[Octopus-devel] [oct-run_testsuite on x86_64] daily report
Heiko Appel
appel at physik.fu-berlin.de
Thu Nov 10 04:15:37 WET 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 ***** 1D-Helium ***** [0m
Using workdir : /tmp/tmp.eDbzZo
Using executable : /usr/bin/octopus_cmplx
Using test file : /usr/share/octopus/testsuite/helium.test
Starting test run ...
Finished test run.
Eigenvalues : [ [31m FAIL [0m ]
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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
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Running octopus, version 1.99devel
(build time - Thu Nov 10 02:16:00 CET 2005)
(latest cvs changes: 2005/11/09 15:45:30 2dbox.test,v 1.1)
Compiler: f95
Compiler flags:
The octopus is swimming in n10 (Linux)
Calculation started on 2005/11/10 at 05:15:32
****************************** Calculation Mode ******************************
Input: [CalculationMode = gs]
> Calculation of the ground state
****************************************************************************** ë¨ pë¨ @ë¨ @ê¨
********************************** Species ***********************************
****************************************************************************** àÌ«ªª* ×F
Input: [SpinComponents = unpolarized]
> Spin-restricted calculations.
Input: [CurvMethod = curv_uniform]
> Regular, uniform rectangular grid. The default.
Input: [DerivativesSpace = real_space]
> Derivatives are calculated in real-space using finite differences.
Input: [DerivativesStencil = stencil_star]
> A star around each point (i.e., only points in the axis).
**Warning: Floating underflow occurred
**************************** Paralellization *******************************
Octopus will run in *serial*
******************************************************************************
************************************ Grid ************************************
Simulation Box:
Type = around nuclei
Radius [b] = 12.000
Lengths [b] = (12.000,12.000, 0.000)
The octopus will run in 2 dimension(s).
The octopus will treat the system as periodic in 0 dimension(s)
Main mesh:
Spacing [b] = ( 0.400, 0.400,-1.000) volume/point [b^3] = 0.16000
# inner mesh = 2821
# total mesh = 3861
Grid Cutoff [H] = 30.843
******************************************************************************
Info: Treating the electrons as non-interacting
Input: [RelativisticCorrection = non_relativistic]
> No relativistic corrections.
Input: [TDGauge = length]
> Length gauge.
Input: [AbsorbingBoundaries = no_absorbing]
> No absorbing boundaries.
Input: [RestartFileFormat = restart_plain]
> Binary (platform dependent) format
Info: Random generating starting wavefunctions.
Info: Unnormalized total charge = 1.000000
Info: Renormalized total charge = 1.000000
Info: Loading wave-functions
Info: Setting up Hamiltonian.
Info: SCF using complex wavefunctions.
Input: [What2Mix = density] (what to mix during SCF cycles)
> The density
Input: [TypeOfMixing = broyden]
> Broyden scheme [C. G Broyden, Math. Comp. 19, 577 (1965); D. D. Johnson,
> Phys. Rev. B 38, 12807 (1988)].
Input: [EigenSolver = cg]
> Conjugate-gradients algorithm
*************************** SCF CYCLE ITER # 1 ****************************
etot = -2.23819107E+00 abs_ev = 6.95E-01 rel_ev = 3.10E-01
abs_dens = 4.27E-01 rel_dens = 4.27E-01
Matrix vector products: 27
Converged eigenvectors: 0
Eigenvalues [H]
#st Eigenvalue Occupation Error ( 1)
1 -2.238191 1.000000 (1.7E-02)
****************************************************************************** 0 I ) àØÿÿ
*************************** SCF CYCLE ITER # 2 ****************************
etot = -2.23826545E+00 abs_ev = 7.44E-05 rel_ev = 3.32E-05
abs_dens = 2.99E-01 rel_dens = 2.99E-01
Matrix vector products: 27
Converged eigenvectors: 0
Eigenvalues [H]
#st Eigenvalue Occupation Error ( 1)
1 -2.238265 1.000000 (7.9E-05)
****************************************************************************** 0 I ) àØÿÿ
*************************** SCF CYCLE ITER # 3 ****************************
etot = -2.23826545E+00 abs_ev = 1.75E-09 rel_ev = 7.82E-10
abs_dens = 8.64E-04 rel_dens = 8.64E-04
Matrix vector products: 25
Converged eigenvectors: 1
Eigenvalues [H]
#st Eigenvalue Occupation Error ( 1)
1 -2.238265 1.000000 (8.8E-07)
****************************************************************************** 1 I ) àØÿÿ
*************************** SCF CYCLE ITER # 4 ****************************
etot = -2.23826545E+00 abs_ev = 7.99E-14 rel_ev = 3.57E-14
abs_dens = 9.73E-06 rel_dens = 9.73E-06
Matrix vector products: 2
Converged eigenvectors: 1
Eigenvalues [H]
#st Eigenvalue Occupation Error ( 1)
1 -2.238265 1.000000 (7.0E-07)
****************************************************************************** 1 I ) àØÿÿ
Info: SCF converged in 4 iterations
Calculation ended on 2005/11/10 at 05:15:32
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