[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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