RUNNING , /home/giannozz/q-e-pseudolib/test-suite/..//bin/cp.x -input h2o-mt-blyp-3.in Program CP v.6.5 starts on 24Apr2020 at 20:23:12 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 h2o-mt-blyp-3.in Job Title: Water Molecule Atomic Pseudopotentials Parameters ---------------------------------- Reading pseudopotential for specie # 1 from file : /home/giannozz/q-e-pseudolib/test-suite/..//pseudo/O.blyp-mt.UPF file type is UPF v.2 Reading pseudopotential for specie # 2 from file : /home/giannozz/q-e-pseudolib/test-suite/..//pseudo/H.blyp-vbc.UPF file type is UPF v.2 Main Simulation Parameters (from input) --------------------------------------- Restart Mode = 1 restart Number of MD Steps = 200 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 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 Eigenvalues calculated without the kinetic term contribution Orthog. with lagrange multipliers : eps = 0.10E-08, max = 300 Electron dynamics with newton equations 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 Zero initial momentum for ions 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 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 3673 3673 917 167037 167037 20815 Real Mesh --------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 72 72 72 72 72 72 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72 Local number of cell to store the grid ( nrxx ) = 373248 Number of x-y planes for each processors: | 72, 72 | Smooth Real Mesh ---------------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 72 72 72 72 72 72 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72 Local number of cell to store the grid ( nrxx ) = 373248 Number of x-y planes for each processors: | 72, 72 | Reciprocal Space Mesh --------------------- Large Mesh Global(ngm_g) MinLocal MaxLocal Average 83519 83519 83519 83519.00 Smooth Mesh Global(ngms_g) MinLocal MaxLocal Average 83519 83519 83519 83519.00 Wave function Mesh Global(ngw_g) MinLocal MaxLocal Average 10408 10408 10408 10408.00 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 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 Ionic velocities set to zero formf: eself= 18.94976 formf: vps(g=0)= -0.0063239 rhops(g=0)= -0.0034722 formf: vps(g=0)= -0.0061912 rhops(g=0)= -0.0033232 formf: vps(g=0)= -0.0061912 rhops(g=0)= -0.0033232 formf: vps(g=0)= -0.0061912 rhops(g=0)= -0.0033232 formf: vps(g=0)= -0.0060616 rhops(g=0)= -0.0031806 formf: sum_g vps(g)= -4.3546661 sum_g rhops(g)= -1.0540044 formf: vps(g=0)= -0.0011896 rhops(g=0)= -0.0005787 formf: vps(g=0)= -0.0011639 rhops(g=0)= -0.0005539 formf: vps(g=0)= -0.0011639 rhops(g=0)= -0.0005539 formf: vps(g=0)= -0.0011639 rhops(g=0)= -0.0005539 formf: vps(g=0)= -0.0011390 rhops(g=0)= -0.0005301 formf: sum_g vps(g)= -2.5239226 sum_g rhops(g)= -0.1756674 Delta V(G=0): 0.009308Ry, 0.253295eV 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 131 0.000000715039461 0.0 0.46 -17.174581512657 -17.174581512657 -17.174577019392 -17.174576304353 0.0000 0.0000 0.0000 0.0000 132 0.000001047773768 0.0 4.08 -17.174617376969 -17.174617376969 -17.174577497110 -17.174576449336 0.0000 0.0000 0.0000 0.0000 133 0.000001589731773 0.0 11.02 -17.174686086956 -17.174686086956 -17.174578230858 -17.174576641126 0.0000 0.0000 0.0000 0.0000 134 0.000003247537377 0.0 20.80 -17.174783475821 -17.174783475821 -17.174579946877 -17.174576699340 0.0000 0.0000 0.0000 0.0000 135 0.000008177587650 0.0 32.80 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-17.175097463299 -17.174576557539 0.0000 0.0000 0.0000 0.0000 320 0.000525052960589 0.0 285.66 -17.177935064947 -17.177935064947 -17.175101476766 -17.174576423805 0.0000 0.0000 0.0000 0.0000 321 0.000525658379818 0.0 282.22 -17.177898170850 -17.177898170850 -17.175101917443 -17.174576259063 0.0000 0.0000 0.0000 0.0000 322 0.000522228308628 0.0 275.30 -17.177822812879 -17.177822812879 -17.175098257345 -17.174576029036 0.0000 0.0000 0.0000 0.0000 323 0.000513760496555 0.0 265.05 -17.177709572115 -17.177709572115 -17.175089552139 -17.174575791642 0.0000 0.0000 0.0000 0.0000 324 0.000498994149674 0.0 251.74 -17.177559744201 -17.177559744201 -17.175074456338 -17.174575462188 0.0000 0.0000 0.0000 0.0000 325 0.000476819947336 0.0 235.71 -17.177375776877 -17.177375776877 -17.175051851172 -17.174575031224 0.0000 0.0000 0.0000 0.0000 326 0.000446718342782 0.0 217.39 -17.177161352261 -17.177161352261 -17.175021139678 -17.174574421335 0.0000 0.0000 0.0000 0.0000 327 0.000409073115085 0.0 197.27 -17.176921646562 -17.176921646562 -17.174982700712 -17.174573627597 0.0000 0.0000 0.0000 0.0000 328 0.000365243542208 0.0 175.86 -17.176663256342 -17.176663256342 -17.174937963317 -17.174572719775 0.0000 0.0000 0.0000 0.0000 329 0.000317368488039 0.0 153.70 -17.176393841600 -17.176393841600 -17.174889143283 -17.174571774795 0.0000 0.0000 0.0000 0.0000 * Physical Quantities at step: 330 Pressure of Nuclei (GPa) 0.01456 330 Pressure Total (GPa) 0.45755 330 total energy = -17.17612164685 Hartree a.u. kinetic energy = 12.72907 Hartree a.u. electrostatic energy = -18.16447 Hartree a.u. esr = 0.17770 Hartree a.u. eself = 18.94976 Hartree a.u. pseudopotential energy = -9.44558 Hartree a.u. n-l pseudopotential energy = 1.93746 Hartree a.u. exchange-correlation energy = -4.23260 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.99 -13.20 -8.78 -6.93 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.): 0.000109 Total stress (GPa) 0.17472365 -0.12609675 -0.01630155 -0.12609675 1.23276741 0.02870704 -0.01630155 0.02870704 -0.03485594 ATOMIC_POSITIONS O 0.99000000000000E-02 0.99000000000000E-02 0.00000000000000E+00 H 0.17942001476807E+01 -0.29065589617702E+00 -0.87673421250224E-01 H -0.26409679073351E+00 0.17345576420489E+01 0.42148044629486E-01 ATOMIC_VELOCITIES O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 H -0.21173336556956E-03 0.25771436679150E-03 0.35136354870707E-05 H 0.40063993531433E-03 -0.10652983329207E-02 -0.28970692658452E-04 Forces acting on atoms (au): O -0.42452973852802E-02 -0.43034589586574E-01 -0.51697911498427E-03 H 0.74244171854557E-02 0.28067061488030E-02 -0.34235883600167E-03 H -0.24771130512406E-02 0.39670222192931E-01 0.85815555101372E-03 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 6.52E+00 1.0856E-04 2 1.28E+02 1.1392E-02 330 0.000267975256853 0.0 131.36 -17.176121646851 -17.176121646851 -17.174838814366 -17.174570839110 0.0000 0.0000 0.0000 0.0000 writing restart file (with schema): ./h2o_51.save/ restart : 0.01s CPU 0.03s WALL ( 3 calls) Averaged Physical Quantities accumulated this run ekinc : 0.12835 0.00030 (AU) ekin : 12.14143 12.58284 (AU) epot : -30.70680 -31.71872 (AU) total energy : -16.52097 -17.17653 (AU) temperature : 101.04779 166.72885 (K ) enthalpy : -16.52097 -17.17653 (AU) econs : -16.51996 -17.17487 (AU) pressure : 1.60334 -0.14362 (Gpa) volume : 1728.00000 1728.00000 (AU) Called by MAIN_LOOP: initialize : 0.15s CPU 0.18s WALL ( 1 calls) main_loop : 32.21s CPU 35.17s WALL ( 200 calls) cpr_total : 32.23s CPU 35.21s WALL ( 1 calls) Called by INIT_RUN: init_readfil : 0.02s CPU 0.03s WALL ( 1 calls) Called by CPR: cpr_md : 32.23s CPU 35.21s WALL ( 200 calls) move_electro : 31.67s CPU 34.63s WALL ( 200 calls) Called by move_electrons: rhoofr : 5.33s CPU 5.52s WALL ( 200 calls) vofrho : 22.47s CPU 25.23s WALL ( 200 calls) dforce : 3.69s CPU 3.69s WALL ( 400 calls) calphi : 0.03s CPU 0.03s WALL ( 200 calls) nlfl : 0.00s CPU 0.00s WALL ( 200 calls) Called by ortho: ortho_iter : 0.00s CPU 0.00s WALL ( 200 calls) rsg : 0.01s CPU 0.01s WALL ( 200 calls) rhoset : 0.03s CPU 0.03s WALL ( 200 calls) sigset : 0.02s CPU 0.02s WALL ( 200 calls) tauset : 0.01s CPU 0.01s WALL ( 200 calls) ortho : 0.07s CPU 0.07s WALL ( 200 calls) updatc : 0.01s CPU 0.01s WALL ( 200 calls) Small boxes: Low-level routines: prefor : 0.01s CPU 0.01s WALL ( 401 calls) nlfq : 0.03s CPU 0.04s WALL ( 200 calls) nlsm1 : 0.01s CPU 0.01s WALL ( 201 calls) nlsm2 : 0.03s CPU 0.03s WALL ( 200 calls) fft : 6.68s CPU 6.72s WALL ( 1603 calls) ffts : 1.65s CPU 1.65s WALL ( 400 calls) fftw : 4.92s CPU 4.97s WALL ( 1200 calls) betagx : 0.04s CPU 0.04s WALL ( 1 calls) qradx : 0.00s CPU 0.00s WALL ( 1 calls) nlinit : 0.08s CPU 0.08s WALL ( 1 calls) init_dim : 0.03s CPU 0.03s WALL ( 1 calls) newnlinit : 0.00s CPU 0.00s WALL ( 1 calls) from_restart : 0.01s CPU 0.02s WALL ( 1 calls) strucf : 0.27s CPU 0.28s WALL ( 201 calls) calbec : 0.01s CPU 0.01s WALL ( 201 calls) CP : 32.41s CPU 35.41s WALL This run was terminated on: 20:23:48 24Apr2020 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=