[Pw_forum] job doesnot complete for CP md

Axel Kohlmeyer akohlmey at gmail.com
Mon Jun 30 20:21:20 CEST 2014


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.



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