[Octopus-devel] [oct-run_testsuite on i386] daily report

Sat Mar 4 02:12:58 WET 2006

Linux n11 2.6.12-smp-1 #1 SMP Fri Jul 29 11:33:53 CEST 2005 i686 GNU/Linux
 AMD Opteron(tm) Processor 248
 AMD Opteron(tm) Processor 248
MemTotal:      4073824 kB

[34m ***** Spinors ***** [0m 

Using workdir    : /tmp/tmp.H83lHB 
Using executable : /usr/bin/octopus_cmplx 
Using test file  : /usr/share/octopus/testsuite/spinors.test 

Starting test run ...
Finished test run.

 TotalEnergy : 	 [ [31m FAIL [0m ] 
 Eigenvalues : 	 [ [31m FAIL [0m ] 
 Local Magnetic Moments : 	 [ [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                   

    <><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>              

                 Running octopus, version 2.0.1devel
             (build time - Sat Mar  4 01:10:58 CET 2006)
    (latest cvs changes: 2006/03/04 00:07:19 td_write.F90,v 1.94)

                            Compiler: ifc
Compiler flags: -mp1 -prec_div -O3 -tpp7 -xW -static -I/home/appel/opt/intel/inc

                The octopus is swimming in n11 (Linux)

            Calculation started on 2006/03/04 at 03:12:56

************************** 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 =  0 component used as local potential
**********************************************************************

Input: [SpinComponents = non_collinear]
Input: [CurvMethod = curv_uniform]
Input: [DerivativesSpace = real_space]
Input: [DerivativesStencil = stencil_star]

************************** Paralellization ***************************
Octopus will run in *serial*
**********************************************************************

******************************** Grid ********************************
Simulation Box:
  Type = around nuclei
  Radius  [b] =   7.000
The octopus will run in 3 dimension(s).
The octopus will treat the system as periodic in 0 dimension(s).
Main mesh:
  Spacing [b] = ( 0.500, 0.500, 0.500)    volume/point [b^3] =  0.12500
  # inner mesh =    11513
  # total mesh =    32305
  Grid Cutoff [H] =    19.739
**********************************************************************

****************************** Hartree *******************************
Input: [PoissonSolver = fft]
Info: FFT allocated with size (  63,  63,  63) in slot  1
Info: Poisson Cutoff Radius [b] =    15.750000
**********************************************************************

************************ Exchange-Correlation ************************
Exchange and correlation:
  Exchange
    Slater exchange (LDA)
  Correlation
    Perdew & Zunger (LDA)
    [1] Perdew and Zunger, Phys. Rev. B 23, 5048 (1981)

Input: [SICorrection = sic_none]
**********************************************************************

Input: [RelativisticCorrection = non_relativistic]
Input: [TDGauge = length]
Input: [AbsorbingBoundaries = no_absorbing]
Input: [RestartFileFormat = restart_plain]
Info: Random generating starting wavefunctions.
Input: [GuessMagnetDensity = user_defined]
Info: Unnormalized total charge =      0.000000
Info: Renormalized total charge = ?????????????

Deallocate error 492: Array is not allocated

   In Procedure: system_m..system_guess_density
   At Line     :436

End of diagnostics