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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 UnknownThis 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