[Octopus-users] Must ETSF I/O lib be linked with octopus 3.2

[matthieu verstraete]

You are running a td time dependent calculation. I presume you are sure you
have done the corresponding ground state (gs) first. Possible problems: 1)
the ground state was made with a different compiler (this should not be an
issue as the binary format should be compiler independent, but who knows) 2)
you have changed the number of states or something else which precludes
using the gs files as restart. Octopus should complain about this more
clearly, though.

give us the result of
ls -la restart/

and possibly try to re-run the ground state first. gfortran 4.1 is quite old
and not great as a compiler (slow and some bits of fortran90 are missing).
You should get something more recent (4.4 is fine).

Matthieu

On Thu, Mar 25, 2010 at 7:01 AM, Xin Liu <xliu.paper at gmail.com> wrote:

> Hello, all,
>
> I managed to compile octopus 3.2 with gcc and gfortran (gcc & gfortran
> 4.1.1) today. The serial version was ok with the tests. When I tried
> to restart a calculation, just as the CH4 TD example in the tutorial.
> I met the error of not able to open restart files just as bellow, This
> seems to be an input/output error, which also exist with the version I
> compiled with pgf90. (pgf90 v7, mpich2.) Can someone give me a hand?
>
> Best,
>
> Xin
>
>
> ..............
>
> ******************************** Grid ********************************
> Simulation Box:
>  Type = minimum
>  Radius  [A] =   3.500
>  Octopus will run in 3 dimension(s).
>  Octopus will treat the system as periodic in 0 dimension(s).
> Main mesh:
>  Spacing [A] = ( 0.175, 0.175, 0.175)    volume/point [A^3] =  0.00536
>  # inner mesh =      60205
>  # total mesh =      90197
>  Grid Cutoff [eV] =  1227.853
> **********************************************************************
>
>
> ****************************** Hartree *******************************
> Input: [PoissonSolver = isf]
> **********************************************************************
>
>
> **************************** Theory Level ****************************
> Input: [TheoryLevel = dft]
>
> Exchange-correlation:
>  Exchange
>    Slater exchange (LDA)
>    [1] PAM 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: [FilterPotentials = filter_none]
> Info: Pseudopotential for C
>      localized part radius =   1.1 [A]
>      non-local part radius =   0.8 [A]
> Info: Pseudopotential for H
>      localized part radius =   1.0 [A]
>      non-local part radius =   0.0 [A]
> Input: [RelativisticCorrection = non_relativistic]
> Input: [TDGauge = length]
> Input: [AbsorbingBoundaries = not_absorbing]
> Info: Generating external potential
> Input: [MoveIons = static_ions]
> Input: [TDDynamics = ehrenfest]
> Input: [TDEvolutionMethod = aetrs]
> Input: [TDExponentialMethod = taylor]
> Info: Loading restart information.
> Could not load any previous restart information.
> **********************************************************************
>
>
> ** Warning:
> **   Could not load restart/td: Starting from scratch
>
> Info: Loading restart information.
>
> ******************** Loading restart information *********************
> No files could be read. No restart information can be used.
> **********************************************************************
>
>
> **************************** FATAL ERROR *****************************
> *** Fatal Error (description follows)
> *--------------------------------------------------------------------
> * Could not read KS orbitals from 'restart/gs/'
> * Please run a ground-state calculation first!
> **********************************************************************
> _______________________________________________
> Octopus-users mailing list
> Octopus-users at tddft.org
> http://www.tddft.org/mailman/listinfo/octopus-users
>



-- 
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Prof. Matthieu Verstraete

Universite de Liège
Institut de Physique, Bat. B5, 3/7
Allée du 6 aout, 17
B- 4000 Sart Tilman, Liège
Belgium

Associate member European Theoretical Spectroscopy Facility (ETSF
http://www.etsf.eu)

Phone : +32 4 366 90 17
Fax   : +32 4 366 36 29

Mail : matthieu.verstraete at ulg.ac.be
         matthieu.jean.verstraete at gmail.com
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