[Pw_forum] parallel version
mayank gupta
mayankaditya at gmail.com
Fri Oct 1 13:05:17 CEST 2010
HI Sir
I am using QE 4.2 version. I have used 8 processors and 4 pools in my
parallel caclulation the SCF run executed succesfully but the phonon
calculation break.
the input file for my calculation are :
&control
calculation='scf'
restart_mode='from_scratch',
tstress = .true.
tprnfor = .true.
prefix='cuo',
pseudo_dir = '/home/usr031/mayankg/pseudo/',
outdir='/home/usr031/mayankg/tmp_cuo_zero1/'
/
&system
ibrav= 1 , celldm(1)= 8.125 , nat= 6 ,
ntyp=2,
ecutwfc= 65.00000000
ecutrho= 1300.00000000
!occupations='smearing', smearing='gaussian', degauss=0.02
/
&electrons
mixing_beta=0.3
conv_thr=1.0D-8
diagonalization='david'
diago_david_ndim=10
/
&ions
/
ATOMIC_SPECIES
Cu 63.54 Cu.pw91-n-van_ak.UPF
O 15.99 O.pw91-van_ak.UPF
ATOMIC_POSITIONS
Cu .0 .0 .0
Cu .5 .5 .0
Cu .5 .0 .5
Cu .0 .5 .5
O .25 .25 .25
O .75 .75 .75
K_POINTS automatic
8 8 8 1 1 1
&inputph
tr2_ph=1.0e-14
prefix='cuo',
epsil=.true.
ldisp=.true.,
nq1=2, nq2=2, nq3=2
amass(1)=63.54,
amass(2)=15.99,
!recover=.true.
outdir='/home/usr031/mayankg/tmp_cuo_zero1',
fildyn='cuo.dyn',
/
and the error message
Electric Fields Calculation
Alpha used in Ewald sum = 2.8000
PHONON : 18m13.85s CPU time, 21m33.29s WALL time
Electric Fields Calculation
iter # 1 total cpu time : 3808.9 secs av.it.: 11.4
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.690E-08
iter # 1 total cpu time : 3877.4 secs av.it.: 11.4
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.690E-08
iter # 1 total cpu time : 3898.0 secs av.it.: 11.4
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.690E-08
iter # 1 total cpu time : 3980.0 secs av.it.: 11.4
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.690E-08
iter # 2 total cpu time : 5046.2 secs av.it.: 20.4
thresh= 0.831E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.210E-09
iter # 2 total cpu time : 5054.7 secs av.it.: 20.4
thresh= 0.831E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.210E-09
iter # 2 total cpu time : 5066.5 secs av.it.: 18.9
thresh= 0.831E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.210E-09
iter # 2 total cpu time : 5071.4 secs av.it.: 21.8
thresh= 0.831E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.210E-09
kpoint 1 ibnd 29 solve_e: root not converged NaN
kpoint 1 ibnd 29 solve_e: root not converged NaN
kpoint 1 ibnd 29 solve_e: root not converged NaN
kpoint 2 ibnd 29 solve_e: root not converged NaN
kpoint 2 ibnd 29 solve_e: root not converged NaN
kpoint 2 ibnd 29 solve_e: root not converged NaN
kpoint 3 ibnd 29 solve_e: root not converged NaN
iter # 3 total cpu time : 6246.2 secs av.it.: 21.0
thresh= 0.145E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.296E-10
iter # 3 total cpu time : 6297.6 secs av.it.: 21.2
thresh= 0.145E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.142E-10
iter # 3 total cpu time : 6298.1 secs av.it.: 20.2
thresh= 0.145E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.296E-10
kpoint 3 ibnd 29 solve_e: root not converged NaN
kpoint 1 ibnd 29 solve_e: root not converged NaN
kpoint 1 ibnd 29 solve_e: root not converged NaN
kpoint 1 ibnd 29 solve_e: root not converged NaN
kpoint 3 ibnd 29 solve_e: root not converged NaN
kpoint 1 ibnd 29 solve_e: root not converged NaN
kpoint 1 ibnd 29 solve_e: root not converged NaN
kpoint 1 ibnd 29 solve_e: root not converged NaN
kpoint 4 ibnd 29 solve_e: root not converged NaN
kpoint 1 ibnd 29 solve_e: root not converged NaN
kpoint 1 ibnd 29 solve_e: root not converged NaN
kpoint 1 ibnd 29 solve_e: root not converged NaN
kpoint 4 ibnd 29 solve_e: root not converged NaN
kpoint 2 ibnd 29 solve_e: root not converged NaN
kpoint 2 ibnd 29 solve_e: root not converged NaN
kpoint 2 ibnd 29 solve_e: root not converged NaN
kpoint 4 ibnd 29 solve_e: root not converged NaN
kpoint 2 ibnd 29 solve_e: root not converged NaN
kpoint 2 ibnd 29 solve_e: root not converged NaN
kpoint 2 ibnd 29 solve_e: root not converged NaN
kpoint 5 ibnd 29 solve_e: root not converged NaN
kpoint 2 ibnd 29 solve_e: root not converged NaN
kpoint 2 ibnd 29 solve_e: root not converged NaN
kpoint 2 ibnd 29 solve_e: root not converged NaN
kpoint 5 ibnd 29 solve_e: root not converged NaN
kpoint 3 ibnd 29 solve_e: root not converged NaN
kpoint 3 ibnd 29 solve_e: root not converged NaN
kpoint 3 ibnd 29 solve_e: root not converged NaN
kpoint 5 ibnd 29 solve_e: root not converged NaN
kpoint 3 ibnd 29 solve_e: root not converged NaN
kpoint 3 ibnd 29 solve_e: root not converged NaN
kpoint 3 ibnd 29 solve_e: root not converged NaN
kpoint 6 ibnd 29 solve_e: root not converged NaN
kpoint 3 ibnd 29 solve_e: root not converged NaN
kpoint 3 ibnd 29 solve_e: root not converged NaN
kpoint 3 ibnd 29 solve_e: root not converged NaN
kpoint 6 ibnd 29 solve_e: root not converged NaN
kpoint 4 ibnd 29 solve_e: root not converged NaN
kpoint 4 ibnd 29 solve_e: root not converged NaN
kpoint 4 ibnd 29 solve_e: root not converged NaN
kpoint 6 ibnd 29 solve_e: root not converged NaN
kpoint 4 ibnd 29 solve_e: root not converged NaN
kpoint 4 ibnd 29 solve_e: root not converged NaN
kpoint 4 ibnd 29 solve_e: root not converged NaN
kpoint 7 ibnd 29 solve_e: root not converged NaN
kpoint 4 ibnd 29 solve_e: root not converged NaN
kpoint 4 ibnd 29 solve_e: root not converged NaN
kpoint 4 ibnd 29 solve_e: root not converged NaN
kpoint 7 ibnd 29 solve_e: root not converged NaN
kpoint 5 ibnd 29 solve_e: root not converged NaN
kpoint 5 ibnd 29 solve_e: root not converged NaN
kpoint 5 ibnd 29 solve_e: root not converged NaN
kpoint 7 ibnd 29 solve_e: root not converged NaN
kpoint 5 ibnd 29 solve_e: root not converged NaN
kpoint 5 ibnd 29 solve_e: root not converged NaN
kpoint 5 ibnd 29 solve_e: root not converged NaN
kpoint 8 ibnd 29 solve_e: root not converged NaN
kpoint 5 ibnd 29 solve_e: root not converged NaN
kpoint 5 ibnd 29 solve_e: root not converged NaN
kpoint 5 ibnd 29 solve_e: root not converged NaN
kpoint 8 ibnd 29 solve_e: root not converged NaN
kpoint 6 ibnd 29 solve_e: root not converged NaN
kpoint 6 ibnd 29 solve_e: root not converged NaN
kpoint 6 ibnd 29 solve_e: root not converged NaN
kpoint 8 ibnd 29 solve_e: root not converged NaN
kpoint 6 ibnd 29 solve_e: root not converged NaN
kpoint 6 ibnd 29 solve_e: root not converged NaN
kpoint 6 ibnd 29 solve_e: root not converged NaN
kpoint 9 ibnd 29 solve_e: root not converged NaN
kpoint 6 ibnd 29 solve_e: root not converged NaN
kpoint 6 ibnd 29 solve_e: root not converged NaN
kpoint 6 ibnd 29 solve_e: root not converged NaN
kpoint 9 ibnd 29 solve_e: root not converged NaN
kpoint 7 ibnd 29 solve_e: root not converged NaN
kpoint 7 ibnd 29 solve_e: root not converged NaN
kpoint 7 ibnd 29 solve_e: root not converged NaN
kpoint 9 ibnd 29 solve_e: root not converged NaN
kpoint 7 ibnd 29 solve_e: root not converged NaN
kpoint 7 ibnd 29 solve_e: root not converged NaN
kpoint 7 ibnd 29 solve_e: root not converged NaN
kpoint 10 ibnd 29 solve_e: root not converged NaN
kpoint 7 ibnd 29 solve_e: root not converged NaN
kpoint 7 ibnd 29 solve_e: root not converged NaN
kpoint 7 ibnd 29 solve_e: root not converged NaN
kpoint 10 ibnd 29 solve_e: root not converged NaN
kpoint 8 ibnd 29 solve_e: root not converged NaN
kpoint 8 ibnd 29 solve_e: root not converged NaN
kpoint 8 ibnd 29 solve_e: root not converged NaN
kpoint 10 ibnd 29 solve_e: root not converged NaN
kpoint 8 ibnd 29 solve_e: root not converged NaN
kpoint 8 ibnd 29 solve_e: root not converged NaN
kpoint 8 ibnd 29 solve_e: root not converged NaN
kpoint 11 ibnd 29 solve_e: root not converged NaN
kpoint 8 ibnd 29 solve_e: root not converged NaN
kpoint 8 ibnd 29 solve_e: root not converged NaN
kpoint 8 ibnd 29 solve_e: root not converged NaN
kpoint 11 ibnd 29 solve_e: root not converged NaN
kpoint 9 ibnd 29 solve_e: root not converged NaN
kpoint 9 ibnd 29 solve_e: root not converged NaN
kpoint 9 ibnd 29 solve_e: root not converged NaN
kpoint 11 ibnd 29 solve_e: root not converged NaN
kpoint 9 ibnd 29 solve_e: root not converged NaN
kpoint 9 ibnd 29 solve_e: root not converged NaN
kpoint 9 ibnd 29 solve_e: root not converged NaN
kpoint 12 ibnd 29 solve_e: root not converged NaN
kpoint 9 ibnd 29 solve_e: root not converged NaN
kpoint 9 ibnd 29 solve_e: root not converged NaN
kpoint 9 ibnd 29 solve_e: root not converged NaN
kpoint 12 ibnd 29 solve_e: root not converged NaN
kpoint 10 ibnd 29 solve_e: root not converged NaN
kpoint 10 ibnd 29 solve_e: root not converged NaN
kpoint 10 ibnd 29 solve_e: root not converged NaN
kpoint 12 ibnd 29 solve_e: root not converged NaN
kpoint 10 ibnd 29 solve_e: root not converged NaN
kpoint 10 ibnd 29 solve_e: root not converged NaN
kpoint 10 ibnd 29 solve_e: root not converged NaN
kpoint 13 ibnd 29 solve_e: root not converged NaN
kpoint 10 ibnd 29 solve_e: root not converged NaN
kpoint 10 ibnd 29 solve_e: root not converged NaN
kpoint 10 ibnd 29 solve_e: root not converged NaN
kpoint 13 ibnd 29 solve_e: root not converged NaN
kpoint 11 ibnd 29 solve_e: root not converged NaN
kpoint 11 ibnd 29 solve_e: root not converged NaN
kpoint 11 ibnd 29 solve_e: root not converged NaN
kpoint 13 ibnd 29 solve_e: root not converged NaN
kpoint 11 ibnd 29 solve_e: root not converged NaN
kpoint 11 ibnd 29 solve_e: root not converged NaN
kpoint 11 ibnd 29 solve_e: root not converged NaN
kpoint 14 ibnd 29 solve_e: root not converged NaN
kpoint 11 ibnd 29 solve_e: root not converged NaN
kpoint 11 ibnd 29 solve_e: root not converged NaN
kpoint 11 ibnd 29 solve_e: root not converged NaN
kpoint 14 ibnd 29 solve_e: root not converged NaN
kpoint 12 ibnd 29 solve_e: root not converged NaN
kpoint 12 ibnd 29 solve_e: root not converged NaN
kpoint 12 ibnd 29 solve_e: root not converged NaN
kpoint 14 ibnd 29 solve_e: root not converged NaN
kpoint 12 ibnd 29 solve_e: root not converged NaN
kpoint 12 ibnd 29 solve_e: root not converged NaN
kpoint 12 ibnd 29 solve_e: root not converged NaN
kpoint 15 ibnd 29 solve_e: root not converged NaN
kpoint 12 ibnd 29 solve_e: root not converged NaN
kpoint 12 ibnd 29 solve_e: root not converged NaN
kpoint 12 ibnd 29 solve_e: root not converged NaN
kpoint 15 ibnd 29 solve_e: root not converged NaN
kpoint 13 ibnd 29 solve_e: root not converged NaN
kpoint 13 ibnd 29 solve_e: root not converged NaN
kpoint 13 ibnd 29 solve_e: root not converged NaN
kpoint 15 ibnd 29 solve_e: root not converged NaN
kpoint 13 ibnd 29 solve_e: root not converged NaN
kpoint 13 ibnd 29 solve_e: root not converged NaN
kpoint 13 ibnd 29 solve_e: root not converged NaN
kpoint 16 ibnd 29 solve_e: root not converged NaN
kpoint 13 ibnd 29 solve_e: root not converged NaN
kpoint 13 ibnd 29 solve_e: root not converged NaN
kpoint 13 ibnd 29 solve_e: root not converged NaN
kpoint 16 ibnd 29 solve_e: root not converged NaN
kpoint 14 ibnd 29 solve_e: root not converged NaN
kpoint 14 ibnd 29 solve_e: root not converged NaN
kpoint 14 ibnd 29 solve_e: root not converged NaN
kpoint 16 ibnd 29 solve_e: root not converged NaN
kpoint 14 ibnd 29 solve_e: root not converged NaN
kpoint 14 ibnd 29 solve_e: root not converged NaN
kpoint 14 ibnd 29 solve_e: root not converged NaN
kpoint 17 ibnd 29 solve_e: root not converged NaN
kpoint 14 ibnd 29 solve_e: root not converged NaN
kpoint 14 ibnd 29 solve_e: root not converged NaN
kpoint 14 ibnd 29 solve_e: root not converged NaN
kpoint 17 ibnd 29 solve_e: root not converged NaN
kpoint 15 ibnd 29 solve_e: root not converged NaN
kpoint 15 ibnd 29 solve_e: root not converged NaN
kpoint 15 ibnd 29 solve_e: root not converged NaN
kpoint 17 ibnd 29 solve_e: root not converged NaN
kpoint 15 ibnd 29 solve_e: root not converged NaN
kpoint 15 ibnd 29 solve_e: root not converged NaN
kpoint 15 ibnd 29 solve_e: root not converged NaN
kpoint 18 ibnd 29 solve_e: root not converged NaN
kpoint 15 ibnd 29 solve_e: root not converged NaN
kpoint 15 ibnd 29 solve_e: root not converged NaN
kpoint 15 ibnd 29 solve_e: root not converged NaN
kpoint 18 ibnd 29 solve_e: root not converged NaN
kpoint 16 ibnd 29 solve_e: root not converged NaN
kpoint 16 ibnd 29 solve_e: root not converged NaN
kpoint 16 ibnd 29 solve_e: root not converged NaN
kpoint 18 ibnd 29 solve_e: root not converged NaN
kpoint 16 ibnd 29 solve_e: root not converged NaN
kpoint 16 ibnd 29 solve_e: root not converged NaN
kpoint 16 ibnd 29 solve_e: root not converged NaN
kpoint 19 ibnd 29 solve_e: root not converged NaN
kpoint 16 ibnd 29 solve_e: root not converged NaN
kpoint 16 ibnd 29 solve_e: root not converged NaN
kpoint 16 ibnd 29 solve_e: root not converged NaN
kpoint 19 ibnd 29 solve_e: root not converged NaN
kpoint 17 ibnd 29 solve_e: root not converged NaN
kpoint 17 ibnd 29 solve_e: root not converged NaN
kpoint 17 ibnd 29 solve_e: root not converged NaN
kpoint 19 ibnd 29 solve_e: root not converged NaN
kpoint 17 ibnd 29 solve_e: root not converged NaN
kpoint 17 ibnd 29 solve_e: root not converged NaN
kpoint 17 ibnd 29 solve_e: root not converged NaN
kpoint 20 ibnd 29 solve_e: root not converged NaN
kpoint 17 ibnd 29 solve_e: root not converged NaN
kpoint 17 ibnd 29 solve_e: root not converged NaN
kpoint 17 ibnd 29 solve_e: root not converged NaN
kpoint 20 ibnd 29 solve_e: root not converged NaN
kpoint 18 ibnd 29 solve_e: root not converged NaN
kpoint 18 ibnd 29 solve_e: root not converged NaN
kpoint 18 ibnd 29 solve_e: root not converged NaN
kpoint 20 ibnd 29 solve_e: root not converged NaN
kpoint 18 ibnd 29 solve_e: root not converged NaN
iter # 3 total cpu time : 15037.6 secs av.it.: 200.0
thresh= 0.145E-05 alpha_mix = 0.700 |ddv_scf|^2 = NaN
kpoint 18 ibnd 29 solve_e: root not converged NaN
kpoint 18 ibnd 29 solve_e: root not converged NaN
kpoint 18 ibnd 29 solve_e: root not converged NaN
kpoint 1 ibnd 29 solve_e: root not converged NaN
kpoint 18 ibnd 29 solve_e: root not converged NaN
kpoint 18 ibnd 29 solve_e: root not converged NaN
kpoint 19 ibnd 29 solve_e: root not converged NaN
kpoint 1 ibnd 29 solve_e: root not converged NaN
kpoint 19 ibnd 29 solve_e: root not converged NaN
kpoint 19 ibnd 29 solve_e: root not converged NaN
kpoint 19 ibnd 29 solve_e: root not converged NaN
kpoint 1 ibnd 29 solve_e: root not converged NaN
kpoint 19 ibnd 29 solve_e: root not converged NaN
kpoint 19 ibnd 29 solve_e: root not converged NaN
kpoint 19 ibnd 29 solve_e: root not converged NaN
kpoint 2 ibnd 29 solve_e: root not converged NaN
kpoint 19 ibnd 29 solve_e: root not converged NaN
kpoint 19 ibnd 29 solve_e: root not converged NaN
kpoint 20 ibnd 29 solve_e: root not converged NaN
kpoint 2 ibnd 29 solve_e: root not converged NaN
kpoint 20 ibnd 29 solve_e: root not converged NaN
kpoint 20 ibnd 29 solve_e: root not converged NaN
kpoint 20 ibnd 29 solve_e: root not converged NaN
kpoint 2 ibnd 29 solve_e: root not converged NaN
kpoint 20 ibnd 29 solve_e: root not converged NaN
kpoint 20 ibnd 29 solve_e: root not converged NaN
kpoint 20 ibnd 29 solve_e: root not converged NaN
kpoint 3 ibnd 29 solve_e: root not converged NaN
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from broyden : error # 1
factorization
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
kpoint 20 ibnd 29 solve_e: root not converged NaN
kpoint 20 ibnd 29 solve_e: root not converged NaN
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from broyden : error # 1
factorization
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from broyden : error # 1
factorization
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