[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
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34 0.19577 0.0 0.0 -15.498083 -15.498083 -15.498083
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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
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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
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43 0.19269 0.0 0.0 -16.610615 -16.610615 -16.610615
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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
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55 0.02199 0.0 0.0 -17.181493 -17.181493 -17.181493
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56 0.01618 0.0 0.0 -17.187002 -17.187002 -17.187002
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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
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62 0.00083 0.0 0.0 -17.198480 -17.198480 -17.198480
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63 0.00111 0.0 0.0 -17.199398 -17.199398 -17.199398
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70 0.00012 0.0 0.0 -17.201086 -17.201086 -17.201086
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71 0.00008 0.0 0.0 -17.201103 -17.201103 -17.201103
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72 0.00006 0.0 0.0 -17.201121 -17.201121 -17.201121
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73 0.00005 0.0 0.0 -17.201141 -17.201141 -17.201141
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76 0.00003 0.0 0.0 -17.201189 -17.201189 -17.201189
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77 0.00002 0.0 0.0 -17.201197 -17.201197 -17.201197
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78 0.00002 0.0 0.0 -17.201202 -17.201202 -17.201202
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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
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