[Octopus-users] octopus fails all tests in make check

[listemily at eml.cc]

Thanks for helping...

With DebugLevel=100 I get the same output in the file "out" as I got
before, but on the terminal I get messages.  The last messages before
the hang are:

p
* O      6.897982    0.090000   44312 |
..|..|..|..|..|lcao_inc.Xlcao_init
* O      6.901916    0.100000   44312 | ..|..|..|..|lcao.lcao_init
* I      6.906079    4.940000   44312 | ..|..|..|..|lcao.lcao_wf
* I      6.910289    4.940000   44312 | ..|..|..|..|..|lcao_inc.Xlcao_wf
* I      6.916407    4.950000   45124 | ..|..|..|..|..|..|h_inc.Xvlpsi
* O      6.922608    0.010000   45124 | ..|..|..|..|..|..|h_inc.Xvlpsi
* I      6.927039    4.960000   45124 |
..|..|..|..|..|..|states_inc.Xstates_dotp
* I      6.934412    4.960000   45124 |
..|..|..|..|..|..|..|mf_inc.Xmf_dotp
* O      6.939100    0.000000   45124 |
..|..|..|..|..|..|..|mf_inc.Xmf_dotp
* O      6.943651    0.000000   45124 |
..|..|..|..|..|..|states_inc.Xstates_dotp
* I      6.947401    4.960000   45124 |
..|..|..|..|..|..|states_inc.Xstates_dotp
* I      6.951263    4.960000   45124 |
..|..|..|..|..|..|..|mf_inc.Xmf_dotp
* O      6.955141    0.000000   45124 |
..|..|..|..|..|..|..|mf_inc.Xmf_dotp
* O      6.959400    0.000000   45124 |
..|..|..|..|..|..|states_inc.Xstates_dotp
* I      6.964222    4.960000   45124 | ..|..|..|..|..|..|h_inc.Xvlpsi
* O      6.970365    0.000000   45124 | ..|..|..|..|..|..|h_inc.Xvlpsi
* I      6.974645    4.960000   45124 |
..|..|..|..|..|..|states_inc.Xstates_dotp
* I      6.978249    4.960000   45124 |
..|..|..|..|..|..|..|mf_inc.Xmf_dotp
* O      6.982801    0.000000   45124 |
..|..|..|..|..|..|..|mf_inc.Xmf_dotp
* O      6.987003    0.000000   45124 |
..|..|..|..|..|..|states_inc.Xstates_dotp

And ldd does not give any "not found", only:
 ldd ../bin/octopus
        liblapack.so.3 => /usr/lib/liblapack.so.3 (0x00111000)
        libblas.so.3 => /usr/lib/libblas.so.3 (0x005e0000)
        libgsl.so.0 => /usr/lib/libgsl.so.0 (0x00783000)
        libgslcblas.so.0 => /usr/lib/libgslcblas.so.0 (0x00631000)
        libimf.so => /usr/local/intel/fc/9.0/lib/libimf.so (0x008e7000)
        libm.so.6 => /lib/tls/libm.so.6 (0x00ba6000)
        libsvml.so => /usr/local/intel/fc/9.0/lib/libsvml.so
        (0x006a8000)
        libifport.so.5 => /usr/local/intel/fc/9.0/lib/libifport.so.5
        (0x00660000)
        libifcore.so.5 => /usr/local/intel/fc/9.0/lib/libifcore.so.5
        (0x00ef2000)
        libdl.so.2 => /lib/libdl.so.2 (0x00687000)
        libc.so.6 => /lib/tls/libc.so.6 (0x00d75000)
        libg2c.so.0 => /usr/lib/libg2c.so.0 (0x00cbb000)
        /lib/ld-linux.so.2 (0x0076c000)

I don't know whether the absoft compiler was the problem or not, only
that I got farther along towards a working octopus by switching to the
intel compiler.  But I also changed machines, because I didn't have
ifort on the first machine.  So it could have been something else that
changed...


----- Original message -----
From: "Heiko Appel" <appel at physik.fu-berlin.de>
To: octopus-users at tddft.org
Cc: listemily at eml.cc
Date: Fri, 27 Oct 2006 00:12:35 +0200
Subject: Re: [Octopus-users] octopus fails all tests in make check

Hi Emily,

On Thu, Oct 26, 2006 at 05:02:19PM -0400, listemily at eml.cc wrote:
> I'm very happy to say that now I can actually compile octopus (ver
> 2.1.0)!

sounds good! :)

 
> I switched to a machine that has intel fortran, and installed GSL, FFTW,
> ARPACK and SPARSKIT.

the Absoft compiler had a problem in the end?


> And unfortunately it fails all of the tests.  The manual says this
> indicates a problem with the executable, such as a missing shared
> library.

yes, sometimes that is the origin of failed tests. But then octopus
typically does not start up at all, i.e. the tests fail because no 
output was generated.


> Info: Unnormalized total charge =      0.999665
> Info: Renormalized total charge =      1.000000
> Info: Setting up Hamiltonian.
> Input: [LCAOStart = lcao_full]
> Info: Performing initial LCAO calculation with    2 orbitals.
>    SystemName = 'Na'
>       CalculationMode = gs
>       %Coordinates
>         'Na' | 0.0 | 0.0 | 0.0
>       %

could you add something like

 DebugLevel = 100 

to your input file, repeat the run and send the tail of the output?


> So, with apologies that I again need assistance, I'm hoping somebody can
> give me some clues about where to start looking for this missing shared
> library?  It seems like configure would have complained if I was missing
> a library?   

don't think that you are missing a library at runtime. Nevertheless,
what 
do you get when you run

 ldd ./octopus

Any "=> not found" in the output?


best wishes,

	Heiko


-- 
 Heiko Appel                               | Tel +49 (0)30 838 53038
 Freie Universität Berlin                  | Fax +49 (0)30 838 55258
 Institut für Theoretische Physik 
 Arnimallee 14, D-14195 Berlin, Germany
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