On Mon, Jun 30, 2014 at 2:18 PM, Ravi Kiran <ravikirans.87 at gmail.com> wrote: > Dear All, > > I am using grex of westgrid to run quantum espresso molecular dynamics. I am > trying to run examples as given in > espresso-5.0.3-/CPV/examples/autopilot-example for water . > > Although I dont get any error, my job doesnot complete gas given below. > Please have a look and tell me if what is the problem ?
you posted the wrong output. *this* output completes normally. axel. > > > > Program CP v.5.1 starts on 27Jun2014 at 15:37:41 > > 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 > > Parallel version (MPI), running on 4 processors > R & G space division: proc/nbgrp/npool/nimage = 4 > Waiting for input... > Reading input from standard input > ADD_RULE: POWER STEERING > Reading rule: DT 5 > ADD_RULE: POWER STEERING > Reading rule: DT 10 > ADD_RULE: POWER STEERING > Reading rule: DT 15 > ADD_RULE: POWER STEERING > Reading rule: IPRINT 100 > ADD_RULE: POWER STEERING > Reading rule: ISAVE 100 > ADD_RULE: POWER STEERING > Reading rule: ION_DYNAMICS DAMP > ADD_RULE: POWER STEERING > Reading rule: ELECTRON_DAMPING 0.00 > ADD_RULE: POWER STEERING > Reading rule: ISAVE 500 > ADD_RULE: POWER STEERING > Reading rule: ISAVE 500 > ADD_RULE: POWER STEERING > Reading rule: ION_TEMPERATURE NOSE > ADD_RULE: POWER STEERING > Reading rule: TEMPW 150 > ADD_RULE: POWER STEERING > Reading rule: TEMPW 300 > ADD_RULE: POWER STEERING > Reading rule: TEMPW 500 > ADD_RULE: POWER STEERING > Reading rule: IPRINT 50 > ADD_RULE: POWER STEERING > Reading rule: ISAVE 50 > ADD_RULE: POWER STEERING > Reading rule: ELECTRON_DAMPING 0.10 > ADD_RULE: POWER STEERING > Reading rule: ION_DYNAMICS NONE > ADD_RULE: POWER STEERING > Reading rule: ION_TEMPERATURE NOT_CONTROLLED > ADD_RULE: POWER STEERING > Reading rule: IPRINT 200 > ADD_RULE: POWER STEERING > Reading rule: ISAVE 200 > ADD_RULE: POWER STEERING > Reading rule: ELECTRON_DAMPING 0.00 > ADD_RULE: POWER STEERING > Reading rule: ION_DYNAMICS DAMP > ADD_RULE: POWER STEERING > Reading rule: IPRINT 900 > ADD_RULE: POWER STEERING > Reading rule: ISAVE 500 > ADD_RULE: POWER STEERING > Reading rule: ELECTRON_DAMPING 0.15 > ADD_RULE: POWER STEERING > Reading rule: ION_TEMPERATURE NOSE > ADD_RULE: POWER STEERING > Reading rule: TEMPW 800 > ADD_RULE: POWER STEERING > Reading rule: IPRINT 200 > ADD_RULE: POWER STEERING > Reading rule: ISAVE 200 > ADD_RULE: POWER STEERING > Reading rule: ELECTRON_DAMPING 0.00 > ADD_RULE: POWER STEERING > Reading rule: IPRINT 50 > ADD_RULE: POWER STEERING > Reading rule: ISAVE 50 > ADD_RULE: POWER STEERING > Reading rule: ION_DYNAMICS NONE > ADD_RULE: POWER STEERING > Reading rule: ION_TEMPERATURE NOT_CONTROLLED > ADD_RULE: POWER STEERING > Reading rule: IPRINT 2000 > ADD_RULE: POWER STEERING > Reading rule: ISAVE 2000 > ADD_RULE: POWER STEERING > Reading rule: ION_DYNAMICS DAMP > ADD_RULE: POWER STEERING > Reading rule: ION_TEMPERATURE NOSE > ADD_RULE: POWER STEERING > Reading rule: IPRINT 10000 > ADD_RULE: POWER STEERING > Reading rule: ISAVE 500 > ADD_RULE: POWER STEERING > Reading rule: ELECTRON_DAMPING 0.00 > ADD_RULE: POWER STEERING > Reading rule: ION_TEMPERATURE NOSE > Warning: card EOF ignored > Warning: card $ECHO " RUNNING CP CALCULATION WITH AUTOPILOT OPTION...\C" > ignored > Warning: card $CP_COMMAND < WATER.AUTOPILOT.IN > WATER.AUTOPILOT.OUT ignored > Warning: card $ECHO " DONE" ignored > Warning: card EXIT 0 ignored > > Job Title: WATER > > > Atomic Pseudopotentials Parameters > ---------------------------------- > > Reading pseudopotential for specie # 1 from file : > /home/ras256us/calc/pspot/H_US.van > file type is Vanderbilt US PP > > ============================================================ > | pseudopotential report for atomic species: 1 | > | pseudo potential version 7 3 2 | > ------------------------------------------------------------ > | hydrogen PBE exchange-corr | > | z = 1. zv( 1) = 1. exfact = 5.00000 | > | ifpcor = 0 atomic energy = -0.91772 Ry | > | index orbital occupation energy | > | 1 100 1.00 -0.48 | > | rinner = 0.5000 | > | new generation scheme: | > | nbeta = 1 kkbeta = 271 rcloc = 0.6000 | > | ibeta l epsilon rcut | > | 1 0 -0.48 0.80 | > ============================================================ > > Reading pseudopotential for specie # 2 from file : > /home/ras256us/calc/pspot/O_US.van > file type is Vanderbilt US PP > > ============================================================ > | pseudopotential report for atomic species: 2 | > | pseudo potential version 7 3 2 | > ------------------------------------------------------------ > | oxygen PBE exchange-corr | > | z = 8. zv( 2) = 6. exfact = 5.00000 | > | ifpcor = 0 atomic energy = -31.58351 Ry | > | index orbital occupation energy | > | 1 200 2.00 -1.76 | > | 2 210 4.00 -0.66 | > | rinner = 0.7000 0.7000 0.7000 | > | new generation scheme: | > | nbeta = 4 kkbeta = 519 rcloc = 1.0000 | > | ibeta l epsilon rcut | > | 1 0 -1.76 1.20 | > | 2 0 -0.66 1.20 | > | 3 1 -1.76 1.20 | > | 4 1 -0.66 1.20 | > ============================================================ > > > Main Simulation Parameters (from input) > --------------------------------------- > Restart Mode = -1 from_scratch > Number of MD Steps = 10000 > Print out every 30 MD Steps > Reads from unit = 90 > Writes to unit = 91 > MD Simulation time step = 3.00 > Electronic fictitious mass (emass) = 700.00 > emass cut-off = 3.00 > > Simulation Cell Parameters (from input) > external pressure = 0.00 [KBar] > wmass (calculated) = 2495.53 [AU] > ibrav = 1 > alat = 10.00000000 > a1 = 10.00000000 0.00000000 0.00000000 > a2 = 0.00000000 10.00000000 0.00000000 > a3 = 0.00000000 0.00000000 10.00000000 > > b1 = 0.10000000 0.00000000 0.00000000 > b2 = 0.00000000 0.10000000 0.00000000 > b3 = 0.00000000 0.00000000 0.10000000 > omega = 1000.00000000 > > Energy Cut-offs > --------------- > Ecutwfc = 25.0 Ry, Ecutrho = 200.0 Ry, Ecuts = 100.0 Ry > Gcutwfc = 8.0 , Gcutrho = 22.5 Gcuts = 15.9 > NOTA BENE: refg, mmx = 0.050000 4800 > Eigenvalues calculated without the kinetic term contribution > Orthog. with lagrange multipliers : eps = 0.10E-09, max = 250 > verlet algorithm for electron dynamics > with friction frice = 0.1500 , grease = 1.0000 > Electron dynamics : the temperature is not controlled > initial random displacement of el. coordinates with amplitude= 0.020000 > > Electronic states > ----------------- > Number of Electron = 8, of States = 4 > Occupation numbers : > 2.00 2.00 2.00 2.00 > > > Exchange and correlations functionals > ------------------------------------- > Exchange-correlation = PBE ( 1 4 3 4 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 = 2 mass = 1837.36 (a.u.), 1.01 (amu) > rcmax = 1.00 (a.u.) > 0.571642 0.943352 0.965650 > -0.243397 -0.435015 -1.378745 > Species 2 atoms = 1 mass = 29165.12 (a.u.), 16.00 (amu) > rcmax = 0.50 (a.u.) > -0.328246 -0.508525 0.413094 > 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 = 0 > > > > Simulation dimensions initialization > ------------------------------------ > > unit vectors of full simulation cell > in real space: in reciprocal space (units > 2pi/alat): > 1 10.0000 0.0000 0.0000 1.0000 0.0000 0.0000 > 2 0.0000 10.0000 0.0000 0.0000 1.0000 0.0000 > 3 0.0000 0.0000 10.0000 0.0000 0.0000 1.0000 > > Parallelization info > -------------------- > sticks: dense smooth PW G-vecs: dense smooth PW > Min 398 198 47 11954 4206 524 > Max 400 199 50 11960 4229 530 > Sum 1597 793 193 47833 16879 2103 > Tot 799 397 97 > > > Real Mesh > --------- > Global Dimensions Local Dimensions Processor Grid > .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. > 45 45 45 45 45 12 1 1 4 > Array leading dimensions ( nr1x, nr2x, nr3x ) = 45 45 45 > Local number of cell to store the grid ( nrxx ) = 24300 > Number of x-y planes for each processors: > nr3l = 12 11 11 11 > > Smooth Real Mesh > ---------------- > Global Dimensions Local Dimensions Processor Grid > .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. > 32 32 32 32 32 8 1 1 4 > Array leading dimensions ( nr1x, nr2x, nr3x ) = 32 32 32 > Local number of cell to store the grid ( nrxx ) = 8192 > Number of x-y planes for each processors: > nr3sl = 8 8 8 8 > > Small Box Real Mesh > ------------------- > Global Dimensions Local Dimensions Processor Grid > .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. > 20 20 20 20 20 20 1 1 1 > Array leading dimensions ( nr1x, nr2x, nr3x ) = 20 20 20 > Local number of cell to store the grid ( nrxx ) = 8000 > > unit vectors of box grid cell > in real space: in reciprocal space: > 4.4444 0.0000 0.0000 1.0000 0.0000 0.0000 > 0.0000 4.4444 0.0000 0.0000 1.0000 0.0000 > 0.0000 0.0000 4.4444 0.0000 0.0000 1.0000 > > Reciprocal Space Mesh > --------------------- > Large Mesh > Global(ngm_g) MinLocal MaxLocal Average > 23917 5977 5980 5979.25 > Smooth Mesh > Global(ngms_g) MinLocal MaxLocal Average > 8440 2103 2115 2110.00 > Wave function Mesh > Global(ngw_g) MinLocal MaxLocal Average > 1052 262 265 263.00 > > Small box Mesh > ngb = 2085 not distributed to processors > > > System geometry initialization > ------------------------------ > > unit vectors of box grid cell > in real space: in reciprocal space: > 4.4444 0.0000 0.0000 1.0000 0.0000 0.0000 > 0.0000 4.4444 0.0000 0.0000 1.0000 0.0000 > 0.0000 0.0000 4.4444 0.0000 0.0000 1.0000 > > Matrix Multiplication Performances > ortho mmul, time for parallel driver = 0.00001 with 1 procs > > Constraints matrixes will be distributed block like on > ortho sub-group = 1* 1 procs > > > > Pseudopotentials initialization > ------------------------------- > nlinit nh(is), ngb, is, kkbeta, lmaxq = 1 2085 > 1 > 271 1 > > qqq > 9.4958 > > nlinit nh(is), ngb, is, kkbeta, lmaxq = 8 2085 > 2 > 519 3 > > qqq > -0.2814 -0.1752 0.0000 0.0000 > -0.1752 -0.1519 0.0000 0.0000 > 0.0000 0.0000 3.4543 -1.8676 > 0.0000 0.0000 -1.8676 0.9140 > > > > Common initialization > > Specie: 1 > 1 indv= 1 ang. mom= 0 > > dion > 3.3279 > > Specie: 2 > 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 > 1.1855 -0.0482 0.0000 0.0000 > -0.0482 -0.1194 0.0000 0.0000 > 0.0000 0.0000 24.3757 -18.2972 > 0.0000 0.0000 -18.2972 13.6557 > > 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= 29.52173 > formf: vps(g=0)= -0.0027765 rhops(g=0)= -0.0009060 > formf: sum_g vps(g)= -1.3050001 sum_g rhops(g)= -0.0902936 > formf: vps(g=0)= -0.0018148 rhops(g=0)= -0.0058538 > formf: sum_g vps(g)= -0.4498604 sum_g rhops(g)= -4.2878454 > Delta V(G=0): 0.010996Ry, 0.299205eV > > from rhoofr: total integrated electronic density > in g-space = 8.000000 in r-space = 8.000000 > > nfi ekinc temph tempp etot enthal econs > econt vnhh xnhh0 vnhp xnhp0 > 1 0.20547 0.0 0.0 9.206680 9.206680 9.206680 > 9.412154 0.0000 0.0000 0.0000 0.0000 > 2 0.54614 0.0 0.0 8.634099 8.634099 8.634099 > 9.180239 0.0000 0.0000 0.0000 0.0000 > 3 0.92960 0.0 0.0 7.801131 7.801131 7.801131 > 8.730728 0.0000 0.0000 0.0000 0.0000 > 4 1.29225 0.0 0.0 6.766388 6.766388 6.766388 > 8.058638 0.0000 0.0000 0.0000 0.0000 > 5 1.61331 0.0 0.0 5.570100 5.570100 5.570100 > 7.183415 0.0000 0.0000 0.0000 0.0000 > 6 1.89270 0.0 0.0 4.237446 4.237446 4.237446 > 6.130149 0.0000 0.0000 0.0000 0.0000 > 7 2.13868 0.0 0.0 2.782184 2.782184 2.782184 > 4.920864 0.0000 0.0000 0.0000 0.0000 > 8 2.35942 0.0 0.0 1.212550 1.212550 1.212550 > 3.571971 0.0000 0.0000 0.0000 0.0000 > 9 2.55612 0.0 0.0 -0.459599 -0.459599 -0.459599 > 2.096525 0.0000 0.0000 0.0000 0.0000 > 10 2.71812 0.0 0.0 -2.207664 -2.207664 -2.207664 > 0.510455 0.0000 0.0000 0.0000 0.0000 > 11 2.82249 0.0 0.0 -3.981685 -3.981685 -3.981685 > -1.159192 0.0000 0.0000 0.0000 0.0000 > 12 2.84085 0.0 0.0 -5.708935 -5.708935 -5.708935 > -2.868084 0.0000 0.0000 0.0000 0.0000 > 13 2.75227 0.0 0.0 -7.307728 -7.307728 -7.307728 > -4.555457 0.0000 0.0000 0.0000 0.0000 > 14 2.55585 0.0 0.0 -8.709739 -8.709739 -8.709739 > -6.153889 0.0000 0.0000 0.0000 0.0000 > 15 2.27458 0.0 0.0 -9.878682 -9.878682 -9.878682 > -7.604103 0.0000 0.0000 0.0000 0.0000 > 16 1.94778 0.0 0.0 -10.815253 -10.815253 -10.815253 > -8.867475 0.0000 0.0000 0.0000 0.0000 > 17 1.61736 0.0 0.0 -11.548328 -11.548328 -11.548328 > -9.930970 0.0000 0.0000 0.0000 0.0000 > 18 1.31606 0.0 0.0 -12.120158 -12.120158 -12.120158 > -10.804103 0.0000 0.0000 0.0000 0.0000 > 19 1.06221 0.0 0.0 -12.573410 -12.573410 -12.573410 > -11.511197 0.0000 0.0000 0.0000 0.0000 > 20 0.86079 0.0 0.0 -12.943679 -12.943679 -12.943679 > -12.082893 0.0000 0.0000 0.0000 0.0000 > 21 0.70757 0.0 0.0 -13.257096 -13.257096 -13.257096 > -12.549527 0.0000 0.0000 0.0000 0.0000 > 22 0.59384 0.0 0.0 -13.531093 -13.531093 -13.531093 > -12.937255 0.0000 0.0000 0.0000 0.0000 > 23 0.50987 0.0 0.0 -13.776457 -13.776457 -13.776457 > -13.266583 0.0000 0.0000 0.0000 0.0000 > 24 0.44699 0.0 0.0 -13.999480 -13.999480 -13.999480 > -13.552494 0.0000 0.0000 0.0000 0.0000 > 25 0.39834 0.0 0.0 -14.203703 -14.203703 -14.203703 > -13.805361 0.0000 0.0000 0.0000 0.0000 > 26 0.35903 0.0 0.0 -14.391120 -14.391120 -14.391120 > -14.032094 0.0000 0.0000 0.0000 0.0000 > 27 0.32575 0.0 0.0 -14.562943 -14.562943 -14.562943 > -14.237194 0.0000 0.0000 0.0000 0.0000 > 28 0.29645 0.0 0.0 -14.720048 -14.720048 -14.720048 > -14.423597 0.0000 0.0000 0.0000 0.0000 > 29 0.26993 0.0 0.0 -14.863213 -14.863213 -14.863213 > -14.593286 0.0000 0.0000 0.0000 0.0000 > 30 0.24554 0.0 0.0 -14.993248 -14.993248 -14.993248 > -14.747711 0.0000 0.0000 0.0000 0.0000 > > writing restart file: /home/ras256us/calc/pspot/tempdir/cp_91.save > restart file written in 0.245 sec. > > > **************************************************** > Autopilot employ rules: > Rule event: dt 5.0000 > **************************************************** > > 31 0.08028 0.0 0.0 -15.111043 -15.111043 -15.111043 > -15.030767 0.0000 0.0000 0.0000 0.0000 > 32 0.10625 0.0 0.0 -15.217586 -15.217586 -15.217586 > -15.111339 0.0000 0.0000 0.0000 0.0000 > 33 0.15918 0.0 0.0 -15.352904 -15.352904 -15.352904 > -15.193728 0.0000 0.0000 0.0000 0.0000 > 34 0.19577 0.0 0.0 -15.498083 -15.498083 -15.498083 > -15.302312 0.0000 0.0000 0.0000 0.0000 > 35 0.21440 0.0 0.0 -15.640964 -15.640964 -15.640964 > -15.426563 0.0000 0.0000 0.0000 0.0000 > 36 0.21901 0.0 0.0 -15.775925 -15.775925 -15.775925 > -15.556919 0.0000 0.0000 0.0000 0.0000 > 37 0.21558 0.0 0.0 -15.902595 -15.902595 -15.902595 > -15.687011 0.0000 0.0000 0.0000 0.0000 > 38 0.20968 0.0 0.0 -16.023721 -16.023721 -16.023721 > -15.814036 0.0000 0.0000 0.0000 0.0000 > 39 0.20484 0.0 0.0 -16.142735 -16.142735 -16.142735 > -15.937896 0.0000 0.0000 0.0000 0.0000 > 40 0.20209 0.0 0.0 -16.261826 -16.261826 -16.261826 > -16.059738 0.0000 0.0000 0.0000 0.0000 > 41 0.20044 0.0 0.0 -16.381011 -16.381011 -16.381011 > -16.180568 0.0000 0.0000 0.0000 0.0000 > 42 0.19793 0.0 0.0 -16.498302 -16.498302 -16.498302 > -16.300371 0.0000 0.0000 0.0000 0.0000 > 43 0.19269 0.0 0.0 -16.610615 -16.610615 -16.610615 > -16.417923 0.0000 0.0000 0.0000 0.0000 > 44 0.18372 0.0 0.0 -16.714882 -16.714882 -16.714882 > -16.531165 0.0000 0.0000 0.0000 0.0000 > 45 0.17098 0.0 0.0 -16.808774 -16.808774 -16.808774 > -16.637793 0.0000 0.0000 0.0000 0.0000 > 46 0.15516 0.0 0.0 -16.890896 -16.890896 -16.890896 > -16.735740 0.0000 0.0000 0.0000 0.0000 > 47 0.13724 0.0 0.0 -16.960689 -16.960689 -16.960689 > -16.823454 0.0000 0.0000 0.0000 0.0000 > 48 0.11829 0.0 0.0 -17.018298 -17.018298 -17.018298 > -16.900005 0.0000 0.0000 0.0000 0.0000 > 49 0.09936 0.0 0.0 -17.064459 -17.064459 -17.064459 > -16.965102 0.0000 0.0000 0.0000 0.0000 > 50 0.08136 0.0 0.0 -17.100408 -17.100408 -17.100408 > -17.019050 0.0000 0.0000 0.0000 0.0000 > 51 0.06504 0.0 0.0 -17.127711 -17.127711 -17.127711 > -17.062673 0.0000 0.0000 0.0000 0.0000 > 52 0.05088 0.0 0.0 -17.148032 -17.148032 -17.148032 > -17.097156 0.0000 0.0000 0.0000 0.0000 > 53 0.03906 0.0 0.0 -17.162933 -17.162933 -17.162933 > -17.123877 0.0000 0.0000 0.0000 0.0000 > 54 0.02951 0.0 0.0 -17.173737 -17.173737 -17.173737 > -17.144231 0.0000 0.0000 0.0000 0.0000 > 55 0.02199 0.0 0.0 -17.181493 -17.181493 -17.181493 > -17.159507 0.0000 0.0000 0.0000 0.0000 > 56 0.01618 0.0 0.0 -17.187002 -17.187002 -17.187002 > -17.170823 0.0000 0.0000 0.0000 0.0000 > 57 0.01177 0.0 0.0 -17.190873 -17.190873 -17.190873 > -17.179103 0.0000 0.0000 0.0000 0.0000 > 58 0.00848 0.0 0.0 -17.193574 -17.193574 -17.193574 > -17.185096 0.0000 0.0000 0.0000 0.0000 > 59 0.00606 0.0 0.0 -17.195459 -17.195459 -17.195459 > -17.189397 0.0000 0.0000 0.0000 0.0000 > 60 0.00432 0.0 0.0 -17.196792 -17.196792 -17.196792 > -17.192468 0.0000 0.0000 0.0000 0.0000 > > writing restart file: /home/ras256us/calc/pspot/tempdir/cp_91.save > restart file written in 0.055 sec. > > > **************************************************** > Autopilot employ rules: > Rule event: dt 10.0000 > **************************************************** > > 61 0.00077 0.0 0.0 -17.197759 -17.197759 -17.197759 > -17.196985 0.0000 0.0000 0.0000 0.0000 > 62 0.00083 0.0 0.0 -17.198480 -17.198480 -17.198480 > -17.197646 0.0000 0.0000 0.0000 0.0000 > 63 0.00111 0.0 0.0 -17.199398 -17.199398 -17.199398 > -17.198285 0.0000 0.0000 0.0000 0.0000 > 64 0.00116 0.0 0.0 -17.200144 -17.200144 -17.200144 > -17.198988 0.0000 0.0000 0.0000 0.0000 > 65 0.00098 0.0 0.0 -17.200608 -17.200608 -17.200608 > -17.199625 0.0000 0.0000 0.0000 0.0000 > 66 0.00073 0.0 0.0 -17.200860 -17.200860 -17.200860 > -17.200129 0.0000 0.0000 0.0000 0.0000 > 67 0.00050 0.0 0.0 -17.200984 -17.200984 -17.200984 > -17.200488 0.0000 0.0000 0.0000 0.0000 > 68 0.00032 0.0 0.0 -17.201040 -17.201040 -17.201040 > -17.200724 0.0000 0.0000 0.0000 0.0000 > 69 0.00019 0.0 0.0 -17.201067 -17.201067 -17.201067 > -17.200872 0.0000 0.0000 0.0000 0.0000 > 70 0.00012 0.0 0.0 -17.201086 -17.201086 -17.201086 > -17.200965 0.0000 0.0000 0.0000 0.0000 > 71 0.00008 0.0 0.0 -17.201103 -17.201103 -17.201103 > -17.201024 0.0000 0.0000 0.0000 0.0000 > 72 0.00006 0.0 0.0 -17.201121 -17.201121 -17.201121 > -17.201064 0.0000 0.0000 0.0000 0.0000 > 73 0.00005 0.0 0.0 -17.201141 -17.201141 -17.201141 > -17.201095 0.0000 0.0000 0.0000 0.0000 > 74 0.00004 0.0 0.0 -17.201160 -17.201160 -17.201160 > -17.201121 0.0000 0.0000 0.0000 0.0000 > 75 0.00003 0.0 0.0 -17.201176 -17.201176 -17.201176 > -17.201143 0.0000 0.0000 0.0000 0.0000 > 76 0.00003 0.0 0.0 -17.201189 -17.201189 -17.201189 > -17.201161 0.0000 0.0000 0.0000 0.0000 > 77 0.00002 0.0 0.0 -17.201197 -17.201197 -17.201197 > -17.201176 0.0000 0.0000 0.0000 0.0000 > 78 0.00002 0.0 0.0 -17.201202 -17.201202 -17.201202 > -17.201187 0.0000 0.0000 0.0000 0.0000 > 79 0.00001 0.0 0.0 -17.201203 -17.201203 -17.201203 > -17.201194 0.0000 0.0000 0.0000 0.0000 > 80 0.00001 0.0 0.0 -17.201203 -17.201203 -17.201203 > -17.201198 0.0000 0.0000 0.0000 0.0000 > 81 0.00000 0.0 0.0 -17.201204 -17.201204 -17.201204 > -17.201200 0.0000 0.0000 0.0000 0.0000 > 82 0.00000 0.0 0.0 -17.201204 -17.201204 -17.201204 > -17.201202 0.0000 0.0000 0.0000 0.0000 > 83 0.00000 0.0 0.0 -17.201205 -17.201205 -17.201205 > -17.201203 0.0000 0.0000 0.0000 0.0000 > 84 0.00000 0.0 0.0 -17.201206 -17.201206 -17.201206 > -17.201204 0.0000 0.0000 0.0000 0.0000 > 85 0.00000 0.0 0.0 -17.201207 -17.201207 -17.201207 > -17.201205 0.0000 0.0000 0.0000 0.0000 > 86 0.00000 0.0 0.0 -17.201208 -17.201208 -17.201208 > -17.201206 0.0000 0.0000 0.0000 0.0000 > 87 0.00000 0.0 0.0 -17.201208 -17.201208 -17.201208 > -17.201207 0.0000 0.0000 0.0000 0.0000 > 88 0.00000 0.0 0.0 -17.201209 -17.201209 -17.201209 > -17.201208 0.0000 0.0000 0.0000 0.0000 > 89 0.00000 0.0 0.0 -17.201209 -17.201209 -17.201209 > -17.201208 0.0000 0.0000 0.0000 0.0000 > 90 0.00000 0.0 0.0 -17.201209 -17.201209 -17.201209 > -17.201209 0.0000 0.0000 0.0000 0.0000 > > writing restart file: /home/ras256us/calc/pspot/tempdir/cp_91.save > restart file written in 0.056 sec. > > > **************************************************** > Autopilot employ rules: > Rule event: isave 100 > Rule event: iprint 100 > Rule event: dt 15.0000 > **************************************************** > > 91 0.00000 0.0 0.0 -17.201209 -17.201209 -17.201209 > -17.201209 0.0000 0.0000 0.0000 0.0000 > 92 0.00000 0.0 0.0 -17.201209 -17.201209 -17.201209 > -17.201209 0.0000 0.0000 0.0000 0.0000 > 93 0.00000 0.0 0.0 -17.201209 -17.201209 -17.201209 > -17.201209 0.0000 0.0000 0.0000 0.0000 > 94 0.00000 0.0 0.0 -17.201209 -17.201209 -17.201209 > -17.201209 0.0000 0.0000 0.0000 0.0000 > 95 0.00000 0.0 0.0 -17.201209 -17.201209 -17.201209 > -17.201209 0.0000 0.0000 0.0000 0.0000 > 96 0.00000 0.0 0.0 -17.201209 -17.201209 -17.201209 > -17.201209 0.0000 0.0000 0.0000 0.0000 > 97 0.00000 0.0 0.0 -17.201209 -17.201209 -17.201209 > -17.201209 0.0000 0.0000 0.0000 0.0000 > 98 0.00000 0.0 0.0 -17.201209 -17.201209 -17.201209 > -17.201209 0.0000 0.0000 0.0000 0.0000 > 99 0.00000 0.0 0.0 -17.201209 -17.201209 -17.201209 > -17.201209 0.0000 0.0000 0.0000 0.0000 > 100 0.00000 0.0 0.0 -17.201209 -17.201209 -17.201209 > -17.201209 0.0000 0.0000 0.0000 0.0000 > > writing restart file: /home/ras256us/calc/pspot/tempdir/cp_91.save > restart file written in 0.056 sec. > > 101 0.00000 0.0 0.0 -17.201209 -17.201209 -17.201209 > -17.201209 0.0000 0.0000 0.0000 0.0000 > 102 0.00000 0.0 0.0 -17.201209 -17.201209 -17.201209 > -17.201209 0.0000 0.0000 0.0000 0.0000 > 103 0.00000 0.0 0.0 -17.201209 -17.201209 -17.201209 > -17.201209 0.0000 0.0000 0.0000 0.0000 > 104 0.00000 0.0 0.0 -17.201209 -17.201209 -17.201209 > -17.201209 0.0000 0.0000 0.0000 0.0000 > 105 0.00000 0.0 0.0 -17.201209 -17.201209 -17.201209 > -17.201209 0.0000 0.0000 0.0000 0.0000 > 106 0.00000 0.0 0.0 -17.201209 -17.201209 -17.201209 > -17.201209 0.0000 0.0000 0.0000 0.0000 > 107 0.00000 0.0 0.0 -17.201209 -17.201209 -17.201209 > -17.201209 0.0000 0.0000 0.0000 0.0000 > 108 0.00000 0.0 0.0 -17.201209 -17.201209 -17.201209 > -17.201209 0.0000 0.0000 0.0000 0.0000 > > MAIN: EKINC (thr) DETOT (thr) MAXFORCE > (thr) > MAIN: 0.782114D-09 0.1D-08 0.345324D-11 0.1D-03 0.000000D+00 > 0.1D+11 > MAIN: convergence achieved for system relaxation > > * Physical Quantities at step: 109 > > > total energy = -17.20120917457 Hartree a.u. > kinetic energy = 7.92367 Hartree a.u. > electrostatic energy = -22.93930 Hartree a.u. > esr = 0.15634 Hartree a.u. > eself = 29.52173 Hartree a.u. > pseudopotential energy = -2.49788 Hartree a.u. > n-l pseudopotential energy = 4.54519 Hartree a.u. > exchange-correlation energy = -4.23289 Hartree a.u. > average potential = 0.00000 Hartree a.u. > > > > Eigenvalues (eV), kp = 1 , spin = 1 > > -24.87 -12.59 -8.64 -6.62 > > > CELL_PARAMETERS > 10.00000000 0.00000000 0.00000000 > 0.00000000 10.00000000 0.00000000 > 0.00000000 0.00000000 10.00000000 > > System Density [g/cm^3] : 0.2019 > > > Center of mass square displacement (a.u.): 0.000000 > > ATOMIC_POSITIONS > H 0.571642E+00 0.943352E+00 0.965650E+00 > H -0.243397E+00 -0.435015E+00 -0.137874E+01 > O -0.328246E+00 -0.508525E+00 0.413094E+00 > > ATOMIC_VELOCITIES > H 0.000000E+00 0.000000E+00 0.000000E+00 > H 0.000000E+00 0.000000E+00 0.000000E+00 > O 0.000000E+00 0.000000E+00 0.000000E+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 > 109 0.00000 0.0 0.0 -17.201209 -17.201209 -17.201209 > -17.201209 0.0000 0.0000 0.0000 0.0000 > > MAIN: EKINC (thr) DETOT (thr) MAXFORCE > (thr) > MAIN: 0.576809D-09 0.1D-08 0.148795D-09 0.1D-03 0.000000D+00 > 0.1D+11 > MAIN: convergence achieved for system relaxation > > writing restart file: /home/ras256us/calc/pspot/tempdir/cp_91.save > restart file written in 0.055 sec. > > > > Averaged Physical Quantities > accumulated this run > ekinc : 0.40422 0.40422 (AU) > ekin : 8.24917 8.24917 (AU) > epot : -26.38891 -26.38891 (AU) > total energy : -14.07270 -14.07270 (AU) > temperature : 0.00000 0.00000 (K ) > enthalpy : -14.07270 -14.07270 (AU) > econs : -14.07270 -14.07270 (AU) > pressure : 0.00000 0.00000 (Gpa) > volume : 1000.00000 1000.00000 (AU) > > > initialize : 1.31s CPU 2.19s WALL ( 1 calls) > main_loop : 3.68s CPU 4.66s WALL ( 109 calls) > > Called by main_loop: > move_electro : 3.60s CPU 4.35s WALL ( 109 calls) > ortho : 0.05s CPU 0.08s WALL ( 110 calls) > updatc : 0.01s CPU 0.01s WALL ( 110 calls) > strucf : 0.00s CPU 0.00s WALL ( 1 calls) > calbec : 0.00s CPU 0.00s WALL ( 111 calls) > > Called by move_electrons: > rhoofr : 0.50s CPU 0.92s WALL ( 110 calls) > vofrho : 2.40s CPU 3.02s WALL ( 110 calls) > dforce : 0.09s CPU 0.12s WALL ( 220 calls) > calphi : 0.00s CPU 0.02s WALL ( 110 calls) > newd : 0.63s CPU 0.64s WALL ( 110 calls) > > Called by ortho: > ortho_iter : 0.01s CPU 0.01s WALL ( 110 calls) > rsg : 0.01s CPU 0.02s WALL ( 110 calls) > rhoset : 0.01s CPU 0.02s WALL ( 110 calls) > sigset : 0.00s CPU 0.00s WALL ( 110 calls) > tauset : 0.00s CPU 0.00s WALL ( 110 calls) > > Small boxes: > rhov : 0.26s CPU 0.35s WALL ( 110 calls) > fftb : 0.43s CPU 0.43s WALL ( 4512 calls) > > Low-level routines: > prefor : 0.00s CPU 0.00s WALL ( 110 calls) > nlsm1 : 0.02s CPU 0.02s WALL ( 331 calls) > fft : 1.20s CPU 1.81s WALL ( 990 calls) > ffts : 0.09s CPU 0.17s WALL ( 220 calls) > fftw : 0.12s CPU 0.25s WALL ( 660 calls) > fft_scatter : 0.89s CPU 1.41s WALL ( 1870 calls) > betagx : 0.69s CPU 0.69s WALL ( 1 calls) > qradx : 0.37s CPU 0.39s WALL ( 1 calls) > gram : 0.00s CPU 0.00s WALL ( 1 calls) > nlinit : 1.25s CPU 1.36s WALL ( 1 calls) > init_dim : 0.01s CPU 0.03s WALL ( 1 calls) > newnlinit : 0.13s CPU 0.15s WALL ( 1 calls) > from_scratch : 0.04s CPU 0.48s WALL ( 1 calls) > ortho_iter : 0.01s CPU 0.01s WALL ( 110 calls) > > > CP : 5.22s CPU 7.68s WALL > > > This run was terminated on: 15:37:49 27Jun2014 > > =------------------------------------------------------------------------------= > JOB DONE. > =------------------------------------------------------------------------------= > -- > Thanks > Ravi > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 College of Science & Technology, Temple University, Philadelphia PA, USA International Centre for Theoretical Physics, Trieste. Italy.
