[Octopus-devel] [oct-run_testsuite on x86_64] daily report
Heiko Appel
appel at physik.fu-berlin.de
Sun Jul 3 04:16:19 WEST 2005
Linux n10 2.6.11.11-smp-1 #1 SMP Sun May 29 13:49:31 CEST 2005 x86_64 GNU/Linux
AMD Opteron(tm) Processor 248
AMD Opteron(tm) Processor 248
MemTotal: 4043592 kB
[34m ***** Cosine Potential in 1D ***** [0m
Using workdir : /tmp/tmp.XzRYqK
Using executable : /usr/bin/octopus_cmplx
Using test file : /usr/share/octopus/testsuite/cosine_potential.test
Starting test run ...
Finished test run.
Bands : [ [31m FAIL [0m ]
Bands : [ [31m FAIL [0m ]
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Bands : [ [31m FAIL [0m ]
Bands : [ [31m FAIL [0m ]
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Bands : [ [31m FAIL [0m ]
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This program is distributed in the hope that it will be useful,
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Running octopus, version 1.99devel
(build time - Fri Jul 1 16:39:23 CEST 2005)
(latest cvs changes: 2005/07/01 12:12:26 v_ks_inc.F90,v 1.4)
The octopus is swimming in n10 (Linux)
Calculation started on 2005/07/03 at 05:16:19
**********************************************************************
Calculation Mode = unocc [Calculation of unoccupied/virtual KS states]
The octopus will run in 1 dimension(s).
The octopus will treat system as periodic in 1 dimension(s)
Boundary conditions: zero wave-functions
**********************************************************************
Info: Derivatives calculated in real-space
**********************************************************************
Simulation Box:
Type = parallelepiped
Lengths [b] = (10.000,-1.000,-1.000)
Lattice Primitive Vectors [b]
x axis 20.000
y axis 0.000
z axis 0.000
Reciprocal Lattice Primitive Vectors [b^-1]
k_x axis 0.314
k_y axis 0.000
k_z axis 0.000
Main mesh:
Spacing [b] = ( 0.500,-1.000,-1.000) volume/point [b^3] = 0.00000
# inner mesh = 0
Grid Cutoff [H] = 19.739
**********************************************************************
Info: Trea
** Warning:
** Could not load 'tmp/restart_gs: Starting from scratch'
** Warning:
** Could not load wave-functions: Starting from scratch
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 6 1
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 7 1
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 8 1
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 9 1
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 6 2
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 7 2
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 8 2
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 9 2
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 6 3
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 7 3
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 8 3
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 9 3
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 6 4
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 7 4
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 8 4
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 9 4
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 6 5
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 7 5
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 8 5
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 9 5
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 6 6
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 7 6
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 8 6
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 9 6
ting the electrons as non-interacting
Info: Rel. correction: No relativistic corrections.
Info: Eigensolver type: Real-space conjugate gradients
Info: Loading wave-functions
Info: Random generating starting wavefunctions.
Info: Unnormalized total charge = 0.000000
Info: Renormalized total charge = 0.000000
Info: Performing initial LCAO calculation.
Info: Loading wave-functions
Info: Setting up Hamiltonian.
Info: SCF using complex wavefunctions.
Info: SCF mixing the density.
Info: Broyden mixing used. It can (i) boost your convergence,
(ii) do nothing special, or (iii) totally screw up the run.
Good luck!
Info: Eigensolver type: Real-space conjugate gradients
**********************************************************************
SCF CYCLE ITER # 1
etot = NaN abs_ev = NaN rel_ev = NaN
abs_dens = 0.00E+00 rel_dens = 0.00E+00
Matrix vector products: 60
Converged eigenvectors: 30
Eigenvalues [H]
Kpoints [b^-1]
#k = 1, k = ( 0.000000, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 NaN NaN (0.0E+00)
2 NaN NaN (0.0E+00)
3 NaN NaN (0.0E+00)
4 NaN NaN (0.0E+00)
5 NaN NaN (0.0E+00)
#k = 2, k = ( 0.031416, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 NaN NaN (0.0E+00)
2 NaN NaN (0.0E+00)
3 NaN NaN (0.0E+00)
4 NaN NaN (0.0E+00)
5 NaN NaN (0.0E+00)
#k = 3, k = ( 0.062832, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 NaN NaN (0.0E+00)
2 NaN NaN (0.0E+00)
3 NaN NaN (0.0E+00)
4 NaN NaN (0.0E+00)
5 NaN NaN (0.0E+00)
#k = 4, k = ( 0.094248, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 NaN NaN (0.0E+00)
2 NaN NaN (0.0E+00)
3 NaN NaN (0.0E+00)
4 NaN NaN (0.0E+00)
5 NaN NaN (0.0E+00)
#k = 5, k = ( 0.125664, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 NaN NaN (0.0E+00)
2 NaN NaN (0.0E+00)
3 NaN NaN (0.0E+00)
4 NaN NaN (0.0E+00)
5 NaN NaN (0.0E+00)
#k = 6, k = ( 0.157080, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 NaN NaN (0.0E+00)
2 NaN NaN (0.0E+00)
3 NaN NaN (0.0E+00)
4 NaN NaN (0.0E+00)
5 NaN NaN (0.0E+00)
**********************************************************************
Info: SCF converged in 1 iterations
Info: Eigensolver type: Real-space conjugate gradients
Loaded wave-functions from 'tmp/restart_gs'
Info: Setting up Hamiltonian.
Info: Starting calculation of unoccupied states
**********************************************************************
Diagonalization with the conjugate gradients algorithm.
Tolerance: 0.10E-05
Maximum number of iterations per eigenstate: 50
Eigenstate # 6: converged. Iterations: 1 [Res = 0.00E+00]
Eigenstate # 7: converged. Iterations: 1 [Res = 0.00E+00]
Eigenstate # 8: converged. Iterations: 1 [Res = 0.00E+00]
Eigenstate # 9: converged. Iterations: 1 [Res = 0.00E+00]
Eigenstate # 6: converged. Iterations: 1 [Res = 0.00E+00]
Eigenstate # 7: converged. Iterations: 1 [Res = 0.00E+00]
Eigenstate # 8: converged. Iterations: 1 [Res = 0.00E+00]
Eigenstate # free(): invalid pointer 0x9b7420!
Warning: Floating invalid operand occurred
Warning: Floating divide by zero occurred
9: converged. Iterations: 1 [Res = 0.00E+00]
Eigenstate # 6: converged. Iterations: 1 [Res = 0.00E+00]
Eigenstate # 7: converged. Iterations: 1 [Res = 0.00E+00]
Eigenstate # 8: converged. Iterations: 1 [Res = 0.00E+00]
Eigenstate # 9: converged. Iterations: 1 [Res = 0.00E+00]
Eigenstate # 6: converged. Iterations: 1 [Res = 0.00E+00]
Eigenstate # 7: converged. Iterations: 1 [Res = 0.00E+00]
Eigenstate # 8: converged. Iterations: 1 [Res = 0.00E+00]
Eigenstate # 9: converged. Iterations: 1 [Res = 0.00E+00]
Eigenstate # 6: converged. Iterations: 1 [Res = 0.00E+00]
Eigenstate # 7: converged. Iterations: 1 [Res = 0.00E+00]
Eigenstate # 8: converged. Iterations: 1 [Res = 0.00E+00]
Eigenstate # 9: converged. Iterations: 1 [Res = 0.00E+00]
Eigenstate # 6: converged. Iterations: 1 [Res = 0.00E+00]
Eigenstate # 7: converged. Iterations: 1 [Res = 0.00E+00]
Eigenstate # 8: converged. Iterations: 1 [Res = 0.00E+00]
Eigenstate # 9: converged. Iterations: 1 [Res = 0.00E+00]
**********************************************************************
Calculation ended on 2005/07/03 at 05:16:19
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