919462229441 0.0000 0.0000 0.0000 0.0000
writing restart file: /home/fs395/scratch/QE/espresso/test-suite/..//tempdir/sio2_91.save
restart file written in 0.079 sec.
Averaged Physical Quantities
accumulated this run
ekinc : 11.89844 11.89844 (AU)
ekin : 114.37716 114.37716 (AU)
epot : -305.15060 -305.15060 (AU)
total energy : -157.83618 -157.83618 (AU)
temperature : 0.00000 0.00000 (K )
enthalpy : -157.83618 -157.83618 (AU)
econs : -157.83618 -157.83618 (AU)
pressure : 0.00000 0.00000 (Gpa)
volume : 1526.90154 1526.90154 (AU)
Called by MAIN_LOOP:
initialize : 2.63s CPU 0.73s WALL ( 1 calls)
main_loop : 9.85s CPU 3.25s WALL ( 20 calls)
cpr_total : 9.89s CPU 3.40s WALL ( 1 calls)
Called by INIT_RUN:
Called by CPR:
cpr_md : 9.89s CPU 3.40s WALL ( 20 calls)
move_electro : 7.15s CPU 2.28s WALL ( 20 calls)
Called by move_electrons:
rhoofr : 2.01s CPU 0.78s WALL ( 21 calls)
vofrho : 0.68s CPU 0.21s WALL ( 21 calls)
dforce : 2.83s CPU 0.71s WALL ( 504 calls)
calphi : 0.19s CPU 0.11s WALL ( 21 calls)
newd : 1.76s CPU 0.57s WALL ( 21 calls)
Called by ortho:
ortho_iter : 0.30s CPU 0.08s WALL ( 21 calls)
rsg : 0.01s CPU 0.01s WALL ( 21 calls)
rhoset : 0.12s CPU 0.11s WALL ( 21 calls)
sigset : 0.11s CPU 0.11s WALL ( 21 calls)
tauset : 0.11s CPU 0.11s WALL ( 21 calls)
ortho : 2.41s CPU 0.86s WALL ( 21 calls)
updatc : 0.14s CPU 0.06s WALL ( 21 calls)
Small boxes:
rhov : 1.36s CPU 0.40s WALL ( 21 calls)
fftb : 1.14s CPU 0.37s WALL ( 1554 calls)
Low-level routines:
prefor : 0.03s CPU 0.01s WALL ( 21 calls)
nlsm1 : 2.03s CPU 0.51s WALL ( 64 calls)
fft : 0.56s CPU 0.22s WALL ( 84 calls)
ffts : 0.14s CPU 0.03s WALL ( 42 calls)
fftw : 2.32s CPU 0.74s WALL ( 1512 calls)
betagx : 1.21s CPU 0.31s WALL ( 1 calls)
qradx : 0.50s CPU 0.13s WALL ( 1 calls)
gram : 0.02s CPU 0.01s WALL ( 1 calls)
nlinit : 2.03s CPU 0.52s WALL ( 1 calls)
init_dim : 0.02s CPU 0.01s WALL ( 1 calls)
newnlinit : 0.01s CPU 0.00s WALL ( 1 calls)
from_scratch : 0.58s CPU 0.19s WALL ( 1 calls)
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
calbec : 0.27s CPU 0.07s WALL ( 22 calls)
CP : 12.56s CPU 4.18s WALL
This run was terminated on: 23:38:46 2Mar2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Reference in New Issue View Git Blame Copy Permalink