[Pw_forum] job doesnot complete for CP md

Ravi Kiran ravikirans.87 at gmail.com
Mon Jun 30 20:18:01 CEST 2014


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 ?



 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 <http://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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140630/074ed2c9/attachment.html>


More information about the users mailing list