[Octopus-notify] [oct-run_testsuite on x86_64] daily report - 2006-10-27
Heiko Appel
appel at physik.fu-berlin.de
Fri Oct 27 06:52:16 WEST 2006
Total run-time of the testsuite: 05:17:13
[34m ***** Sodium chain ***** [0m
Using workdir : /tmp/octopus.DLMWdG
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.DLMWdG; /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 ]
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Bands : [ [31m FAIL [0m ]
Bands : [ [31m FAIL [0m ]
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This program is free software; you can redistribute it and/or modify
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This program is distributed in the hope that it will be useful,
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Running octopus, version 2.2.0pre1
build time - Fri Oct 27 01:20:59 CEST 2006
svn revision:
Compiler: ifort
Compiler flags: -static -I/home/appel/opt/intel-9.1/include -g -O0 -assume minus
The octopus is swimming in n41 (Linux)
Calculation started on 2006/10/27 at 07:51:54
**********************************************************************
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)
[1] P.A.M. Dirac, Proceedings of the Cambridge Philosophical Society 26, 376 (1930)
[2] F. Bloch, Zeitschrift fuer Physik 57, 545 (1929)
Correlation
Perdew & Zunger (Modified) (LDA)
[1] Perdew and Zunger, Phys. Rev. B 23, 5048 (1981)
[2] Modified to improve the matching between the low and high rs parts
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]
Input: [Preconditioner = filter]
forrtl: severe (408): fort: (2): Subscript #1 of the array FI has value 14834 which is greater than the upper bound of 14700
Image PC Routine Line Source
octopus-intel-9.1 00000000017C0C0F Unknown Unknown Unknown
octopus-intel-9.1 00000000017BEF4A Unknown Unknown Unknown
octopus-intel-9.1 00000000017A400A Unknown Unknown Unknown
octopus-intel-9.1 000000000176D82E Unknown Unknown Unknown
octopus-intel-9.1 000000000176DA72 Unknown Unknown Unknown
octopus-intel-9.1 000000000073A035 nl_operator_m_mp_ 662 nl_operator.F90
octopus-intel-9.1 0000000000C846D3 preconditioners_m 31 preconditioners_inc.F90
octopus-intel-9.1 000000000101A7C5 eigen_solver_m_mp 114 eigen_cg_inc.F90
octopus-intel-9.1 0000000000F87677 eigen_solver_m_mp 334 eigen.F90
octopus-intel-9.1 00000000010DE5C5 scf_m_mp_scf_run_ 321 scf.F90
octopus-intel-9.1 000000000110E566 ground_state_m_mp 174 gs.F90
octopus-intel-9.1 000000000143D29C run_prog_m_mp_run 99 run.F90
octopus-intel-9.1 000000000143FD55 MAIN__ 189 main.F90
octopus-intel-9.1 0000000000400312 Unknown Unknown Unknown
octopus-intel-9.1 00000000017C9AC7 Unknown Unknown Unknown
octopus-intel-9.1 00000000004001EA Unknown Unknown Unknown
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