[Pw_forum] QE 5.1 SIGABRT GWW

Paolo Giannozzi paolo.giannozzi at uniud.it
Wed Apr 9 09:53:54 CEST 2014


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 




More information about the users mailing list