[Pw_forum] PW is frozen
Paolo Giannozzi
paolo.giannozzi at uniud.it
Tue Apr 2 21:43:55 CEST 2013
On Fri, 2013-03-29 at 10:38 +0100, TRINITE Virginie wrote:
> I find a very strange behavior of pw.x: It run endlessly without
> output anything and with no error, and I have finally to kill it
>
> This behavior appears by using 6 processors for Iron calculation
your input works for me on 6 processors (more exactly, 6 processes
on 2 processors), with slightly different pseudopotentials. V.5.0
may run into strange problems on some machines with k-point
parallelization (details in the Doc/release-notes file).
If this is not your case, it is hard to say what the problem can
be without the possibility to make a few tests and to see what is
really happening and under which exact conditions. Apart from trying
a more recent version, you might consider a poor-man (or poor-woman)
debugging by inserting print statements in the main program until
you figure out where it hangs
Paolo
--
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Program PWSCF v.5.0.2 (svn rev. 10092) starts on 2Apr2013 at 21:25:23
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.php
Parallel version (MPI), running on 6 processors
R & G space division: proc/nbgrp/npool/nimage = 6
Reading input from prova.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:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 294 117 37 8127 2053 371
Max 295 118 38 8129 2061 373
Sum 1765 703 223 48767 12339 2229
Generating pointlists ...
new r_m : 0.2917 (alat units) 1.9029 (a.u.) for type 1
bravais-lattice index = 2
lattice parameter (alat) = 6.5240 a.u.
unit-cell volume = 69.4196 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 16.00
number of Kohn-Sham states= 12
kinetic-energy cutoff = 120.0000 Ry
charge density cutoff = 1200.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0)
EXX-fraction = 0.00
celldm(1)= 6.524000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Fe read from file:
./tmp/Fe.pbe-spn-rrkjus.UPF
MD5 check sum: 02ad8c77f3a0d0691eda07680c578b48
Pseudo is Ultrasoft + core correction, Zval = 16.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
Using radial grid of 1191 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Fe 16.00 55.84700 Fe( 1.00)
Starting magnetic structure
atomic species magnetization
Fe 1.000
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 120 Methfessel-Paxton smearing, width (Ry)= 0.0100
Number of k-points >= 100: set verbosity='high' to print them.
Dense grid: 48767 G-vectors FFT dimensions: ( 54, 54, 54)
Smooth grid: 12339 G-vectors FFT dimensions: ( 36, 36, 36)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.05 Mb ( 263, 12)
NL pseudopotentials 0.07 Mb ( 263, 18)
Each V/rho on FFT grid 0.80 Mb ( 26244, 2)
Each G-vector array 0.06 Mb ( 8129)
G-vector shells 0.00 Mb ( 431)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.19 Mb ( 263, 48)
Each subspace H/S matrix 0.04 Mb ( 48, 48)
Each <psi_i|beta_j> matrix 0.00 Mb ( 18, 12)
Arrays for rho mixing 3.20 Mb ( 26244, 8)
Check: negative/imaginary core charge= -0.000003 0.000000
Initial potential from superposition of free atoms
starting charge 15.99956, renormalised to 16.00000
Starting wfc are 13 randomized atomic wfcs
total cpu time spent up to now is 7.2 secs
per-process dynamical memory: 19.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 120.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.2
negative rho (up, down): 0.000E+00 1.375E-04
Magnetic moment per site:
atom: 1 charge: 14.2545 magn: 7.9322 constr: 0.0000
total cpu time spent up to now is 23.8 secs
total energy = -253.16250962 Ry
Harris-Foulkes estimate = -248.53039960 Ry
estimated scf accuracy < 3.62826699 Ry
total magnetization = 5.59 Bohr mag/cell
absolute magnetization = 5.59 Bohr mag/cell
iteration # 2 ecut= 120.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.5
negative rho (up, down): 0.000E+00 2.820E-05
Magnetic moment per site:
atom: 1 charge: 14.5554 magn: 3.2477 constr: 0.0000
total cpu time spent up to now is 35.5 secs
total energy = -254.21825300 Ry
Harris-Foulkes estimate = -253.79504207 Ry
estimated scf accuracy < 0.75661457 Ry
total magnetization = 3.41 Bohr mag/cell
absolute magnetization = 3.45 Bohr mag/cell
iteration # 3 ecut= 120.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.73E-03, avg # of iterations = 1.6
negative rho (up, down): 0.000E+00 2.579E-05
Magnetic moment per site:
atom: 1 charge: 14.4429 magn: 2.2457 constr: 0.0000
total cpu time spent up to now is 47.1 secs
total energy = -254.25057717 Ry
Harris-Foulkes estimate = -254.43653516 Ry
estimated scf accuracy < 0.45190127 Ry
total magnetization = 2.30 Bohr mag/cell
absolute magnetization = 2.40 Bohr mag/cell
iteration # 4 ecut= 120.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.82E-03, avg # of iterations = 2.0
negative rho (up, down): 0.000E+00 1.496E-05
Magnetic moment per site:
atom: 1 charge: 14.4931 magn: 2.0118 constr: 0.0000
total cpu time spent up to now is 59.2 secs
total energy = -254.35044976 Ry
Harris-Foulkes estimate = -254.35266068 Ry
estimated scf accuracy < 0.00971980 Ry
total magnetization = 2.05 Bohr mag/cell
absolute magnetization = 2.17 Bohr mag/cell
iteration # 5 ecut= 120.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.07E-05, avg # of iterations = 2.8
negative rho (up, down): 0.000E+00 4.092E-06
Magnetic moment per site:
atom: 1 charge: 14.4973 magn: 1.5279 constr: 0.0000
total cpu time spent up to now is 72.2 secs
total energy = -254.35617745 Ry
Harris-Foulkes estimate = -254.35542229 Ry
estimated scf accuracy < 0.00480898 Ry
total magnetization = 1.68 Bohr mag/cell
absolute magnetization = 1.79 Bohr mag/cell
iteration # 6 ecut= 120.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.01E-05, avg # of iterations = 1.5
Magnetic moment per site:
atom: 1 charge: 14.4869 magn: 0.8152 constr: 0.0000
total cpu time spent up to now is 83.9 secs
total energy = -254.35433608 Ry
Harris-Foulkes estimate = -254.36027570 Ry
estimated scf accuracy < 0.00153060 Ry
total magnetization = 1.33 Bohr mag/cell
absolute magnetization = 1.42 Bohr mag/cell
iteration # 7 ecut= 120.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.57E-06, avg # of iterations = 2.6
Magnetic moment per site:
atom: 1 charge: 14.4866 magn: 0.8061 constr: 0.0000
total cpu time spent up to now is 98.3 secs
total energy = -254.36280417 Ry
Harris-Foulkes estimate = -254.36283137 Ry
estimated scf accuracy < 0.00022620 Ry
total magnetization = 0.85 Bohr mag/cell
absolute magnetization = 0.89 Bohr mag/cell
iteration # 8 ecut= 120.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.41E-06, avg # of iterations = 1.8
Magnetic moment per site:
atom: 1 charge: 14.4868 magn: 0.9072 constr: 0.0000
total cpu time spent up to now is 110.0 secs
total energy = -254.36279609 Ry
Harris-Foulkes estimate = -254.36286339 Ry
estimated scf accuracy < 0.00004057 Ry
total magnetization = 0.83 Bohr mag/cell
absolute magnetization = 0.87 Bohr mag/cell
iteration # 9 ecut= 120.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.54E-07, avg # of iterations = 2.2
Magnetic moment per site:
atom: 1 charge: 14.4863 magn: 0.9218 constr: 0.0000
total cpu time spent up to now is 122.7 secs
total energy = -254.36293067 Ry
Harris-Foulkes estimate = -254.36293449 Ry
estimated scf accuracy < 0.00000347 Ry
total magnetization = 0.90 Bohr mag/cell
absolute magnetization = 0.93 Bohr mag/cell
iteration # 10 ecut= 120.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.17E-08, avg # of iterations = 1.8
Magnetic moment per site:
atom: 1 charge: 14.4864 magn: 0.9038 constr: 0.0000
total cpu time spent up to now is 135.1 secs
total energy = -254.36293112 Ry
Harris-Foulkes estimate = -254.36293338 Ry
estimated scf accuracy < 0.00000261 Ry
total magnetization = 0.91 Bohr mag/cell
absolute magnetization = 0.94 Bohr mag/cell
iteration # 11 ecut= 120.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.63E-08, avg # of iterations = 2.0
Magnetic moment per site:
atom: 1 charge: 14.4863 magn: 0.9017 constr: 0.0000
total cpu time spent up to now is 147.0 secs
total energy = -254.36293656 Ry
Harris-Foulkes estimate = -254.36293657 Ry
estimated scf accuracy < 0.00000009 Ry
total magnetization = 0.89 Bohr mag/cell
absolute magnetization = 0.93 Bohr mag/cell
iteration # 12 ecut= 120.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.58E-10, avg # of iterations = 2.7
Magnetic moment per site:
atom: 1 charge: 14.4863 magn: 0.9002 constr: 0.0000
total cpu time spent up to now is 160.4 secs
total energy = -254.36293658 Ry
Harris-Foulkes estimate = -254.36293665 Ry
estimated scf accuracy < 0.00000003 Ry
total magnetization = 0.89 Bohr mag/cell
absolute magnetization = 0.93 Bohr mag/cell
iteration # 13 ecut= 120.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.79E-10, avg # of iterations = 2.1
Magnetic moment per site:
atom: 1 charge: 14.4863 magn: 0.9018 constr: 0.0000
total cpu time spent up to now is 174.0 secs
total energy = -254.36293664 Ry
Harris-Foulkes estimate = -254.36293666 Ry
estimated scf accuracy < 0.00000002 Ry
total magnetization = 0.89 Bohr mag/cell
absolute magnetization = 0.93 Bohr mag/cell
iteration # 14 ecut= 120.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.99E-11, avg # of iterations = 2.0
Magnetic moment per site:
atom: 1 charge: 14.4863 magn: 0.9019 constr: 0.0000
total cpu time spent up to now is 186.3 secs
End of self-consistent calculation
Number of k-points >= 100: set verbosity='high' to print the bands.
the Fermi energy is 20.6153 ev
! total energy = -254.36293668 Ry
Harris-Foulkes estimate = -254.36293668 Ry
estimated scf accuracy < 1.4E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -101.51832098 Ry
hartree contribution = 61.84885354 Ry
xc contribution = -34.78479208 Ry
ewald contribution = -179.90875092 Ry
smearing contrib. (-TS) = 0.00007375 Ry
total magnetization = 0.89 Bohr mag/cell
absolute magnetization = 0.93 Bohr mag/cell
convergence has been achieved in 14 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 67.86
0.00046128 0.00000000 0.00000000 67.86 0.00 0.00
0.00000000 0.00046128 0.00000000 0.00 67.86 0.00
0.00000000 0.00000000 0.00046128 0.00 0.00 67.86
Writing output data file feFM.save
init_run : 1.66s CPU 6.05s WALL ( 1 calls)
electrons : 50.20s CPU 179.17s WALL ( 1 calls)
forces : 0.26s CPU 0.97s WALL ( 1 calls)
stress : 0.83s CPU 2.83s WALL ( 1 calls)
Called by init_run:
wfcinit : 1.03s CPU 3.97s WALL ( 1 calls)
potinit : 0.08s CPU 0.34s WALL ( 1 calls)
Called by electrons:
c_bands : 39.21s CPU 139.60s WALL ( 14 calls)
sum_band : 8.60s CPU 30.34s WALL ( 14 calls)
v_of_rho : 1.26s CPU 4.32s WALL ( 15 calls)
newd : 0.66s CPU 2.25s WALL ( 15 calls)
mix_rho : 0.14s CPU 0.62s WALL ( 14 calls)
Called by c_bands:
init_us_2 : 0.28s CPU 0.87s WALL ( 3720 calls)
cegterg : 36.15s CPU 123.27s WALL ( 1680 calls)
Called by *egterg:
h_psi : 31.21s CPU 106.69s WALL ( 5491 calls)
s_psi : 0.10s CPU 0.39s WALL ( 5491 calls)
g_psi : 0.13s CPU 0.39s WALL ( 3691 calls)
cdiaghg : 2.30s CPU 7.42s WALL ( 5371 calls)
Called by h_psi:
add_vuspsi : 0.16s CPU 0.55s WALL ( 5491 calls)
General routines
calbec : 1.94s CPU 8.30s WALL ( 7411 calls)
fft : 1.09s CPU 4.47s WALL ( 499 calls)
ffts : 0.06s CPU 0.24s WALL ( 58 calls)
fftw : 34.09s CPU 113.97s WALL ( 118384 calls)
interpolate : 0.13s CPU 0.62s WALL ( 58 calls)
davcio : 0.04s CPU 1.52s WALL ( 5586 calls)
Parallel routines
fft_scatter : 29.08s CPU 94.52s WALL ( 118941 calls)
PWSCF : 0m53.55s CPU 3m10.95s WALL
This run was terminated on: 21:28:34 2Apr2013
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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