[Octopus-notify] [oct-run_testsuite on x86_64] daily report - 2007-04-03
Heiko Appel
appel at physik.fu-berlin.de
Tue Apr 3 12:26:15 WEST 2007
Total run-time of the testsuite: 03:51:12
[34m ***** LR-TDDFT, Nitrogen molecule ***** [0m
Using workdir : /tmp/octopus.SujgKD
Using executable : /usr/bin/octopus-intel-9.1-debug
Using test file : /usr/share/octopus/testsuite/finite_systems_3d/10-casida.test
Using input file : /usr/share/octopus/testsuite/finite_systems_3d/10-casida.01-N2.inp
Starting test run ...
Executing: cd /tmp/octopus.SujgKD; /usr/bin/octopus-intel-9.1-debug > out 2>&1
Finished test run.
TotalEnergy : [ [31m FAIL [0m ]
HOMO : [ [31m FAIL [0m ]
LUMO : [ [31m FAIL [0m ]
LUMO+8 : [ [31m FAIL [0m ]
1st excitation : [ [31m FAIL [0m ]
2nd excitation : [ [31m FAIL [0m ]
3rd excitation : [ [31m FAIL [0m ]
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Running octopus, version 2.2.0pre1
build time - Tue Apr 3 02:37:18 CEST 2007
svn revision: 2807 [f_inc.F90 2007-04-02]
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 2007/04/03 at 11:42:45
**********************************************************************
Info: Multi-Dataset Mode
Info: Running dataset "ground_state_"
**********************************************************************
************************** Calculation Mode **************************
Input: [CalculationMode = gs]
**********************************************************************
****************************** Species *******************************
Reading pseudopotential from file:
'/usr/share/octopus/PP/PSF/N.psf'
Calculating atomic pseudo-eigenfunctions for specie N ....
Done.
Info: l = 0 component used as local potential
**********************************************************************
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 = sphere
Radius [b] = 12.000
The octopus will run in 3 dimension(s).
The octopus will treat the system as periodic in 0 dimension(s).
Main mesh:
Spacing [b] = ( 0.360, 0.360, 0.360) volume/point [b^3] = 0.04666
# inner mesh = 155331
# total mesh = 252827
Grid Cutoff [H] = 38.077
**********************************************************************
****************************** Hartree *******************************
Input: [PoissonSolver = fft_corrected]
Info: FFT allocated with size ( 75, 75, 75) in slot 1
Info: Multipoles corrected up to L = 2
**********************************************************************
************************ 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
Vosko, Wilk & Nusair (LDA)
[1] S.H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980)
Input: [SICCorrection = sic_none]
**********************************************************************
Input: [RelativisticCorrection = non_relativistic]
Input: [TDGauge = length]
Input: [AbsorbingBoundaries = no_absorbing]
Info: Integral of the local part of the pseudopotential
coarse grid = -4507.517880
Info: Integral of the local part of the pseudopotential
coarse grid = -4507.517880
forrtl: error (65): floating invalid
Image PC Routine Line Source
octopus-intel-9.1 000000000090D640 double_grid_m_mp_ 343 double_grid.F90
octopus-intel-9.1 0000000000D53104 kb_projector_m_mp 113 kb_projector.F90
octopus-intel-9.1 0000000000DD5D3F external_pot_m_mp 1382 epot.F90
octopus-intel-9.1 0000000000DB366D external_pot_m_mp 758 epot.F90
octopus-intel-9.1 00000000014CDCB7 run_prog_m_mp_run 153 run.F90
octopus-intel-9.1 00000000014D00E0 MAIN__ 191 main.F90
octopus-intel-9.1 0000000000400312 Unknown Unknown Unknown
octopus-intel-9.1 0000000001BA2887 Unknown Unknown Unknown
octopus-intel-9.1 00000000004001EA Unknown Unknown Unknown
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