Program CP v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:31:29 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-1.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 from_scratch Number of MD Steps = 100 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 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= 0.020000 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 not allowed to move 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 read from input file Cell Dynamics Parameters (from STDIN) ------------------------------------- internal stress tensor calculated 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 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 ------------------------------ ibrav = 14 cell parameters read from input file 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 Wave Initialization: random initial wave-functions Occupation number from init nbnd = 4 2.00 2.00 2.00 2.00 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 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 Total Electronic Pressure (GPa) 219.88160 0 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1 1.457425435063854 0.0 0.00 16.618453126572 16.618453126572 16.618453126572 18.075878561636 0.0000 0.0000 0.0000 0.0000 2 3.370307173125272 0.0 0.00 12.616967272523 12.616967272523 12.616967272523 15.987274445649 0.0000 0.0000 0.0000 0.0000 3 4.812597880280631 0.0 0.00 7.783981881073 7.783981881073 7.783981881073 12.596579761354 0.0000 0.0000 0.0000 0.0000 4 5.481155899215114 0.0 0.00 2.962174780806 2.962174780806 2.962174780806 8.443330680021 0.0000 0.0000 0.0000 0.0000 5 5.492390463061724 0.0 0.00 -1.451436023650 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-17.178411935208 -17.178410209869 0.0000 0.0000 0.0000 0.0000 93 0.000001485907886 0.0 0.00 -17.178412955886 -17.178412955886 -17.178412955886 -17.178411469978 0.0000 0.0000 0.0000 0.0000 94 0.000001279852333 0.0 0.00 -17.178413829462 -17.178413829462 -17.178413829462 -17.178412549610 0.0000 0.0000 0.0000 0.0000 95 0.000001102521713 0.0 0.00 -17.178414569300 -17.178414569300 -17.178414569300 -17.178413466779 0.0000 0.0000 0.0000 0.0000 96 0.000000949870275 0.0 0.00 -17.178415205940 -17.178415205940 -17.178415205940 -17.178414256069 0.0000 0.0000 0.0000 0.0000 97 0.000000818434324 0.0 0.00 -17.178415743563 -17.178415743563 -17.178415743563 -17.178414925128 0.0000 0.0000 0.0000 0.0000 98 0.000000705247533 0.0 0.00 -17.178416220984 -17.178416220984 -17.178416220984 -17.178415515736 0.0000 0.0000 0.0000 0.0000 99 0.000000607766141 0.0 0.00 -17.178416624940 -17.178416624940 -17.178416624940 -17.178416017174 0.0000 0.0000 0.0000 0.0000 * Physical Quantities at step: 100 Pressure of Nuclei (GPa) 0.00000 100 Pressure Total (GPa) -0.16985 100 total energy = -17.17841699222 Hartree a.u. kinetic energy = 12.58528 Hartree a.u. electrostatic energy = -18.19051 Hartree a.u. esr = 0.14128 Hartree a.u. eself = 18.94976 Hartree a.u. pseudopotential energy = -9.32929 Hartree a.u. n-l pseudopotential energy = 1.95843 Hartree a.u. exchange-correlation energy = -4.20234 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.73 -12.71 -8.94 -6.91 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.): 0.000000 Total stress (GPa) -0.21050590 0.02998249 -0.00360888 0.02998249 -0.21060144 -0.00234022 -0.00360888 -0.00234022 -0.08844616 ATOMIC_POSITIONS O 0.99000000000000E-02 0.99000000000000E-02 0.00000000000000E+00 H 0.18325000000000E+01 -0.22430000000000E+00 -0.10000000000000E-03 H -0.22430000000000E+00 0.18325000000000E+01 0.20000000000000E-03 ATOMIC_VELOCITIES O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 H 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 H 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Forces acting on atoms (au): O 0.23587276092010E-02 0.23508516785917E-02 0.27076970783783E-03 H -0.24259087468036E-02 0.60518133269686E-03 0.16277112387585E-03 H 0.60766904810162E-03 -0.24164259599375E-02 0.10009007393384E-03 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+00 100 0.000000523785580 0.0 0.00 -17.178416992216 -17.178416992216 -17.178416992216 -17.178416468431 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 0.116 sec. Averaged Physical Quantities accumulated this run ekinc : 0.44687 0.44687 (AU) ekin : 11.30009 11.30009 (AU) epot : -28.24112 -28.24112 (AU) total energy : -14.77337 -14.77337 (AU) temperature : 0.00000 0.00000 (K ) enthalpy : -14.77337 -14.77337 (AU) econs : -14.77337 -14.77337 (AU) pressure : 7.21895 7.21895 (Gpa) volume : 1728.00000 1728.00000 (AU) Called by MAIN_LOOP: initialize : 0.95s CPU 0.44s WALL ( 1 calls) main_loop : 43.79s CPU 23.93s WALL ( 100 calls) cpr_total : 43.83s CPU 24.14s WALL ( 1 calls) Called by INIT_RUN: Called by CPR: cpr_md : 43.83s CPU 24.14s WALL ( 100 calls) move_electro : 42.69s CPU 23.59s WALL ( 100 calls) Called by move_electrons: rhoofr : 6.38s CPU 3.99s WALL ( 101 calls) vofrho : 32.05s CPU 16.94s WALL ( 101 calls) dforce : 4.23s CPU 2.79s WALL ( 202 calls) calphi : 0.05s CPU 0.01s WALL ( 101 calls) nlfl : 0.00s CPU 0.00s WALL ( 101 calls) Called by ortho: ortho_iter : 0.02s CPU 0.01s WALL ( 101 calls) rsg : 0.00s CPU 0.00s WALL ( 101 calls) rhoset : 0.14s CPU 0.03s WALL ( 101 calls) sigset : 0.13s CPU 0.03s WALL ( 101 calls) tauset : 0.13s CPU 0.03s WALL ( 101 calls) ortho : 0.43s CPU 0.11s WALL ( 101 calls) updatc : 0.09s CPU 0.02s WALL ( 101 calls) Small boxes: Low-level routines: prefor : 0.02s CPU 0.00s WALL ( 101 calls) nlfq : 0.16s CPU 0.04s WALL ( 101 calls) nlsm1 : 0.04s CPU 0.01s WALL ( 102 calls) nlsm2 : 0.15s CPU 0.04s WALL ( 101 calls) fft : 9.34s CPU 7.21s WALL ( 808 calls) ffts : 2.68s CPU 1.82s WALL ( 202 calls) fftw : 4.42s CPU 3.39s WALL ( 606 calls) betagx : 0.16s CPU 0.04s WALL ( 1 calls) qradx : 0.00s CPU 0.00s WALL ( 1 calls) gram : 0.00s CPU 0.00s WALL ( 1 calls) nlinit : 0.40s 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_scratch : 0.51s CPU 0.29s WALL ( 1 calls) strucf : 0.00s CPU 0.00s WALL ( 1 calls) calbec : 0.04s CPU 0.01s WALL ( 102 calls) CP : 44.78s CPU 24.60s WALL This run was terminated on: 23:31:54 2Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=