[CP2K:6018] Re: Geometry optimization segmentation fault

[tarak karmakar]

Thanks yea, definitely some problem with the executables (tests files are
not running fine). Need to recompile it again!

On Wed, Jan 21, 2015 at 12:57 AM, Matt W <MattWa... at gmail.com> wrote:

> Hi,
>
> can you run any of the gapw tests in the tests/regtest-gapw* directories
> that come with the code? It sounds like you may have a badly compiled
> executable.
>
> Matt
>
>
> On Tuesday, January 20, 2015 at 6:15:38 PM UTC, tarak wrote:
>>
>> Dear All,
>> I'm trying to perform a geometry optimization of some molecules using
>> BLYP/6-31G* level of theory. While doing that, I have repeatedly
>> encountered  'segmentation fault'. A small part of the output file is given
>> below,
>>
>>
>>   Trace(PS):                                  348.0000000000
>>   Electronic density on regular grids:       -268.9917538213
>> 79.0082461787
>>   Core density on regular grids:              348.0000000000
>> 0.0000000000
>>   Hard and soft densities (Lebedev):         -374.1861883939
>> -295.3253671603
>>   Total Rho_soft + Rho1_hard - Rho1_soft     -347.8525750549
>>   Total charge density (r-space):               0.1474249451
>>   Total Rho_soft + Rho0_soft (g-space):         0.1474247998
>>
>> forrtl: severe (174): SIGSEGV, segmentation fault occurred
>> Image              PC                Routine            Line
>> Source
>> cp2k.popt          00000000029159F9  Unknown               Unknown
>> Unknown
>> cp2k.popt          0000000002914370  Unknown               Unknown
>> Unknown
>>
>> The input file is attached herein. Changing the cell parameters is not
>> helping me. I would appreciate if someone gives me a clue.
>>
>> Thanks and regards,
>> Tarak
>>
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-- 







*Tarak KarmakarMolecular Simulation Lab.Chemistry and Physics of Materials
UnitJawaharlal Nehru Centre for Advanced Scientific Research Jakkur P. O.
Bangalore - 560 064Karnataka, INDIAPh. (lab) : +91-80-22082809 *
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