[Octopus-notify] [oct-run_testsuite on x86_64] daily report - 2006-08-17
Heiko Appel
appel at physik.fu-berlin.de
Thu Aug 17 11:09:23 WEST 2006
Total run-time of the testsuite: 10:04:20
[34m ***** Sodium chain ***** [0m
Using workdir : /tmp/octopus.5rgsGE
Using executable : /usr/bin/octopus-intel-9.1-debug
Using test file : /usr/share/octopus/testsuite/periodic_systems_1d/03-sodium_chain.test
Using input file : /usr/share/octopus/testsuite/periodic_systems_1d/03-sodium_chain.01-ground_state.inp
Starting test run ...
Executing: cd /tmp/octopus.5rgsGE; /usr/bin/octopus-intel-9.1-debug > out 2>&1
Finished test run.
Bands : [ [31m FAIL [0m ]
Bands : [ [31m FAIL [0m ]
Bands : [ [31m FAIL [0m ]
Bands : [ [31m FAIL [0m ]
Bands : [ [31m FAIL [0m ]
Bands : [ [31m FAIL [0m ]
Bands : [ [31m FAIL [0m ]
Bands : [ [31m FAIL [0m ]
Bands : [ [31m FAIL [0m ]
Bands : [ [31m FAIL [0m ]
Bands : [ [31m FAIL [0m ]
Bands : [ [31m FAIL [0m ]
<><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>
___
.-' `'.
/ \
| ;
| | ___.--,
_.._ |0) ~ (0) | _.---'`__.-( (_.
__.--'`_.. '.__.\ '--. \_.-' ,.--'` `""`
( ,.--'` ',__ /./; ;, '.__.'` __
_`) ) .---.__.' / | |\ \__..--"" """--.,_
`---' .'.''-._.-'`_./ /\ '. \ _.-~~~````~~~-._`-.__.'
| | .' _.-' | | \ \ '. `~---`
\ \/ .' \ \ '. '-._)
\/ / \ \ `=.__`~-.
jgs / /\ `) ) / / `"".`\
, _.-'.'\ \ / / ( ( / /
`--~` ) ) .-'.' '.'. | (
(/` ( (` ) ) '-;
` '-; (-'
This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation; either version 2, or (at your option)
any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program; if not, write to the Free Software
Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA
<><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>
Running octopus, version 2.1pre1
build time - Thu Aug 17 00:31:57 CEST 2006
svn revision:
Compiler: ifort
Compiler flags: -static -I/home/appel/opt/intel-9.1/include
The octopus is swimming in n41 (Linux)
Calculation started on 2006/08/17 at 12:06:52
**********************************************************************
Info: Multi-Dataset Mode
Info: Running dataset "gs"
**********************************************************************
************************** Calculation Mode **************************
Input: [CalculationMode = gs]
**********************************************************************
****************************** Species *******************************
Reading pseudopotential from file:
'/usr/share/octopus/PP/TM2/Na.ascii'
Calculating atomic pseudo-eigenfunctions for specie Na....
Done.
Info: l = 2 component used as local potential
**********************************************************************
** Warning:
** The value for 'lsize' does not match the recommended value
** 13.228 > 9.997
** Warning:
** The value for 'lsize' does not match the recommended value
** 13.228 > 9.997
Input: [SpinComponents = unpolarized]
Input: [CurvMethod = curv_uniform]
Input: [DerivativesSpace = real_space]
Input: [DerivativesStencil = stencil_star]
************************** Parallelization ***************************
Octopus will run in *serial*
**********************************************************************
******************************** Grid ********************************
Simulation Box:
Type = parallelepiped
The octopus will run in 3 dimension(s).
The octopus will treat the system as periodic in 1 dimension(s).
Lattice Primitive Vectors [A]
x axis 3.999
y axis 10.580
z axis 10.580
Reciprocal Lattice Primitive Vectors [A^-1]
k_x axis 1.571
k_y axis 0.594
k_z axis 0.594
Main mesh:
Spacing [A] = ( 0.333, 0.300, 0.300) volume/point [A^3] = 0.02999
# inner mesh = 14700
# total mesh = 22188
Grid Cutoff [eV] = 338.657
**********************************************************************
****************************** Hartree *******************************
Input: [PoissonSolver = fft_cyl]
Info: FFT allocated with size ( 12, 69, 69) in slot 1
Info: Poisson Cutoff Radius [A] = 10.350000
**********************************************************************
************************ Exchange-Correlation ************************
Exchange and correlation:
Exchange
Slater exchange (LDA)
Correlation
Perdew & Zunger (LDA)
[1] Perdew and Zunger, Phys. Rev. B 23, 5048 (1981)
Input: [SICCorrection = sic_none]
**********************************************************************
Input: [VlocalCutoff = cutoff_cylinder]
Info: Vlocal Cutoff Radius [A] = 10.350000
Input: [RelativisticCorrection = non_relativistic]
Input: [TDGauge = length]
Input: [AbsorbingBoundaries = no_absorbing]
Input: [RestartFileFormat = restart_plain]
******************** Loading restart information *********************
** Warning:
** Could not load wave-functions from 'tmp/restart_gs'
** Starting from scratch!
Info: Unnormalized total charge = 0.998729
Info: Renormalized total charge = 1.000000
Info: Setting up Hamiltonian.
Input: [LCAOStart = lcao_full]
Info: Performing initial LCAO calculation with 9 orbitals.
Eigenvalues [eV]
Kpoints [A^-1]
#k = 1, k = ( 0.000000, 0.000000, 0.000000)
#st Spin Eigenvalue Occupation
1 -- -17.593384 2.000000
#k = 2, k = ( 0.157132, 0.000000, 0.000000)
#st Spin Eigenvalue Occupation
1 -- -17.499073 2.000000
#k = 3, k = ( 0.314265, 0.000000, 0.000000)
#st Spin Eigenvalue Occupation
1 -- -17.216544 2.000000
#k = 4, k = ( 0.471397, 0.000000, 0.000000)
#st Spin Eigenvalue Occupation
1 -- -16.746975 0.000000
#k = 5, k = ( 0.628529, 0.000000, 0.000000)
#st Spin Eigenvalue Occupation
1 -- -16.092240 0.000000
#k = 6, k = ( 0.785662, 0.000000, 0.000000)
#st Spin Eigenvalue Occupation
1 -- -15.254766 0.000000
Info: SCF using complex wavefunctions.
Input: [What2Mix = density] (what to mix during SCF cycles)
Input: [TypeOfMixing = broyden]
Input: [EigenSolver = cg]
*********************** SCF CYCLE ITER # 1 ************************
etot = -1.19494589E+01 abs_ev = 2.28E-01 rel_ev = 1.30E-02
abs_dens = 1.20E-02 rel_dens = 1.20E-02
Matrix vector products: 162
Converged eigenvectors: 0
Eigenvalues [eV]
Kpoints [A^-1]
#k = 1, k = ( 0.000000, 0.000000, 0.000000)
#st Spin Eigenvalue Occupation Error
1 -- -17.698285 2.000000 (1.9E-03)
#k = 2, k = ( 0.157132, 0.000000, 0.000000)
#st Spin Eigenvalue Occupation Error
1 -- -17.602370 2.000000 (1.6E-03)
#k = 3, k = ( 0.314265, 0.000000, 0.000000)
#st Spin Eigenvalue Occupation Error
1 -- -17.315492 2.000000 (1.7E-03)
#k = 4, k = ( 0.471397, 0.000000, 0.000000)
#st Spin Eigenvalue Occupation Error
1 -- -16.840143 0.000000 (3.1E-03)
#k = 5, k = ( 0.628529, 0.000000, 0.000000)
#st Spin Eigenvalue Occupation Error
1 -- -16.179871 0.000000 (8.9E-03)
#k = 6, k = ( 0.785662, 0.000000, 0.000000)
#st Spin Eigenvalue Occupation Error
1 -- -15.348844 0.000000 (4.3E-03)
Elapsed time for SCF step: 18.49
**********************************************************************
** Warning:
** SCF *not* converged!
Info: Calculating momentum
Info: Calculating angular momentum
Info: FFT deallocated from slot 1
Calculation ended on 2006/08/17 at 12:07:33
<><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>
___
.-' `'.
/ \
| ;
| | ___.--,
_.._ |0) ~ (0) | _.---'`__.-( (_.
__.--'`_.. '.__.\ '--. \_.-' ,.--'` `""`
( ,.--'` ',__ /./; ;, '.__.'` __
_`) ) .---.__.' / | |\ \__..--"" """--.,_
`---' .'.''-._.-'`_./ /\ '. \ _.-~~~````~~~-._`-.__.'
| | .' _.-' | | \ \ '. `~---`
\ \/ .' \ \ '. '-._)
\/ / \ \ `=.__`~-.
jgs / /\ `) ) / / `"".`\
, _.-'.'\ \ / / ( ( / /
`--~` ) ) .-'.' '.'. | (
(/` ( (` ) ) '-;
` '-; (-'
This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation; either version 2, or (at your option)
any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program; if not, write to the Free Software
Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA
<><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>
Running octopus, version 2.1pre1
build time - Thu Aug 17 00:31:57 CEST 2006
svn revision:
Compiler: ifort
Compiler flags: -static -I/home/appel/opt/intel-9.1/include
The octopus is swimming in n41 (Linux)
Calculation started on 2006/08/17 at 12:07:33
**********************************************************************
Info: Multi-Dataset Mode
Info: Running dataset "unocc"
**********************************************************************
************************** Calculation Mode **************************
Input: [CalculationMode = unocc]
**********************************************************************
****************************** Species *******************************
Reading pseudopotential from file:
'/usr/share/octopus/PP/TM2/Na.ascii'
Calculating atomic pseudo-eigenfunctions for specie Na....
Done.
Info: l = 2 component used as local potential
**********************************************************************
** Warning:
** The value for 'lsize' does not match the recommended value
** 13.228 > 9.997
** Warning:
** The value for 'lsize' does not match the recommended value
** 13.228 > 9.997
Input: [SpinComponents = unpolarized]
Input: [CurvMethod = curv_uniform]
Input: [DerivativesSpace = real_space]
Input: [DerivativesStencil = stencil_star]
************************** Parallelization ***************************
Octopus will run in *serial*
**********************************************************************
******************************** Grid ********************************
Simulation Box:
Type = parallelepiped
The octopus will run in 3 dimension(s).
The octopus will treat the system as periodic in 1 dimension(s).
Lattice Primitive Vectors [A]
x axis 3.999
y axis 10.580
z axis 10.580
Reciprocal Lattice Primitive Vectors [A^-1]
k_x axis 1.571
k_y axis 0.594
k_z axis 0.594
Main mesh:
Spacing [A] = ( 0.333, 0.300, 0.300) volume/point [A^3] = 0.02999
# inner mesh = 14700
# total mesh = 22188
Grid Cutoff [eV] = 338.657
**********************************************************************
****************************** Hartree *******************************
Input: [PoissonSolver = fft_cyl]
Info: FFT allocated with size ( 12, 69, 69) in slot 1
Info: Poisson Cutoff Radius [A] = 10.350000
**********************************************************************
************************ Exchange-Correlation ************************
Exchange and correlation:
Exchange
Slater exchange (LDA)
Correlation
Perdew & Zunger (LDA)
[1] Perdew and Zunger, Phys. Rev. B 23, 5048 (1981)
Input: [SICCorrection = sic_none]
**********************************************************************
Input: [VlocalCutoff = cutoff_cylinder]
Info: Vlocal Cutoff Radius [A] = 10.350000
Input: [RelativisticCorrection = non_relativistic]
Input: [TDGauge = length]
Input: [AbsorbingBoundaries = no_absorbing]
Input: [RestartFileFormat = restart_plain]
Input: [EigenSolver = cg]
******************** Loading restart information *********************
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 2 1
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 2 2
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 2 3
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 2 4
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 2 5
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 2 6
Only 6 files out of 12 could be read.
**********************************************************************
Info: Could not load all wave-functions from 'tmp/restart_gs'
Info: Setting up Hamiltonian.
Input: [LCAOStart = lcao_full]
Info: I will perform a LCAO calculation to get reasonable starting points.
Info: Starting calculation of unoccupied states
****************************** CG Info *******************************
Diagonalization with the conjugate gradients algorithm.
Tolerance: 0.10E-05
Maximum number of iterations per eigenstate: 50
Eigenstate # 2: not converged. Iterations: 51 [Res = 0.10E-01]
Eigenstate # 2: not converged. Iterations: 51 [Res = 0.12E-01]
Eigenstate # 2: not converged. Iterations: 51 [Res = 0.98E-02]
Eigenstate # 2: not converged. Iterations: 51 [Res = 0.42E-01]
Eigenstate # 2: not converged. Iterations: 51 [Res = 0.42E-01]
Eigenstate # 2: not converged. Iterations: 51 [Res = 0.21E-01]
**********************************************************************
Info: FFT deallocated from slot 1
Calculation ended on 2006/08/17 at 12:08:31
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