Skip to content

GitLab

  • Projects
  • Groups
  • Snippets
  • Help
    • Loading...
  • Help
    • Help
    • Support
    • Community forum
    • Submit feedback
    • Contribute to GitLab
  • Sign in
fleur
fleur
  • Project overview
    • Project overview
    • Details
    • Activity
    • Releases
  • Repository
    • Repository
    • Files
    • Commits
    • Branches
    • Tags
    • Contributors
    • Graph
    • Compare
  • Issues 52
    • Issues 52
    • List
    • Boards
    • Labels
    • Service Desk
    • Milestones
  • Operations
    • Operations
    • Incidents
  • Packages & Registries
    • Packages & Registries
    • Container Registry
  • Analytics
    • Analytics
    • Repository
    • Value Stream
  • Wiki
    • Wiki
  • Members
    • Members
  • Collapse sidebar
  • Activity
  • Graph
  • Create a new issue
  • Commits
  • Issue Boards
  • fleur
  • fleurfleur
  • Issues
  • #194

Closed
Open
Opened Aug 21, 2018 by Matthias Redies@rediesDeveloper

Cu Bulk fail for magnetic calculations without proper errormessage

Using this inp file fleur fails. It is likley that this file is broken due to a user mistake, but fleur just crashes without a proper error. inp.xml

This is what fleur does in the debugging mode:

> $ fleur.dbg
      Welcome to FLEUR        (www.flapw.de)
      MaX-Release 2.1       (www.max-centre.eu)
           4           4           2          32
 --------------------------------------------------------
 Number of OMP-threads:           4
 Most efficient MPI parallelization for:
           1           3
 --------------------------------------------------------
forrtl: warning (406): fort: (1): In call to FFT3D, an array temporary was created for argument #1

Image              PC                Routine            Line        Source
fleur              00000000036C0CE0  Unknown               Unknown  Unknown
fleur              000000000153607F  m_pw_tofrom_grid_         266  pw_tofrom_grid.F90
fleur              000000000151C2D8  m_vis_xc_mp_vis_x          67  vis_xc.F90
fleur              00000000014DCB6E  m_vgen_xcpot_mp_v         115  vgen_xcpot.F90
fleur              000000000077F651  m_vgen_mp_vgen_            88  vgen.F90
fleur              000000000040BCB9  m_fleur_mp_fleur_         232  fleur.F90
fleur              000000000075B675  m_fleur_jobs_mp_f         185  fleur_job.F90
fleur              000000000075BD39  MAIN__                    255  fleur_job.F90
fleur              0000000000406C1E  Unknown               Unknown  Unknown
libc-2.17.so       00002B7C6D0E5445  __libc_start_main     Unknown  Unknown
fleur              0000000000406B29  Unknown               Unknown  Unknown
forrtl: warning (406): fort: (1): In call to FFT3D, an array temporary was created for argument #1

Image              PC                Routine            Line        Source
fleur              00000000036C0CE0  Unknown               Unknown  Unknown
fleur              000000000153607F  m_pw_tofrom_grid_         266  pw_tofrom_grid.F90
fleur              000000000151C2D8  m_vis_xc_mp_vis_x          67  vis_xc.F90
fleur              00000000014DCB6E  m_vgen_xcpot_mp_v         115  vgen_xcpot.F90
fleur              000000000077F651  m_vgen_mp_vgen_            88  vgen.F90
fleur              000000000040BCB9  m_fleur_mp_fleur_         232  fleur.F90
fleur              000000000075B675  m_fleur_jobs_mp_f         185  fleur_job.F90
fleur              000000000075BD39  MAIN__                    255  fleur_job.F90
fleur              0000000000406C1E  Unknown               Unknown  Unknown
libc-2.17.so       00002B7C6D0E5445  __libc_start_main     Unknown  Unknown
fleur              0000000000406B29  Unknown               Unknown  Unknown
forrtl: warning (406): fort: (1): In call to FFT3D, an array temporary was created for argument #1

Image              PC                Routine            Line        Source
fleur              00000000036C0CE0  Unknown               Unknown  Unknown
fleur              000000000153607F  m_pw_tofrom_grid_         266  pw_tofrom_grid.F90
fleur              000000000151C4A6  m_vis_xc_mp_vis_x          68  vis_xc.F90
fleur              00000000014DCB6E  m_vgen_xcpot_mp_v         115  vgen_xcpot.F90
fleur              000000000077F651  m_vgen_mp_vgen_            88  vgen.F90
fleur              000000000040BCB9  m_fleur_mp_fleur_         232  fleur.F90
fleur              000000000075B675  m_fleur_jobs_mp_f         185  fleur_job.F90
fleur              000000000075BD39  MAIN__                    255  fleur_job.F90
fleur              0000000000406C1E  Unknown               Unknown  Unknown
libc-2.17.so       00002B7C6D0E5445  __libc_start_main     Unknown  Unknown
fleur              0000000000406B29  Unknown               Unknown  Unknown
forrtl: warning (406): fort: (1): In call to FFT3D, an array temporary was created for argument #1

Image              PC                Routine            Line        Source
fleur              00000000036C0CE0  Unknown               Unknown  Unknown
fleur              000000000153607F  m_pw_tofrom_grid_         266  pw_tofrom_grid.F90
fleur              000000000151C4A6  m_vis_xc_mp_vis_x          68  vis_xc.F90
fleur              00000000014DCB6E  m_vgen_xcpot_mp_v         115  vgen_xcpot.F90
fleur              000000000077F651  m_vgen_mp_vgen_            88  vgen.F90
fleur              000000000040BCB9  m_fleur_mp_fleur_         232  fleur.F90
fleur              000000000075B675  m_fleur_jobs_mp_f         185  fleur_job.F90
fleur              000000000075BD39  MAIN__                    255  fleur_job.F90
fleur              0000000000406C1E  Unknown               Unknown  Unknown
libc-2.17.so       00002B7C6D0E5445  __libc_start_main     Unknown  Unknown
fleur              0000000000406B29  Unknown               Unknown  Unknown
forrtl: warning (406): fort: (1): In call to FFT3D, an array temporary was created for argument #1

Image              PC                Routine            Line        Source
fleur              00000000036C0CE0  Unknown               Unknown  Unknown
fleur              000000000153607F  m_pw_tofrom_grid_         266  pw_tofrom_grid.F90
fleur              000000000151CC7F  m_vis_xc_mp_vis_x          74  vis_xc.F90
fleur              00000000014DCB6E  m_vgen_xcpot_mp_v         115  vgen_xcpot.F90
fleur              000000000077F651  m_vgen_mp_vgen_            88  vgen.F90
fleur              000000000040BCB9  m_fleur_mp_fleur_         232  fleur.F90
fleur              000000000075B675  m_fleur_jobs_mp_f         185  fleur_job.F90
fleur              000000000075BD39  MAIN__                    255  fleur_job.F90
fleur              0000000000406C1E  Unknown               Unknown  Unknown
libc-2.17.so       00002B7C6D0E5445  __libc_start_main     Unknown  Unknown
fleur              0000000000406B29  Unknown               Unknown  Unknown
forrtl: severe (408): fort: (2): Subscript #2 of the array DATA_C has value 103 which is greater than the upper bound of 102

Image              PC                Routine            Line        Source
fleur              00000000036C0CE0  Unknown               Unknown  Unknown
fleur              0000000000462D59  m_hs_int_mp_hs_in          78  hs_int.F90
libiomp5.so        00002B7C6A5D97A3  __kmp_invoke_micr     Unknown  Unknown
libiomp5.so        00002B7C6A5A753A  Unknown               Unknown  Unknown
libiomp5.so        00002B7C6A5A6CCA  Unknown               Unknown  Unknown
libiomp5.so        00002B7C6A5D9C00  Unknown               Unknown  Unknown
libpthread-2.17.s  00002B7C6CBACE25  Unknown               Unknown  Unknown
libc-2.17.so       00002B7C6D1C1BAD  clone                 Unknown  Unknown

This is what fleur does in release mode:

> $ fleur
      Welcome to FLEUR        (www.flapw.de)
      MaX-Release 2.1       (www.max-centre.eu)
           4           4           2          32
 --------------------------------------------------------
 Number of OMP-threads:           4
 Most efficient MPI parallelization for:
           1           3
 --------------------------------------------------------

Intel MKL ERROR: Parameter 13 was incorrect on entry to ZGEMM .

Intel MKL ERROR: Parameter 13 was incorrect on entry to ZGEMM .

Intel MKL ERROR: Parameter 13 was incorrect on entry to ZGEMM .

Intel MKL ERROR: Parameter 13 was incorrect on entry to ZGEMM .

  *****************juDFT-Error*****************
 ***Error message:Diagonalization via LAPACK failed(zhegvx/dsygvx)
 ***Error number:308
  ********************************************

 curl not found in compilation. Please send usage.json manually
 Timer:Diagonalization
 Timer:eigen
 Timer:generation of hamiltonian and diagonalization (total)
 Timer:Iteration
 Timer:Total Run
juDFT-STOPPED
Assignee
Assign to
None
Milestone
None
Assign milestone
Time tracking
None
Due date
None
Reference: fleur/fleur#194