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RUNNING ,mpirun -np 4 /u/r/rbertoss/q-e/test-suite/..//bin/cp.x -nk 1 -nd 1 -nb 1 -nt 1 -input h2o-mt-blyp-5.in
Program CP v.6.8 starts on 21Jul2021 at 17:25:24
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);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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 4 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
787 MiB available memory on the printing compute node when the environment starts
Reading input from h2o-mt-blyp-5.in
Job Title: Water Molecule
Atomic Pseudopotentials Parameters
----------------------------------
Reading pseudopotential for specie # 1 from file :
/u/r/rbertoss/q-e/test-suite/..//pseudo/O.blyp-mt.UPF
file type is xml
Reading pseudopotential for specie # 2 from file :
/u/r/rbertoss/q-e/test-suite/..//pseudo/H.blyp-vbc.UPF
file type is xml
Main Simulation Parameters (from input)
---------------------------------------
Restart Mode = 1 restart
Number of MD Steps = 1
Print out every 100 MD Steps
Reads from unit = 51
Writes to unit = 51
MD Simulation time step = 5.00
Electronic fictitious mass (emass) = 400.00
emass cut-off = 2.50
Simulation Cell Parameters (from input)
external pressure = 0.00 [KBar]
wmass (calculated) = 2493.41 [AU]
ibrav = 14
alat = 12.00000000
a1 = 12.00000000 0.00000000 0.00000000
a2 = 0.00000000 12.00000000 0.00000000
a3 = 0.00000000 0.00000000 12.00000000
b1 = 0.08333333 0.00000000 0.00000000
b2 = 0.00000000 0.08333333 0.00000000
b3 = 0.00000000 0.00000000 0.08333333
omega = 1728.00000000
========================================
| CONJUGATE GRADIENT |
========================================
| iterations = 100 |
| conv_thr = 0.00000100000 a.u. |
| passop = 0.30000 a.u. |
| niter_cg_restart = 20 |
========================================
Energy Cut-offs
---------------
Ecutwfc = 80.0 Ry, Ecutrho = 320.0 Ry, Ecuts = 320.0 Ry
Gcutwfc = 17.1 , Gcutrho = 34.2 Gcuts = 34.2
NOTA BENE: refg, mmx = 0.050000 7680
Orthog. with Gram-Schmidt
Electron dynamics with conjugate gradient
Electron dynamics : the temperature is not controlled
Electronic states
-----------------
Number of Electrons= 8, of States = 4
Occupation numbers :
2.00 2.00 2.00 2.00
Exchange and correlations functionals
-------------------------------------
Exchange-correlation= SLA LYP B88 BLYP
( 1 3 1 3 0 0 0)
Ions Simulation Parameters
--------------------------
Ions are allowed to move
Ions dynamics with newton equations
the temperature is computed for 6 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 = 0.80 (a.u.)
0.009900 0.009900 0.000000
Species 2 atoms = 2 mass = 1822.89 (a.u.), 1.00 (amu) rcmax = 0.80 (a.u.)
1.832500 -0.224300 -0.000100
-0.224300 1.832500 0.000200
Ionic position will be re-read from restart file
NOT all atoms are allowed to move
indx ..x.. ..y.. ..z..
1 F F F
Ionic temperature is not controlled
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: iverbosity = 1
Simulation dimensions initialization
------------------------------------
unit vectors of full simulation cell
in real space: in reciprocal space (units 2pi/alat):
1 12.0000 0.0000 0.0000 1.0000 0.0000 0.0000
2 0.0000 12.0000 0.0000 0.0000 1.0000 0.0000
3 0.0000 0.0000 12.0000 0.0000 0.0000 1.0000
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 917 917 227 41757 41757 5201
Max 920 920 230 41764 41764 5206
Sum 3673 3673 917 167037 167037 20815
Using Slab Decomposition
Real Mesh
---------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
72 72 72 72 72 18 1 1 4
Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72
Local number of cell to store the grid ( nrxx ) = 93312
Number of x-y planes for each processors:
| 72, 18 | 72, 18 | 72, 18 | 72, 18 |
Using Slab Decomposition
Smooth Real Mesh
----------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
72 72 72 72 72 18 1 1 4
Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72
Local number of cell to store the grid ( nrxx ) = 93312
Number of x-y planes for each processors:
| 72, 18 | 72, 18 | 72, 18 | 72, 18 |
Using Slab Decomposition
Reciprocal Space Mesh
---------------------
Large Mesh
Global(ngm_g) MinLocal MaxLocal Average
83519 20879 20882 20879.75
Smooth Mesh
Global(ngms_g) MinLocal MaxLocal Average
83519 20879 20882 20879.75
Wave function Mesh
Global(ngw_g) MinLocal MaxLocal Average
10408 2601 2603 2602.00
System geometry initialization
------------------------------
cell parameters read from restart file
ibrav = 14 cell parameters
cell at current step : h(t)
12.00000 0.00000 0.00000
0.00000 12.00000 0.00000
0.00000 0.00000 12.00000
cell at previous step : h(t-dt)
12.00000 0.00000 0.00000
0.00000 12.00000 0.00000
0.00000 0.00000 12.00000
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Matrix Multiplication Performances
ortho mmul, time for parallel driver = 0.00000 with 1 procs
Constraints matrixes will be distributed block like on
ortho sub-group = 1* 1 procs
Pseudopotentials initialization
-------------------------------
Common initialization
Specie: 1
1 indv= 1 ang. mom= 0
dion
0.2253
Specie: 2
dion
Cell parameters from input file are used in electron mass preconditioning
init_tpiba2= 0.27415568
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= 18.94976
formf: vps(g=0)= -0.0061912 rhops(g=0)= -0.0033232
formf: vps(g=0)= -0.0060616 rhops(g=0)= -0.0031806
formf: vps(g=0)= -0.0060616 rhops(g=0)= -0.0031806
formf: vps(g=0)= -0.0058122 rhops(g=0)= -0.0029134
formf: vps(g=0)= -0.0058122 rhops(g=0)= -0.0029134
formf: sum_g vps(g)= -4.3546661 sum_g rhops(g)= -1.0540044
formf: vps(g=0)= -0.0011639 rhops(g=0)= -0.0005539
formf: vps(g=0)= -0.0011390 rhops(g=0)= -0.0005301
formf: vps(g=0)= -0.0011390 rhops(g=0)= -0.0005301
formf: vps(g=0)= -0.0010912 rhops(g=0)= -0.0004856
formf: vps(g=0)= -0.0010912 rhops(g=0)= -0.0004856
formf: sum_g vps(g)= -2.5239226 sum_g rhops(g)= -0.1756674
Delta V(G=0): 0.009308Ry, 0.253295eV
* Physical Quantities at step: 531
PERFORMING CONJUGATE GRADIENT MINIMIZATION OF EL. STATES
-17.177380021355226 -7.3085162881189163E-005 -17.177393515994002 0.39009220770560621 3.6607833758760068E-005 3.6607833758760068E-005
-17.177394362828068 -1.8022860409022236E-005 -17.177395140167455 0.41291953769822048 0.24105439205524146 8.8244791111772528E-006
-17.177397914767511 -6.8522482998843814E-006 -17.177398181006378 0.43330579158188015 0.36939372510098945 3.2597072109536337E-006
-17.177399263365572 -1.7070380330448368E-006 -17.177398958141914 0.35919509351816209 0.24361129362193398 7.9410149048916116E-007
-17.177399529684081 -3.2959501423022398E-007 -17.177399595765870 0.49825078507906195 0.19591190979607051 1.5557393957363769E-007
-17.177399609907717 -1.3394028103756515E-007 -17.177399653306228 0.73831491525633208 0.44312859336104415 6.8939261006902154E-008
-17.177399663806842 -6.8593336661957094E-008 -17.177399460298464 0.24535046034052413 1.1082836411036090 7.6404255203721574E-008
-17.177399674963507 -6.8827314972021882E-008 -17.177399658007047 0.16334241496216978 0.45082699510742563 3.4445100786914685E-008
cg_sub: missed minimum, case 3, iteration 8
Pressure of Nuclei (GPa) 0.02715 531
Pressure Total (GPa) -0.35712 531
NOTE: eigenvalues are not computed without ortho
total energy = -17.17739967629 Hartree a.u.
kinetic energy = 12.55325 Hartree a.u.
electrostatic energy = -18.19662 Hartree a.u.
esr = 0.13173 Hartree a.u.
eself = 18.94976 Hartree a.u.
pseudopotential energy = -9.29617 Hartree a.u.
n-l pseudopotential energy = 1.95510 Hartree a.u.
exchange-correlation energy = -4.19296 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
0.00 0.00 0.00 0.00
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
System Density [g/cm^3] : 0.1167302083
System Volume [A.U.^3] : 1728.0000000000
Center of mass square displacement (a.u.): 0.000026
Total stress (GPa)
-0.14326547 0.30081590 0.00560493
0.30081590 -0.84104539 -0.03160661
0.00560493 -0.03160661 -0.08704294
ATOMIC_POSITIONS
O 0.99000000000000E-02 0.99000000000000E-02 0.00000000000000E+00
H 0.18123069225048E+01 -0.28465663349520E+00 -0.10674527017532E+00
H -0.28098967338936E+00 0.18710214959292E+01 0.60018393749796E-01
ATOMIC_VELOCITIES
O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
H 0.43454885944937E-03 0.14079403535893E-03 -0.45565059696433E-04
H -0.42033879270498E-04 0.15483028314453E-02 0.57787005554090E-04
Forces acting on atoms (au):
O -0.10113667955358E-01 0.18599881014249E-01 0.10065693448907E-02
H 0.10058180743160E-02 0.59544767951049E-02 0.59047214109251E-04
H 0.96655927076569E-02 -0.24015511943196E-01 -0.10806372586562E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 2.85E+01 2.6483E-05
2 2.20E+02 1.1400E-02
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
nfi tempp E -T.S-mu.nbsp +K_p #Iter
Step 531 234 -17.177400 -17.177400 -17.175018 9
PERFORMING CONJUGATE GRADIENT MINIMIZATION OF EL. STATES
-17.177173151076367 -2.0699942094857480E-004 -17.177206838748344 0.32785172999819379 1.0351702815161127E-004 1.0351702815161127E-004
-17.177207082759875 -1.5728559212308363E-005 -17.177207400656048 0.33827883407689513 7.6276700879620546E-002 7.8959373922677117E-006
-17.177209742929239 -2.6443230358497537E-006 -17.177210481702708 0.57622998915961565 0.16811716855531539 1.3274426374780884E-006
-17.177210527249059 -1.2729154013420149E-006 -17.177210226587611 0.47821817485338552 0.54712938839687875 7.2628287837532610E-007
-17.177210912700616 -3.5316885834519374E-007 -17.177210693473668 0.29000212862499969 0.29471160978298544 2.1404399624381258E-007
-17.177210953458768 -1.1488156982233027E-007 -17.177210896623510 0.15650623070856570 0.23546824556185800 5.0400564268579473E-008
cg_sub: missed minimum, case 3, iteration 6
-17.177210961302343 -1.7197231487393704E-007 -17.177210948068470 0.11937811747998517 8.6461343204502813E-008 8.6461343204502813E-008
writing restart file (with schema): ./h2o_51.save/
restart : 0.01s CPU 0.11s WALL ( 1 calls)
Averaged Physical Quantities
accumulated this run
ekinc : 0.07988 0.00000 (AU)
ekin : 12.31655 12.55325 (AU)
epot : -31.09708 -31.68575 (AU)
total energy : -16.76910 -17.17740 (AU)
temperature : 124.26300 234.66307 (K )
enthalpy : -16.73676 0.00000 (AU)
econs : -16.76786 -17.17502 (AU)
pressure : 0.97979 -0.35712 (Gpa)
volume : 1728.00000 1728.00000 (AU)
Called by MAIN_LOOP:
initialize : 0.47s CPU 0.51s WALL ( 1 calls)
main_loop : 5.02s CPU 5.32s WALL ( 1 calls)
cpr_total : 5.03s CPU 5.43s WALL ( 1 calls)
Called by INIT_RUN:
init_readfil : 0.03s CPU 0.04s WALL ( 1 calls)
Called by CPR:
cpr_md : 5.03s CPU 5.43s WALL ( 1 calls)
move_electro : 5.02s CPU 5.31s WALL ( 2 calls)
Called by move_electrons:
rhoofr : 0.85s CPU 0.88s WALL ( 38 calls)
vofrho : 3.94s CPU 4.20s WALL ( 38 calls)
dforce : 0.17s CPU 0.17s WALL ( 36 calls)
calphi : 0.00s CPU 0.00s WALL ( 17 calls)
nlfl : 0.00s CPU 0.00s WALL ( 2 calls)
gram : 0.01s CPU 0.01s WALL ( 36 calls)
Small boxes:
Low-level routines:
prefor : 0.00s CPU 0.00s WALL ( 21 calls)
nlfq : 0.00s CPU 0.00s WALL ( 2 calls)
nlsm1 : 0.01s CPU 0.01s WALL ( 124 calls)
nlsm2 : 0.00s CPU 0.00s WALL ( 2 calls)
fft : 1.24s CPU 1.33s WALL ( 305 calls)
ffts : 0.29s CPU 0.30s WALL ( 76 calls)
fftw : 0.29s CPU 0.29s WALL ( 148 calls)
betagx : 0.10s CPU 0.10s WALL ( 1 calls)
qradx : 0.00s CPU 0.00s WALL ( 1 calls)
gram : 0.01s CPU 0.01s WALL ( 36 calls)
nlinit : 0.40s CPU 0.40s WALL ( 1 calls)
init_dim : 0.03s CPU 0.03s WALL ( 1 calls)
newnlinit : 0.12s CPU 0.12s WALL ( 1 calls)
from_restart : 0.00s CPU 0.01s WALL ( 1 calls)
strucf : 0.00s CPU 0.00s WALL ( 3 calls)
calbec : 0.01s CPU 0.01s WALL ( 124 calls)
exch_corr : 2.87s CPU 3.06s WALL ( 38 calls)
runcg_uspp : 5.02s CPU 5.31s WALL ( 2 calls)
calcmt : 0.00s CPU 0.00s WALL ( 2 calls)
pc2 : 0.01s CPU 0.01s WALL ( 45 calls)
pcdaga2 : 0.00s CPU 0.00s WALL ( 15 calls)
xminus1 : 0.00s CPU 0.00s WALL ( 30 calls)
emass_p_tpa : 0.00s CPU 0.00s WALL ( 2 calls)
CP : 5.51s CPU 5.95s WALL
This run was terminated on: 17:25:30 21Jul2021
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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