Program CP v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:32:50 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 h2o-mt-blyp-4.in Job Title: Water Molecule Atomic Pseudopotentials Parameters ---------------------------------- Reading pseudopotential for specie # 1 from file : /home/fs395/scratch/QE/espresso/test-suite/..//pseudo/O.blyp-mt.UPF file type is UPF v.1 Reading pseudopotential for specie # 2 from file : /home/fs395/scratch/QE/espresso/test-suite/..//pseudo/H.blyp-vbc.UPF file type is UPF v.1 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) 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 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: nr3l = 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: nr3sl = 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 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 reading restart file: /home/fs395/scratch/QE/espresso/test-suite/..//tempdir/h2o_51.save restart file read in 0.020 sec. formf: eself= 18.94976 formf: vps(g=0)= -0.0063239 rhops(g=0)= -0.0034722 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: sum_g vps(g)= -2.5239226 sum_g rhops(g)= -0.1756674 Delta V(G=0): 0.009308Ry, 0.253295eV nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 331 0.000035905272941 0.0 16.51 -17.177596747065 -17.177596747065 -17.177429325192 -17.177393419919 0.0000 0.0000 0.0000 0.0000 332 0.000029332283700 0.0 12.69 -17.177552444125 -17.177552444125 -17.177422857492 -17.177393525209 0.0000 0.0000 0.0000 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0.0000 0.0000 0.0000 526 0.000133101969025 0.0 79.85 -17.178305292693 -17.178305292693 -17.177525356782 -17.177392254813 0.0000 0.0000 0.0000 0.0000 527 0.000133425596762 0.0 78.30 -17.178289126878 -17.178289126878 -17.177525307734 -17.177391882137 0.0000 0.0000 0.0000 0.0000 528 0.000133210031576 0.0 75.83 -17.178263536725 -17.178263536725 -17.177524787458 -17.177391577427 0.0000 0.0000 0.0000 0.0000 529 0.000132164088677 0.0 72.54 -17.178229133813 -17.178229133813 -17.177523476341 -17.177391312253 0.0000 0.0000 0.0000 0.0000 * Physical Quantities at step: 530 Pressure of Nuclei (GPa) 0.00755 530 Pressure Total (GPa) 0.02974 530 total energy = -17.17818675640 Hartree a.u. kinetic energy = 12.63450 Hartree a.u. electrostatic energy = -18.18263 Hartree a.u. esr = 0.15275 Hartree a.u. eself = 18.94976 Hartree a.u. pseudopotential energy = -9.36747 Hartree a.u. n-l pseudopotential energy = 1.95008 Hartree a.u. exchange-correlation energy = -4.21267 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.81 -12.89 -8.86 -6.92 Allocated memory (kb) = 79996 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.): 0.000029 Total stress (GPa) 0.25060570 -0.01323320 0.02334124 -0.01323320 -0.09846351 -0.00004529 0.02334124 -0.00004529 -0.06292342 ATOMIC_POSITIONS O 0.99000000000000E-02 0.99000000000000E-02 0.00000000000000E+00 H 0.17842621410760E+01 -0.29894612028265E+00 0.12759478286104E+00 H -0.19370943010456E+00 0.18261635020892E+01 -0.78381116951820E-01 ATOMIC_VELOCITIES O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 H -0.72244138960254E-03 0.35686092262417E-03 -0.30025150800830E-04 H 0.21599236638393E-03 -0.18327652782794E-03 -0.40196866724632E-05 Forces acting on atoms (au): O -0.13609601765615E-01 -0.12620247594717E-02 -0.97320014884374E-03 H 0.12238770455365E-01 0.75413917436720E-04 0.94343638535551E-03 H 0.18550742329787E-02 0.77242802467903E-03 -0.67765746990155E-04 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 2.73E+00 2.8647E-05 2 6.72E+01 1.5191E-02 530 0.000129916206743 0.0 68.54 -17.178186756403 -17.178186756403 -17.177521008421 -17.177391092214 0.0000 0.0000 0.0000 0.0000 writing restart file: /home/fs395/scratch/QE/espresso/test-suite/..//tempdir/h2o_51.save restart file written in 0.046 sec. Averaged Physical Quantities accumulated this run ekinc : 0.08442 0.00008 (AU) ekin : 12.35250 12.58657 (AU) epot : -31.07384 -31.72314 (AU) total energy : -16.72411 -17.17791 (AU) temperature : 33.31911 43.78393 (K ) enthalpy : -16.72411 -17.17791 (AU) econs : -16.72378 -17.17747 (AU) pressure : 1.27935 -0.15188 (Gpa) volume : 1728.00000 1728.00000 (AU) Called by MAIN_LOOP: initialize : 0.49s CPU 0.21s WALL ( 1 calls) main_loop : 86.51s CPU 47.91s WALL ( 200 calls) cpr_total : 86.61s CPU 48.22s WALL ( 1 calls) Called by INIT_RUN: init_readfil : 0.05s CPU 0.05s WALL ( 1 calls) Called by CPR: cpr_md : 86.61s CPU 48.22s WALL ( 200 calls) move_electro : 83.52s CPU 47.09s WALL ( 200 calls) Called by move_electrons: rhoofr : 13.38s CPU 7.94s WALL ( 200 calls) vofrho : 60.69s CPU 33.30s WALL ( 200 calls) dforce : 8.42s CPU 5.59s WALL ( 400 calls) calphi : 0.11s CPU 0.03s WALL ( 200 calls) nlfl : 0.00s CPU 0.00s WALL ( 200 calls) Called by ortho: ortho_iter : 0.03s CPU 0.01s WALL ( 200 calls) rsg : 0.00s CPU 0.00s WALL ( 200 calls) rhoset : 0.28s CPU 0.07s WALL ( 200 calls) sigset : 0.27s CPU 0.07s WALL ( 200 calls) tauset : 0.27s CPU 0.07s WALL ( 200 calls) ortho : 0.86s CPU 0.22s WALL ( 200 calls) updatc : 0.18s CPU 0.04s WALL ( 200 calls) Small boxes: Low-level routines: prefor : 0.05s CPU 0.01s WALL ( 401 calls) nlfq : 0.32s CPU 0.08s WALL ( 200 calls) nlsm1 : 0.09s CPU 0.02s WALL ( 201 calls) nlsm2 : 0.31s CPU 0.08s WALL ( 200 calls) fft : 18.54s CPU 14.29s WALL ( 1600 calls) ffts : 5.32s CPU 3.61s WALL ( 400 calls) fftw : 8.85s CPU 6.79s WALL ( 1200 calls) betagx : 0.15s CPU 0.04s WALL ( 1 calls) qradx : 0.00s CPU 0.00s WALL ( 1 calls) nlinit : 0.39s CPU 0.10s WALL ( 1 calls) init_dim : 0.04s CPU 0.04s WALL ( 1 calls) newnlinit : 0.01s CPU 0.00s WALL ( 1 calls) from_restart : 0.04s CPU 0.03s WALL ( 1 calls) strucf : 0.36s CPU 0.10s WALL ( 201 calls) calbec : 0.09s CPU 0.02s WALL ( 201 calls) CP : 1m27.10s CPU 0m48.44s WALL This run was terminated on: 23:33:38 2Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=