[Pw_forum] Should I enable hyper-threading on QE v5.3.0?
Rolly Ng
rollyng at gmail.com
Wed Feb 8 15:58:10 CET 2017
Dear All,
I think that it is generally recommended to switch off hyper-threading
on Intel processors for running QE. My machine has dual E5-2683v3 and
256GB RAM, QE v5.3.0 was compiled with Intel Parallel Studio 2015.
The AUSURF112 benchmark output (as attached) shows that enabling
hyper-threading actually reduce the wall time by 19.7%!
This is very different to what I once believed.
Should I enable hyper-threading for all compute node on the cluster
which has 200 physical cores?
Thanks,
Rolly
--
PhD. Research Fellow,
Dept. of Physics & Materials Science,
City University of Hong Kong
Tel: +852 3442 4000
Fax: +852 3442 0538
-------------- next part --------------
Program PWSCF v.5.3.0 (svn rev. 11974) starts on 8Feb2017 at 20:11:58
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 28 processors
R & G space division: proc/nbgrp/npool/nimage = 28
Reading input from /home/MS70/rolly/AUSURF112/ausurf.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per k-point group (pool) will be used
scalapack distributed-memory algorithm (size of sub-group: 3* 3 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 422 211 54 77082 27242 3594
Max 423 212 55 77087 27279 3603
Sum 11837 5915 1537 2158381 763307 100747
Title:
DEISA pw benchmark
bravais-lattice index = 8
lattice parameter (alat) = 38.7583 a.u.
unit-cell volume = 45191.4962 (a.u.)^3
number of atoms/cell = 112
number of atomic types = 1
number of electrons = 1232.00
number of Kohn-Sham states= 800
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 200.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
celldm(1)= 38.758300 celldm(2)= 0.494393 celldm(3)= 1.569966
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 0.494393 0.000000 )
a(3) = ( 0.000000 0.000000 1.569966 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 2.022682 0.000000 )
b(3) = ( 0.000000 0.000000 0.636956 )
PseudoPot. # 1 for Au read from file:
/home/MS70/rolly/AUSURF112/Au.pbe-nd-van.UPF
MD5 check sum: deb5c07af10777505a79e28f5b4b4115
Pseudo is Ultrasoft + core correction, Zval = 11.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 985 points, 3 beta functions with:
l(1) = 1
l(2) = 2
l(3) = 2
Q(r) pseudized with 8 coefficients, rinner = 1.100 1.100 1.100
1.100 1.100
atomic species valence mass pseudopotential
AU 11.00 196.96000 Au( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 AU tau( 1) = ( 1.4278395 1.9784974 0.3497317 )
2 AU tau( 2) = ( 1.4278395 1.7313987 0.3497317 )
3 AU tau( 3) = ( 1.5706478 1.9784974 0.3497317 )
4 AU tau( 4) = ( 1.5706478 1.7313987 0.3497317 )
5 AU tau( 5) = ( 1.7134072 1.9784974 0.3497317 )
6 AU tau( 6) = ( 1.7134072 1.7313987 0.3497317 )
7 AU tau( 7) = ( 1.8562156 1.9784974 0.3497317 )
8 AU tau( 8) = ( 1.8562156 1.7313987 0.3497317 )
9 AU tau( 9) = ( 1.9989753 1.9784974 0.3497317 )
10 AU tau( 10) = ( 1.9989753 1.7313987 0.3497317 )
11 AU tau( 11) = ( 2.1417836 1.9784974 0.3497317 )
12 AU tau( 12) = ( 2.1417836 1.7313987 0.3497317 )
13 AU tau( 13) = ( 2.2845431 1.9784974 0.3497317 )
14 AU tau( 14) = ( 2.2845431 1.7313987 0.3497317 )
15 AU tau( 15) = ( 1.4278395 2.0609450 0.2331545 )
16 AU tau( 16) = ( 1.4278395 1.8138461 0.2331545 )
17 AU tau( 17) = ( 1.5706478 2.0609450 0.2331545 )
18 AU tau( 18) = ( 1.5706478 1.8138461 0.2331545 )
19 AU tau( 19) = ( 1.7134072 2.0609450 0.2331545 )
20 AU tau( 20) = ( 1.7134072 1.8138461 0.2331545 )
21 AU tau( 21) = ( 1.8562156 2.0609450 0.2331545 )
22 AU tau( 22) = ( 1.8562156 1.8138461 0.2331545 )
23 AU tau( 23) = ( 1.9989753 2.0609450 0.2331545 )
24 AU tau( 24) = ( 1.9989753 1.8138461 0.2331545 )
25 AU tau( 25) = ( 2.1417836 2.0609450 0.2331545 )
26 AU tau( 26) = ( 2.1417836 1.8138461 0.2331545 )
27 AU tau( 27) = ( 2.2845431 2.0609450 0.2331545 )
28 AU tau( 28) = ( 2.2845431 1.8138461 0.2331545 )
29 AU tau( 29) = ( 1.4992193 2.1021445 0.3497317 )
30 AU tau( 30) = ( 1.4992193 1.8550456 0.3497317 )
31 AU tau( 31) = ( 1.6420276 2.1021445 0.3497317 )
32 AU tau( 32) = ( 1.6420276 1.8550456 0.3497317 )
33 AU tau( 33) = ( 1.7847871 2.1021445 0.3497317 )
34 AU tau( 34) = ( 1.7847871 1.8550456 0.3497317 )
35 AU tau( 35) = ( 1.9275954 2.1021445 0.3497317 )
36 AU tau( 36) = ( 1.9275954 1.8550456 0.3497317 )
37 AU tau( 37) = ( 2.0704038 2.1021445 0.3497317 )
38 AU tau( 38) = ( 2.0704038 1.8550456 0.3497317 )
39 AU tau( 39) = ( 2.2131632 2.1021445 0.3497317 )
40 AU tau( 40) = ( 2.2131632 1.8550456 0.3497317 )
41 AU tau( 41) = ( 2.3559716 2.1021445 0.3497317 )
42 AU tau( 42) = ( 2.3559716 1.8550456 0.3497317 )
43 AU tau( 43) = ( 1.4992193 1.6901992 0.2331545 )
44 AU tau( 44) = ( 1.4992193 1.9374930 0.2331545 )
45 AU tau( 45) = ( 1.6420276 1.6901992 0.2331545 )
46 AU tau( 46) = ( 1.6420276 1.9374930 0.2331545 )
47 AU tau( 47) = ( 1.7847871 1.6901992 0.2331545 )
48 AU tau( 48) = ( 1.7847871 1.9374930 0.2331545 )
49 AU tau( 49) = ( 1.9275954 1.6901992 0.2331545 )
50 AU tau( 50) = ( 1.9275954 1.9374930 0.2331545 )
51 AU tau( 51) = ( 2.0704038 1.6901992 0.2331545 )
52 AU tau( 52) = ( 2.0704038 1.9374930 0.2331545 )
53 AU tau( 53) = ( 2.2131632 1.6901992 0.2331545 )
54 AU tau( 54) = ( 2.2131632 1.9374930 0.2331545 )
55 AU tau( 55) = ( 2.3559716 1.6901992 0.2331545 )
56 AU tau( 56) = ( 2.3559716 1.9374930 0.2331545 )
57 AU tau( 57) = ( 1.4278395 1.9784974 0.0000000 )
58 AU tau( 58) = ( 1.4278395 1.7313987 0.0000000 )
59 AU tau( 59) = ( 1.5706478 1.9784974 0.0000000 )
60 AU tau( 60) = ( 1.5706478 1.7313987 0.0000000 )
61 AU tau( 61) = ( 1.7134072 1.9784974 0.0000000 )
62 AU tau( 62) = ( 1.7134072 1.7313987 0.0000000 )
63 AU tau( 63) = ( 1.8562156 1.9784974 0.0000000 )
64 AU tau( 64) = ( 1.8562156 1.7313987 0.0000000 )
65 AU tau( 65) = ( 1.9989753 1.9784974 0.0000000 )
66 AU tau( 66) = ( 1.9989753 1.7313987 0.0000000 )
67 AU tau( 67) = ( 2.1417836 1.9784974 0.0000000 )
68 AU tau( 68) = ( 2.1417836 1.7313987 0.0000000 )
69 AU tau( 69) = ( 2.2845431 1.9784974 0.0000000 )
70 AU tau( 70) = ( 2.2845431 1.7313987 0.0000000 )
71 AU tau( 71) = ( 1.4992193 2.0196968 0.1165772 )
72 AU tau( 72) = ( 1.4992193 1.7725979 0.1165772 )
73 AU tau( 73) = ( 1.6420276 2.0196968 0.1165772 )
74 AU tau( 74) = ( 1.6420276 1.7725979 0.1165772 )
75 AU tau( 75) = ( 1.7847871 2.0196968 0.1165772 )
76 AU tau( 76) = ( 1.7847871 1.7725979 0.1165772 )
77 AU tau( 77) = ( 1.9275954 2.0196968 0.1165772 )
78 AU tau( 78) = ( 1.9275954 1.7725979 0.1165772 )
79 AU tau( 79) = ( 2.0704038 2.0196968 0.1165772 )
80 AU tau( 80) = ( 2.0704038 1.7725979 0.1165772 )
81 AU tau( 81) = ( 2.2131632 2.0196968 0.1165772 )
82 AU tau( 82) = ( 2.2131632 1.7725979 0.1165772 )
83 AU tau( 83) = ( 2.3559716 2.0196968 0.1165772 )
84 AU tau( 84) = ( 2.3559716 1.7725979 0.1165772 )
85 AU tau( 85) = ( 1.4278395 2.1433437 0.1165772 )
86 AU tau( 86) = ( 1.4278395 1.8962938 0.1165772 )
87 AU tau( 87) = ( 1.5706478 2.1433437 0.1165772 )
88 AU tau( 88) = ( 1.5706478 1.8962938 0.1165772 )
89 AU tau( 89) = ( 1.7134072 2.1433437 0.1165772 )
90 AU tau( 90) = ( 1.7134072 1.8962938 0.1165772 )
91 AU tau( 91) = ( 1.8562156 2.1433437 0.1165772 )
92 AU tau( 92) = ( 1.8562156 1.8962938 0.1165772 )
93 AU tau( 93) = ( 1.9989753 2.1433437 0.1165772 )
94 AU tau( 94) = ( 1.9989753 1.8962938 0.1165772 )
95 AU tau( 95) = ( 2.1417836 2.1433437 0.1165772 )
96 AU tau( 96) = ( 2.1417836 1.8962938 0.1165772 )
97 AU tau( 97) = ( 2.2845431 2.1433437 0.1165772 )
98 AU tau( 98) = ( 2.2845431 1.8962938 0.1165772 )
99 AU tau( 99) = ( 1.4992193 2.1021445 0.0000000 )
100 AU tau( 100) = ( 1.4992193 1.8550456 0.0000000 )
101 AU tau( 101) = ( 1.6420276 2.1021445 0.0000000 )
102 AU tau( 102) = ( 1.6420276 1.8550456 0.0000000 )
103 AU tau( 103) = ( 1.7847871 2.1021445 0.0000000 )
104 AU tau( 104) = ( 1.7847871 1.8550456 0.0000000 )
105 AU tau( 105) = ( 1.9275954 2.1021445 0.0000000 )
106 AU tau( 106) = ( 1.9275954 1.8550456 0.0000000 )
107 AU tau( 107) = ( 2.0704038 2.1021445 0.0000000 )
108 AU tau( 108) = ( 2.0704038 1.8550456 0.0000000 )
109 AU tau( 109) = ( 2.2131632 2.1021445 0.0000000 )
110 AU tau( 110) = ( 2.2131632 1.8550456 0.0000000 )
111 AU tau( 111) = ( 2.3559716 2.1021445 0.0000000 )
112 AU tau( 112) = ( 2.3559716 1.8550456 0.0000000 )
number of k points= 2 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
cart. coord. in units 2pi/alat
k( 1) = ( 0.2500000 0.5056706 0.0000000), wk = 1.0000000
k( 2) = ( -0.2500000 0.5056706 0.0000000), wk = 1.0000000
Dense grid: 2158381 G-vectors FFT dimensions: ( 180, 90, 288)
Smooth grid: 763307 G-vectors FFT dimensions: ( 125, 64, 200)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 41.77 Mb ( 3422, 800)
NL pseudopotentials 76.03 Mb ( 3422, 1456)
Each V/rho on FFT grid 2.72 Mb ( 178200)
Each G-vector array 0.59 Mb ( 77087)
G-vector shells 0.29 Mb ( 38129)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 167.09 Mb ( 3422, 3200)
Each subspace H/S matrix 17.34 Mb ( 1066, 1066)
Each <psi_i|beta_j> matrix 17.77 Mb ( 1456, 800)
Arrays for rho mixing 21.75 Mb ( 178200, 8)
Initial potential from superposition of free atoms
Check: negative starting charge= -3.040007
starting charge 1230.69946, renormalised to 1232.00000
negative rho (up, down): 3.043E+00 0.000E+00
Starting wfc are 1008 randomized atomic wfcs
total cpu time spent up to now is 31.0 secs
per-process dynamical memory: 297.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.46E-04, avg # of iterations = 9.5
negative rho (up, down): 2.992E+00 0.000E+00
total cpu time spent up to now is 316.1 secs
total energy = -11423.48940434 Ry
Harris-Foulkes estimate = -11428.44517877 Ry
estimated scf accuracy < 6.32226871 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.13E-04, avg # of iterations = 10.5
negative rho (up, down): 2.994E+00 0.000E+00
total cpu time spent up to now is 794.3 secs
total energy = -11408.20852073 Ry
Harris-Foulkes estimate = -11440.28896927 Ry
estimated scf accuracy < 197.36503271 Ry
End of self-consistent calculation
convergence NOT achieved after 2 iterations: stopping
init_run : 30.20s CPU 30.89s WALL ( 1 calls)
electrons : 748.81s CPU 763.27s WALL ( 1 calls)
Called by init_run:
wfcinit : 26.04s CPU 26.39s WALL ( 1 calls)
potinit : 0.73s CPU 0.74s WALL ( 1 calls)
Called by electrons:
c_bands : 722.17s CPU 736.07s WALL ( 3 calls)
sum_band : 25.01s CPU 25.36s WALL ( 3 calls)
v_of_rho : 0.75s CPU 0.76s WALL ( 3 calls)
newd : 1.47s CPU 1.75s WALL ( 3 calls)
mix_rho : 0.09s CPU 0.10s WALL ( 3 calls)
Called by c_bands:
init_us_2 : 0.62s CPU 0.65s WALL ( 14 calls)
cegterg : 719.17s CPU 733.05s WALL ( 6 calls)
Called by sum_band:
sum_band:bec : 0.12s CPU 0.12s WALL ( 6 calls)
addusdens : 1.63s CPU 1.90s WALL ( 3 calls)
Called by *egterg:
h_psi : 127.72s CPU 128.12s WALL ( 60 calls)
s_psi : 23.39s CPU 23.46s WALL ( 60 calls)
g_psi : 0.33s CPU 0.33s WALL ( 52 calls)
cdiaghg : 493.58s CPU 505.34s WALL ( 56 calls)
Called by h_psi:
add_vuspsi : 23.56s CPU 23.70s WALL ( 60 calls)
General routines
calbec : 29.96s CPU 30.04s WALL ( 66 calls)
fft : 0.80s CPU 0.81s WALL ( 50 calls)
ffts : 0.02s CPU 0.03s WALL ( 6 calls)
fftw : 74.67s CPU 74.73s WALL ( 36410 calls)
interpolate : 0.13s CPU 0.14s WALL ( 6 calls)
davcio : 0.00s CPU 0.07s WALL ( 6 calls)
Parallel routines
fft_scatter : 14.38s CPU 14.46s WALL ( 36466 calls)
PWSCF : 12m59.11s CPU 13m14.41s WALL
This run was terminated on: 20:25:13 8Feb2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
-------------- next part --------------
Program PWSCF v.5.3.0 (svn rev. 11974) starts on 21Sep2016 at 20: 9:55
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 56 processors
R & G space division: proc/nbgrp/npool/nimage = 56
Reading input from /home/MS70/rolly/AUSURF112/ausurf112.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per k-point group (pool) will be used
scalapack distributed-memory algorithm (size of sub-group: 5* 5 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 211 105 27 38539 13615 1797
Max 212 106 28 38546 13643 1806
Sum 11837 5915 1537 2158381 763307 100747
Title:
DEISA pw benchmark
bravais-lattice index = 8
lattice parameter (alat) = 38.7583 a.u.
unit-cell volume = 45191.4962 (a.u.)^3
number of atoms/cell = 112
number of atomic types = 1
number of electrons = 1232.00
number of Kohn-Sham states= 800
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 200.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
celldm(1)= 38.758300 celldm(2)= 0.494393 celldm(3)= 1.569966
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 0.494393 0.000000 )
a(3) = ( 0.000000 0.000000 1.569966 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 2.022682 0.000000 )
b(3) = ( 0.000000 0.000000 0.636956 )
PseudoPot. # 1 for Au read from file:
/home/MS70/rolly/AUSURF112/Au.pbe-nd-van.UPF
MD5 check sum: deb5c07af10777505a79e28f5b4b4115
Pseudo is Ultrasoft + core correction, Zval = 11.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 985 points, 3 beta functions with:
l(1) = 1
l(2) = 2
l(3) = 2
Q(r) pseudized with 8 coefficients, rinner = 1.100 1.100 1.100
1.100 1.100
atomic species valence mass pseudopotential
AU 11.00 196.96000 Au( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 AU tau( 1) = ( 1.4278395 1.9784974 0.3497317 )
2 AU tau( 2) = ( 1.4278395 1.7313987 0.3497317 )
3 AU tau( 3) = ( 1.5706478 1.9784974 0.3497317 )
4 AU tau( 4) = ( 1.5706478 1.7313987 0.3497317 )
5 AU tau( 5) = ( 1.7134072 1.9784974 0.3497317 )
6 AU tau( 6) = ( 1.7134072 1.7313987 0.3497317 )
7 AU tau( 7) = ( 1.8562156 1.9784974 0.3497317 )
8 AU tau( 8) = ( 1.8562156 1.7313987 0.3497317 )
9 AU tau( 9) = ( 1.9989753 1.9784974 0.3497317 )
10 AU tau( 10) = ( 1.9989753 1.7313987 0.3497317 )
11 AU tau( 11) = ( 2.1417836 1.9784974 0.3497317 )
12 AU tau( 12) = ( 2.1417836 1.7313987 0.3497317 )
13 AU tau( 13) = ( 2.2845431 1.9784974 0.3497317 )
14 AU tau( 14) = ( 2.2845431 1.7313987 0.3497317 )
15 AU tau( 15) = ( 1.4278395 2.0609450 0.2331545 )
16 AU tau( 16) = ( 1.4278395 1.8138461 0.2331545 )
17 AU tau( 17) = ( 1.5706478 2.0609450 0.2331545 )
18 AU tau( 18) = ( 1.5706478 1.8138461 0.2331545 )
19 AU tau( 19) = ( 1.7134072 2.0609450 0.2331545 )
20 AU tau( 20) = ( 1.7134072 1.8138461 0.2331545 )
21 AU tau( 21) = ( 1.8562156 2.0609450 0.2331545 )
22 AU tau( 22) = ( 1.8562156 1.8138461 0.2331545 )
23 AU tau( 23) = ( 1.9989753 2.0609450 0.2331545 )
24 AU tau( 24) = ( 1.9989753 1.8138461 0.2331545 )
25 AU tau( 25) = ( 2.1417836 2.0609450 0.2331545 )
26 AU tau( 26) = ( 2.1417836 1.8138461 0.2331545 )
27 AU tau( 27) = ( 2.2845431 2.0609450 0.2331545 )
28 AU tau( 28) = ( 2.2845431 1.8138461 0.2331545 )
29 AU tau( 29) = ( 1.4992193 2.1021445 0.3497317 )
30 AU tau( 30) = ( 1.4992193 1.8550456 0.3497317 )
31 AU tau( 31) = ( 1.6420276 2.1021445 0.3497317 )
32 AU tau( 32) = ( 1.6420276 1.8550456 0.3497317 )
33 AU tau( 33) = ( 1.7847871 2.1021445 0.3497317 )
34 AU tau( 34) = ( 1.7847871 1.8550456 0.3497317 )
35 AU tau( 35) = ( 1.9275954 2.1021445 0.3497317 )
36 AU tau( 36) = ( 1.9275954 1.8550456 0.3497317 )
37 AU tau( 37) = ( 2.0704038 2.1021445 0.3497317 )
38 AU tau( 38) = ( 2.0704038 1.8550456 0.3497317 )
39 AU tau( 39) = ( 2.2131632 2.1021445 0.3497317 )
40 AU tau( 40) = ( 2.2131632 1.8550456 0.3497317 )
41 AU tau( 41) = ( 2.3559716 2.1021445 0.3497317 )
42 AU tau( 42) = ( 2.3559716 1.8550456 0.3497317 )
43 AU tau( 43) = ( 1.4992193 1.6901992 0.2331545 )
44 AU tau( 44) = ( 1.4992193 1.9374930 0.2331545 )
45 AU tau( 45) = ( 1.6420276 1.6901992 0.2331545 )
46 AU tau( 46) = ( 1.6420276 1.9374930 0.2331545 )
47 AU tau( 47) = ( 1.7847871 1.6901992 0.2331545 )
48 AU tau( 48) = ( 1.7847871 1.9374930 0.2331545 )
49 AU tau( 49) = ( 1.9275954 1.6901992 0.2331545 )
50 AU tau( 50) = ( 1.9275954 1.9374930 0.2331545 )
51 AU tau( 51) = ( 2.0704038 1.6901992 0.2331545 )
52 AU tau( 52) = ( 2.0704038 1.9374930 0.2331545 )
53 AU tau( 53) = ( 2.2131632 1.6901992 0.2331545 )
54 AU tau( 54) = ( 2.2131632 1.9374930 0.2331545 )
55 AU tau( 55) = ( 2.3559716 1.6901992 0.2331545 )
56 AU tau( 56) = ( 2.3559716 1.9374930 0.2331545 )
57 AU tau( 57) = ( 1.4278395 1.9784974 0.0000000 )
58 AU tau( 58) = ( 1.4278395 1.7313987 0.0000000 )
59 AU tau( 59) = ( 1.5706478 1.9784974 0.0000000 )
60 AU tau( 60) = ( 1.5706478 1.7313987 0.0000000 )
61 AU tau( 61) = ( 1.7134072 1.9784974 0.0000000 )
62 AU tau( 62) = ( 1.7134072 1.7313987 0.0000000 )
63 AU tau( 63) = ( 1.8562156 1.9784974 0.0000000 )
64 AU tau( 64) = ( 1.8562156 1.7313987 0.0000000 )
65 AU tau( 65) = ( 1.9989753 1.9784974 0.0000000 )
66 AU tau( 66) = ( 1.9989753 1.7313987 0.0000000 )
67 AU tau( 67) = ( 2.1417836 1.9784974 0.0000000 )
68 AU tau( 68) = ( 2.1417836 1.7313987 0.0000000 )
69 AU tau( 69) = ( 2.2845431 1.9784974 0.0000000 )
70 AU tau( 70) = ( 2.2845431 1.7313987 0.0000000 )
71 AU tau( 71) = ( 1.4992193 2.0196968 0.1165772 )
72 AU tau( 72) = ( 1.4992193 1.7725979 0.1165772 )
73 AU tau( 73) = ( 1.6420276 2.0196968 0.1165772 )
74 AU tau( 74) = ( 1.6420276 1.7725979 0.1165772 )
75 AU tau( 75) = ( 1.7847871 2.0196968 0.1165772 )
76 AU tau( 76) = ( 1.7847871 1.7725979 0.1165772 )
77 AU tau( 77) = ( 1.9275954 2.0196968 0.1165772 )
78 AU tau( 78) = ( 1.9275954 1.7725979 0.1165772 )
79 AU tau( 79) = ( 2.0704038 2.0196968 0.1165772 )
80 AU tau( 80) = ( 2.0704038 1.7725979 0.1165772 )
81 AU tau( 81) = ( 2.2131632 2.0196968 0.1165772 )
82 AU tau( 82) = ( 2.2131632 1.7725979 0.1165772 )
83 AU tau( 83) = ( 2.3559716 2.0196968 0.1165772 )
84 AU tau( 84) = ( 2.3559716 1.7725979 0.1165772 )
85 AU tau( 85) = ( 1.4278395 2.1433437 0.1165772 )
86 AU tau( 86) = ( 1.4278395 1.8962938 0.1165772 )
87 AU tau( 87) = ( 1.5706478 2.1433437 0.1165772 )
88 AU tau( 88) = ( 1.5706478 1.8962938 0.1165772 )
89 AU tau( 89) = ( 1.7134072 2.1433437 0.1165772 )
90 AU tau( 90) = ( 1.7134072 1.8962938 0.1165772 )
91 AU tau( 91) = ( 1.8562156 2.1433437 0.1165772 )
92 AU tau( 92) = ( 1.8562156 1.8962938 0.1165772 )
93 AU tau( 93) = ( 1.9989753 2.1433437 0.1165772 )
94 AU tau( 94) = ( 1.9989753 1.8962938 0.1165772 )
95 AU tau( 95) = ( 2.1417836 2.1433437 0.1165772 )
96 AU tau( 96) = ( 2.1417836 1.8962938 0.1165772 )
97 AU tau( 97) = ( 2.2845431 2.1433437 0.1165772 )
98 AU tau( 98) = ( 2.2845431 1.8962938 0.1165772 )
99 AU tau( 99) = ( 1.4992193 2.1021445 0.0000000 )
100 AU tau( 100) = ( 1.4992193 1.8550456 0.0000000 )
101 AU tau( 101) = ( 1.6420276 2.1021445 0.0000000 )
102 AU tau( 102) = ( 1.6420276 1.8550456 0.0000000 )
103 AU tau( 103) = ( 1.7847871 2.1021445 0.0000000 )
104 AU tau( 104) = ( 1.7847871 1.8550456 0.0000000 )
105 AU tau( 105) = ( 1.9275954 2.1021445 0.0000000 )
106 AU tau( 106) = ( 1.9275954 1.8550456 0.0000000 )
107 AU tau( 107) = ( 2.0704038 2.1021445 0.0000000 )
108 AU tau( 108) = ( 2.0704038 1.8550456 0.0000000 )
109 AU tau( 109) = ( 2.2131632 2.1021445 0.0000000 )
110 AU tau( 110) = ( 2.2131632 1.8550456 0.0000000 )
111 AU tau( 111) = ( 2.3559716 2.1021445 0.0000000 )
112 AU tau( 112) = ( 2.3559716 1.8550456 0.0000000 )
number of k points= 2 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
cart. coord. in units 2pi/alat
k( 1) = ( 0.2500000 0.5056706 0.0000000), wk = 1.0000000
k( 2) = ( -0.2500000 0.5056706 0.0000000), wk = 1.0000000
Dense grid: 2158381 G-vectors FFT dimensions: ( 180, 90, 288)
Smooth grid: 763307 G-vectors FFT dimensions: ( 125, 64, 200)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 20.67 Mb ( 1693, 800)
NL pseudopotentials 37.61 Mb ( 1693, 1456)
Each V/rho on FFT grid 1.48 Mb ( 97200)
Each G-vector array 0.29 Mb ( 38546)
G-vector shells 0.15 Mb ( 19213)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 82.67 Mb ( 1693, 3200)
Each subspace H/S matrix 6.25 Mb ( 640, 640)
Each <psi_i|beta_j> matrix 17.77 Mb ( 1456, 800)
Arrays for rho mixing 11.87 Mb ( 97200, 8)
Initial potential from superposition of free atoms
Check: negative starting charge= -3.040007
starting charge 1230.69946, renormalised to 1232.00000
negative rho (up, down): 3.043E+00 0.000E+00
Starting wfc are 1008 randomized atomic wfcs
total cpu time spent up to now is 39.1 secs
per-process dynamical memory: 183.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 7.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.47E-04, avg # of iterations = 5.5
negative rho (up, down): 2.992E+00 0.000E+00
total cpu time spent up to now is 284.2 secs
total energy = -11423.49322728 Ry
Harris-Foulkes estimate = -11428.44492483 Ry
estimated scf accuracy < 6.31701024 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.13E-04, avg # of iterations = 11.5
negative rho (up, down): 2.994E+00 0.000E+00
total cpu time spent up to now is 637.5 secs
total energy = -11408.22415957 Ry
Harris-Foulkes estimate = -11440.27973805 Ry
estimated scf accuracy < 197.20687387 Ry
End of self-consistent calculation
convergence NOT achieved after 2 iterations: stopping
init_run : 38.04s CPU 38.95s WALL ( 1 calls)
electrons : 585.41s CPU 598.42s WALL ( 1 calls)
Called by init_run:
wfcinit : 31.72s CPU 32.30s WALL ( 1 calls)
potinit : 0.69s CPU 0.70s WALL ( 1 calls)
Called by electrons:
c_bands : 544.55s CPU 556.43s WALL ( 3 calls)
sum_band : 38.47s CPU 39.28s WALL ( 3 calls)
v_of_rho : 0.92s CPU 0.93s WALL ( 3 calls)
newd : 2.26s CPU 2.74s WALL ( 3 calls)
mix_rho : 0.16s CPU 0.17s WALL ( 3 calls)
Called by c_bands:
init_us_2 : 1.12s CPU 1.19s WALL ( 14 calls)
cegterg : 541.43s CPU 553.19s WALL ( 6 calls)
Called by sum_band:
sum_band:bec : 0.17s CPU 0.17s WALL ( 6 calls)
addusdens : 2.79s CPU 3.34s WALL ( 3 calls)
Called by *egterg:
h_psi : 162.00s CPU 162.81s WALL ( 56 calls)
s_psi : 27.06s CPU 27.08s WALL ( 56 calls)
g_psi : 0.47s CPU 0.47s WALL ( 48 calls)
cdiaghg : 259.59s CPU 267.48s WALL ( 52 calls)
Called by h_psi:
add_vuspsi : 26.97s CPU 27.26s WALL ( 56 calls)
General routines
calbec : 38.39s CPU 38.60s WALL ( 62 calls)
fft : 1.09s CPU 1.10s WALL ( 50 calls)
ffts : 0.04s CPU 0.04s WALL ( 6 calls)
fftw : 80.95s CPU 81.52s WALL ( 36338 calls)
interpolate : 0.21s CPU 0.21s WALL ( 6 calls)
davcio : 0.00s CPU 0.11s WALL ( 6 calls)
Parallel routines
fft_scatter : 32.09s CPU 32.51s WALL ( 36394 calls)
PWSCF : 10m23.64s CPU 10m37.72s WALL
This run was terminated on: 20:20:33 21Sep2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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