[Octopus-notify] [oct-run_testsuite on x86_64] daily report - 2006-10-28
Heiko Appel
appel at physik.fu-berlin.de
Sat Oct 28 07:02:35 WEST 2006
Total run-time of the testsuite: 05:27:32
[34m ***** Carbon ***** [0m
Using workdir : /tmp/octopus.I7C6yW
Using executable : /usr/bin/octopus-intel-9.1-debug
Using test file : /usr/share/octopus/testsuite/finite_systems_3d/01-carbon_atom.test
Using input file : /usr/share/octopus/testsuite/finite_systems_3d/01-carbon_atom.01-ground_state.inp
Starting test run ...
Executing: cd /tmp/octopus.I7C6yW; /usr/bin/octopus-intel-9.1-debug > out 2>&1
Finished test run.
Total Energy : [ [31m FAIL [0m ]
Eigenvalue [1up] : [ [31m FAIL [0m ]
Eigenvalue [4down] : [ [31m FAIL [0m ]
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Running octopus, version 2.2.0pre1
build time - Sat Oct 28 01:20:33 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 2006/10/28 at 02:36:00
************************** Calculation Mode **************************
Input: [CalculationMode = gs]
**********************************************************************
****************************** Species *******************************
Reading pseudopotential from file:
'/usr/share/octopus/PP/TM2/C.ascii'
Calculating atomic pseudo-eigenfunctions for specie C ....
Done.
Info: l = 0 component used as local potential
**********************************************************************
Input: [SpinComponents = polarized]
Input: [CurvMethod = curv_uniform]
Input: [DerivativesSpace = real_space]
Input: [DerivativesStencil = stencil_star]
************************** Parallelization ***************************
Octopus will run in *serial*
**********************************************************************
******************************** Grid ********************************
Simulation Box:
Type = around nuclei
Radius [A] = 5.000
The octopus will run in 3 dimension(s).
The octopus will treat the system as periodic in 0 dimension(s).
Main mesh:
Spacing [A] = ( 0.190, 0.190, 0.190) volume/point [A^3] = 0.00686
# inner mesh = 76405
# total mesh = 139533
Grid Cutoff [eV] = 1041.642
**********************************************************************
****************************** Hartree *******************************
Input: [PoissonSolver = fft_corrected]
Info: FFT allocated with size ( 63, 63, 63) 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
Perdew & Zunger (LDA)
[1] Perdew and Zunger, Phys. Rev. B 23, 5048 (1981)
Input: [SICCorrection = sic_none]
**********************************************************************
Input: [RelativisticCorrection = non_relativistic]
Input: [TDGauge = length]
Input: [AbsorbingBoundaries = no_absorbing]
Input: [RestartFileFormat = restart_plain]
Input: [GuessMagnetDensity = ferromagnetic]
Info: Unnormalized total charge = 3.999966
Info: Renormalized total charge = 4.000000
Info: Setting up Hamiltonian.
Input: [LCAOStart = lcao_full]
Info: Performing initial LCAO calculation with 8 orbitals.
Eigenvalues [eV]
#st Spin Eigenvalue Occupation
1 up -14.468436 1.000000
1 dn -11.756694 1.000000
2 up -6.191340 0.666667
2 dn -3.675067 0.000000
3 up -6.191340 0.666667
3 dn -3.675067 0.000000
4 up -6.191340 0.666667
4 dn -3.675067 0.000000
Info: SCF using real 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 78331 which is greater than the upper bound of 76405
Image PC Routine Line Source
octopus-intel-9.1 00000000017C130F Unknown Unknown Unknown
octopus-intel-9.1 00000000017BF64A Unknown Unknown Unknown
octopus-intel-9.1 00000000017A470A Unknown Unknown Unknown
octopus-intel-9.1 000000000176DF2E Unknown Unknown Unknown
octopus-intel-9.1 000000000176E172 Unknown Unknown Unknown
octopus-intel-9.1 00000000007332C1 nl_operator_m_mp_ 615 nl_operator.F90
octopus-intel-9.1 0000000000C84EFF preconditioners_m 31 preconditioners_inc.F90
octopus-intel-9.1 0000000000FB3143 eigen_solver_m_mp 114 eigen_cg_inc.F90
octopus-intel-9.1 0000000000F803FE eigen_solver_m_mp 308 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 000000000143D970 run_prog_m_mp_run 99 run.F90
octopus-intel-9.1 0000000001440429 MAIN__ 189 main.F90
octopus-intel-9.1 0000000000400312 Unknown Unknown Unknown
octopus-intel-9.1 00000000017CA1C7 Unknown Unknown Unknown
octopus-intel-9.1 00000000004001EA Unknown Unknown Unknown
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