[Pw_forum] QE 5.1 SIGABRT GWW

Lori 91 aaaaaa lorechimica91 at hotmail.it
Wed Apr 9 10:09:35 CEST 2014


Dear Professor how can I solve it??
Because i just rum the example found in QHA
Thanks for your patience
Dearly Lorenzo 

Inviato da iPhone

> Il giorno 09/apr/2014, alle ore 10:02, "Paolo Giannozzi" <paolo.giannozzi at uniud.it> ha scritto:
> 
>> On Wed, 2014-04-09 at 08:38 +0200, Lorenzo Donà wrote:
>> 
>> I have also an other problem I am not able to compile QHA with
>> gfortran.
>> I found this error:
> 
> it's an execution error, not a compilation error. 
> 
> P.
> 
>> MacBook-Pro-di-Lorenzo-Dona:Al lorenzodona$
>> cd /Users/lorenzodona/Documents/espresso-5.0.99/QHA/Examples/Al/
>> MacBook-Pro-di-Lorenzo-Dona:Al lorenzodona$ Run_Me 
>> ****** input tetrahedra for BZ-integration ******
>>   4   1  12
>>  0.000000  0.000000  0.000000
>>  0.500000  0.500000  0.500000
>>  0.500000  0.000000  0.000000
>>  0.500000  0.500000  0.000000
>> ****** input tetrahedra for BZ-integration ******
>> ********************** generate_tetra *********************
>>  NT0=           1  NTETMX=        1728
>>    0.0000   0.5000   0.5000   0.5000
>>    0.0000   0.5000   0.0000   0.5000
>>    0.0000   0.5000   0.0000   0.0000
>>    1.0000   1.0000   1.0000   1.0000
>>  volume of tetrahedron =  0.02083
>>  total volume of BZ is =   0.0208  omg48=  96.0000
>> ****************** end of generate_tetra ******************
>> Recalculating omega(q) from C(R)
>> At line 44 of file Partial_phonon_DOS.f90 (unit = 9, file =
>> 'matdyn.modes')
>> Fortran runtime error: Bad value during floating point read
>> natoms==           4
>> irec====         168
>>  0.75000000000000000     
>> Al1 Al2 
>> It seems you have imaginary frequences.\
>> Hopefully you know what you are doing
>> nstep====         446
>>  153.7215  153.7215  153.7223
>>  145.6765  155.2405  155.2451
>>  153.6642  153.6642  153.6645
>>  150.1399  150.1485  157.9149
>>  137.3023  159.5947  159.6110
>>  145.7365  155.1528  155.1576
>>  141.9176  153.1774  160.8602
>>  153.4544  153.4545  153.4553
>>  150.1386  150.1470  157.7811
>>  147.2314  147.2462  162.6442
>>  128.6174  158.9711  166.1367
>> E_min=   0.0000000000000000         E_max=   319.81650000000002     
>> nstep====         446
>> ****** input tetrahedra for BZ-integration ******
>>   4   1  12
>>  0.000000  0.000000  0.000000
>>  0.500000  0.500000  0.500000
>>  0.500000  0.000000  0.000000
>>  0.500000  0.500000  0.000000
>> ****** input tetrahedra for BZ-integration ******
>> ********************** generate_tetra *********************
>>  NT0=           1  NTETMX=        1728
>>    0.0000   0.5000   0.5000   0.5000
>>    0.0000   0.5000   0.0000   0.5000
>>    0.0000   0.5000   0.0000   0.0000
>>    1.0000   1.0000   1.0000   1.0000
>>  volume of tetrahedron =  0.02083
>>  total volume of BZ is =   0.0208  omg48=  96.0000
>> ****************** end of generate_tetra ******************
>> before integration:  E_min=   0.0000000000000000         E_max=
>> 319.81650000000002     
>> At line 72 of file Integration.f (unit = 21, file = 'partial_DOS')
>> Fortran runtime error: Non-existing record number
>> At line 58 of file Atom_projected_properties.f90 (unit = 9, file =
>> 'projected.DOS')
>> Fortran runtime error: End of file
>> At line 71 of file Mean_square_displacement.f90 (unit = 1, file =
>> 'projected_DOS.Al1')
>> Fortran runtime error: End of file
>> mv: rename Displacements to Displacements.Al1: No such file or
>> directory
>> At line 58 of file Atom_projected_properties.f90 (unit = 9, file =
>> 'projected.DOS')
>> Fortran runtime error: End of file
>> At line 71 of file Mean_square_displacement.f90 (unit = 1, file =
>> 'projected_DOS.Al2')
>> Fortran runtime error: End of file
>> mv: rename Displacements to Displacements.Al2: No such file or
>> directory
>> At line 58 of file Atom_projected_properties.f90 (unit = 9, file =
>> 'projected.DOS')
>> Fortran runtime error: End of file
>> At line 71 of file Mean_square_displacement.f90 (unit = 1, file =
>> 'projected_DOS.Al3')
>> Fortran runtime error: End of file
>> mv: rename Displacements to Displacements.Al3: No such file or
>> directory
>> At line 58 of file Atom_projected_properties.f90 (unit = 9, file =
>> 'projected.DOS')
>> Fortran runtime error: End of file
>> At line 71 of file Mean_square_displacement.f90 (unit = 1, file =
>> 'projected_DOS.Al4')
>> Fortran runtime error: End of file
>> mv: rename Displacements to Displacements.Al4: No such file or
>> directory
>> ndiv from file ===         446
>> ndiv===           0
>>    5.00    0.00000000    0.00000000    0.00000000    0.00000000
>>   10.00    0.00000000    0.00000000    0.00000000    0.00000000
>>   15.00    0.00000000    0.00000000    0.00000000    0.00000000
>>   20.00    0.00000000    0.00000000    0.00000000    0.00000000
>>   25.00    0.00000000    0.00000000    0.00000000    0.00000000
>>   30.00    0.00000000    0.00000000    0.00000000    0.00000000
>>   35.00    0.00000000    0.00000000    0.00000000    0.00000000
>>   40.00    0.00000000    0.00000000    0.00000000    0.00000000
>>   45.00    0.00000000    0.00000000    0.00000000    0.00000000
>>   50.00    0.00000000    0.00000000    0.00000000    0.00000000
>>   55.00    0.00000000    0.00000000    0.00000000    0.00000000
>>   60.00    0.00000000    0.00000000    0.00000000    0.00000000
>>   65.00    0.00000000    0.00000000    0.00000000    0.00000000
>>   70.00    0.00000000    0.00000000    0.00000000    0.00000000
>>   75.00    0.00000000    0.00000000    0.00000000    0.00000000
>>   80.00    0.00000000    0.00000000    0.00000000    0.00000000
>>   85.00    0.00000000    0.00000000    0.00000000    0.00000000
>>   90.00    0.00000000    0.00000000    0.00000000    0.00000000
>>   95.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  100.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  105.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  110.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  115.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  120.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  125.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  130.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  135.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  140.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  145.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  150.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  155.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  160.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  165.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  170.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  175.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  180.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  185.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  190.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  195.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  200.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  205.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  210.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  215.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  220.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  225.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  230.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  235.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  240.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  245.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  250.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  255.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  260.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  265.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  270.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  275.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  280.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  285.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  290.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  295.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  300.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  305.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  310.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  315.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  320.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  325.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  330.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  335.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  340.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  345.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  350.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  355.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  360.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  365.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  370.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  375.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  380.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  385.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  390.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  395.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  400.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  405.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  410.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  415.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  420.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  425.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  430.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  435.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  440.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  445.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  450.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  455.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  460.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  465.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  470.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  475.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  480.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  485.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  490.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  495.00    0.00000000    0.00000000    0.00000000    0.00000000
>>  500.00    0.00000000    0.00000000    0.00000000    0.00000000
>> Phonon DOS and Quasiharmonic calculations have finished.
>> Now you can analyse these data using Gnuplot or xmgrace
>> Enjoy!
>> Can you help me to solve this problem??
>> I compiled QHA with gfortran and delete -static in every makefile
>> Thanks for your patience with me.
>> dearly lorenzo
>> Il giorno 09/apr/2014, alle ore 08:05, Paolo Giannozzi
>> <paolo.giannozzi at uniud.it> ha scritto:
>> 
>>>> On Tue, 2014-04-08 at 21:51 +0200, Lorenzo Donà wrote:
>>>> 
>>>> Dear QE users i installed QE 5.1
>>> 
>>> there is no such version (yet). There is a pre-release so that
>>> expert users and developers can fix bugs before the release.
>>> Please verify if the error is still present in the svn version.
>>> 
>>> P.
>>> 
>>>> on mac 10.9.2
>>>> I run the tests and found no problem but i tried to run the
>>>> example in
>>>> GWW and found an error in every examples:
>>>> 
>>>> 
>>>> MacBook-Pro-di-Lorenzo-Dona:example02 lorenzodona$ run_example 
>>>> 
>>>> 
>>>> /Users/lorenzodona/Documents/espresso-5.0.99/GWW/examples/example02 :
>>>> starting
>>>> 
>>>> 
>>>> This example shows how to use pw.x head.x pw4gww.x gww. x to
>>>> calculate
>>>> the GW QP levels of bulk Si
>>>> 
>>>> 
>>>> executables
>>>> directory: /Users/lorenzodona/Documents/espresso-5.0.99/bin
>>>> pseudo directory:
>>>> /Users/lorenzodona/Documents/espresso-5.0.99/pseudo
>>>> temporary directory:
>>>> /Users/lorenzodona/Documents/espresso-5.0.99/tempdir
>>>> checking that needed directories and files exist...
>>>> Downloading Si.pz-vbc.UPF
>>>> to /Users/lorenzodona/Documents/espresso-5.0.99/pseudo... done
>>>> 
>>>> 
>>>> running pw.x as:
>>>> /Users/lorenzodona/Documents/espresso-5.0.99/bin/pw.x 
>>>> 
>>>> 
>>>> 
>>>> 
>>>> running pw.x as:
>>>> /Users/lorenzodona/Documents/espresso-5.0.99/bin/head.x 
>>>> 
>>>> 
>>>> 
>>>> 
>>>> running pw4gww.x as:
>>>> /Users/lorenzodona/Documents/espresso-5.0.99/bin/pw4gww.x 
>>>> 
>>>> 
>>>> 
>>>> 
>>>> running gww.x as:
>>>> /Users/lorenzodona/Documents/espresso-5.0.99/bin/gww.x 
>>>> 
>>>> 
>>>> running the scf calculation for Si... done
>>>> running the head calculation for Si... done
>>>> running the nscf calculation for Si... done
>>>> running the pw4gww calculation for Si... done
>>>> running the gww calculation for Si...gww.x(31401,0x7fff7dbe2310)
>>>> malloc: *** error for object 0x7f964404d208: incorrect checksum
>>>> for
>>>> freed object - object was probably modified after being freed.
>>>> *** set a breakpoint in malloc_error_break to debug
>>>> 
>>>> 
>>>> Program received signal SIGABRT: Process abort signal.
>>>> 
>>>> 
>>>> Backtrace for this error:
>>>> #0  0x10fd6b70d
>>>> #1  0x10fd6bc1b
>>>> #2  0x7fff989795a9
>>>> ./run_example: line 240: 31401 Abort trap: 6
>>>>          $GWW_COMMAND <
>>>> si_gww.in > si_gww.out
>>>> Error condition encountered during test: exit status = 134
>>>> Aborting
>>>> 
>>>> 
>>>> can you help me to solve this problem??
>>>> thanks to help me and for your patience with me
>>>> dearly lorenzo
>>>> 
>>>> 
>>>> _______________________________________________
>>>> Pw_forum mailing list
>>>> Pw_forum at pwscf.org
>>>> http://pwscf.org/mailman/listinfo/pw_forum
>>> 
>>> -- 
>>> Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
>>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>>> Phone +39-0432-558216, fax +39-0432-558222 
>>> 
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>> 
>> 
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
> 
> -- 
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum




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