Re: [Freeon-users] Testing FreeON 1.0.8 on Centos 6.3

[Noel O'Boyle]

Hi Nicolas,

Unfortunately for me "make check" fails even without the optimizations
enabled. I deleted the directory and untarred from the source before
running configure again. (In fact I did this a second time because I
was sure there was some mistake.)

I've attached the same files as before. Could there be something about
my system that's at fault.

Regards,
   Noel

On 7 January 2014 21:01, Nicolas Bock <address@hidden> wrote:
> On Sat, Jan 04, 2014 at 07:56:13PM +0000, Noel O'Boyle wrote:
>> Thanks for the rapid response. Please find attached the three files as a tar.
>>
> Hi Noel,
>
> I can confirm that the tests fail for me as well when I enable the
> optimizations. Without them, i.e. without the --enable-optimizations option in
> the configure command line, the tests pass. I will have another look at what
> is going on and report back.
>
> Thanks for considering FreeON for your performance comparison. Be aware though
> that you will need to run somewhat bigger systems in order to gain performance
> with FreeON. The algorithms employed are all linear scaling but tend to have a
> sometimes largish prefactor. We are also currently rewriting the solvers and
> expect to soon (hopefully) release a massively improved version.
>
>
> Thanks,
>
> nick
>
>> - Noel
>>
>> On 3 January 2014 19:26, Nicolas Bock <address@hidden> wrote:
>> > On Fri, Jan 03, 2014 at 06:35:39PM +0000, Noel O'Boyle wrote:
>> >
>> >> Hi there,
>> >>
>> >> I've just been trying out FreeON as part of my QM Speed Test (see
>> >> http://baoilleach.blogspot.co.uk/2013/10/qm-up-for-testing-quantum-chemistry.html).
>> >>
>> >> Unfortunately, "make check" returns an error:
>> >> ============================================================================
>> >> Testsuite summary for FreeON 1.0.8
>> >> ============================================================================
>> >> # TOTAL: 2
>> >> # PASS:  0
>> >> # SKIP:  0
>> >> # XFAIL: 0
>> >> # FAIL:  0
>> >> # XPASS: 0
>> >> # ERROR: 2
>> >> ============================================================================
>> >> See Validate/SinglePoint/Restricted/test-suite.log
>> >> Please report to address@hidden
>> >> ============================================================================
>> >>
>> >> The contents of test-suite.log are at the end of the email. I'd
>> >> appreciate if you could help me resolve this. Do you need any more
>> >> information about my system?
>> >>
>> >
>> > Could you also send us
>> >
>> > Validate/SinglePoint/Restricted/regressionTest.log
>> >
>> > and the two output files
>> >
>> > Validate/SingePoint/Restricted/*.out
>> >
>> > Thanks,
>> >
>> > nick
>> >
>> >> FreeON was compiled with gcc 4.4.6 with "enable-optimizations" and a
>> >> specified tmp directory (and system libraries for HDF5, etc.).
>> >>
>> >> Regards,
>> >>    Noel
>> >>
>> >> ==================================================================
>> >>    FreeON 1.0.8: Validate/SinglePoint/Restricted/test-suite.log
>> >> ==================================================================
>> >>
>> >> # TOTAL: 2
>> >> # PASS:  0
>> >> # SKIP:  0
>> >> # XFAIL: 0
>> >> # FAIL:  0
>> >> # XPASS: 0
>> >> # ERROR: 2
>> >>
>> >> .. contents:: :depth: 2
>> >>
>> >> ERROR: C
>> >> ========
>> >>
>> >> [regressionTest] reference file: ./C.reference
>> >> [regressionTest] scratch directory:
>> >> /home/noel/Tools/Quantum/FreeON/freeon-1.0.8/../tmp/FreeON-scratch-C_9811-kbNkYe/
>> >> [regressionTest] log file:
>> >> /home/noel/Tools/Quantum/FreeON/freeon-1.0.8/Validate/SinglePoint/Restricted/regressionTest.log
>> >> [regressionTest] found 0 value errors, 9 matched entries, 0 unmatched
>> >> entries, i.e found tag in output but did not have reference for it, 1
>> >> entries in reference that were missing from the output
>> >> [regressionTest] FreeON successfully terminated
>> >>
>> >> ERROR: HeH+
>> >> ===========
>> >>
>> >> At line 86 of file ProcessControl.F90
>> >> Fortran runtime error: End of record
>> >> [regressionTest] reference file: ./HeH+.reference
>> >> [regressionTest] scratch directory:
>> >> /home/noel/Tools/Quantum/FreeON/freeon-1.0.8/../tmp/FreeON-scratch-HeH+_11050-TCTBdE/
>> >> [regressionTest] log file:
>> >> /home/noel/Tools/Quantum/FreeON/freeon-1.0.8/Validate/SinglePoint/Restricted/regressionTest.log
>> >> [regressionTest] found 0 value errors, 0 matched entries, 0 unmatched
>> >> entries, i.e found tag in output but did not have reference for it, 13
>> >> entries in reference that were missing from the output
>> >> [regressionTest] FreeON did not successfully terminate
>> >>
>
>

makecheck.tar.gz
Description: GNU Zip compressed data