[QE-users] pw.x crashes with tefield/dipfield (libmkl scalapack)

[Christoph Wolf]

Dear all,

I am having a rather obscure problem with dipole correction in QE 6.4.1
(compiled with intel compilers).

I am simulating a slab with atoms between z=0 and z=0.8 (in crystal units)
and a field appliad at z=0.90 with a dipole size of 0.05 (the slab lies in
the physical region).

The estimated RAM requirement is about 30 GB and I have 90GB available, so
I don't think this is due to lack of memory; the SCF cycle runs to a
certain point

     total energy              =   -7549.62999643 Ry
     Harris-Foulkes estimate   =   -7551.18674233 Ry
     estimated scf accuracy    <      83.68392128 Ry

     iteration #  5     ecut=    60.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.16E-03,  avg # of iterations =  4.0

     negative rho (up, down):  5.931E-03 0.000E+00

     Adding external electric field

     Computed dipole along edir(3) :
        Dipole                3.2248 Ry au,          8.1967 Debye
        Dipole field          0.0030 Ry au,

        Potential amp.       -1.2495 Ry
        Total length        208.8130 bohr


and the crashes with the following error

pw.x               0000000000CEF334  Unknown               Unknown  Unknown
libpthread-2.17.s  00002AC7F39EC370  Unknown               Unknown  Unknown
libmpi.so.12.0.0   00002AC7F2033F18  Unknown               Unknown  Unknown
libmpi.so.12.0.0   00002AC7F20460FB  Unknown               Unknown  Unknown
libmpi.so.12.0.0   00002AC7F2050031  MPI_Bcast             Unknown  Unknown
libmkl_blacs_inte  00002AC7EA6A375F  MKLMPI_Bcast          Unknown  Unknown
libmkl_blacs_inte  00002AC7EA6964D1  Czgebr2d              Unknown  Unknown
libmkl_scalapack_  00002AC7EA23E029  PB_CInV               Unknown  Unknown
libmkl_scalapack_  00002AC7EA2EAD0E  pzhemv_               Unknown  Unknown
libmkl_scalapack_  00002AC7EA088DB7  pzlatrd_              Unknown  Unknown
libmkl_scalapack_  00002AC7EA030ADC  pzhentrd_             Unknown  Unknown
libmkl_scalapack_  00002AC7EA0245F0  mkl_pzheevd0_         Unknown  Unknown
libmkl_scalapack_  00002AC7EA022460  mkl_pzheevdm_         Unknown  Unknown
libmkl_scalapack_  00002AC7EA0213DF  pzheevd_              Unknown  Unknown
pw.x               0000000000B58007  zhpev_module_mp_p        1566
zhpev_drv.f90
pw.x               0000000000B25FCC  pcdiaghg_                 339
cdiaghg.f90
pw.x               0000000000A4C300  pcegterg_                 957
cegterg.f90
pw.x               000000000064CC58  diag_bands_IP_dia         497
c_bands.f90
pw.x               000000000064BFCC  diag_bands_               238
c_bands.f90
pw.x               000000000064AB3B  c_bands_                  101
c_bands.f90
pw.x               0000000000410712  electrons_scf_            566
electrons.f90
pw.x               000000000040D834  electrons_                152
electrons.f90
pw.x               0000000000579929  run_pwscf_                133
run_pwscf.f90
pw.x               000000000040B65A  MAIN__                     98
pwscf.f90
pw.x               000000000040B4A2  Unknown               Unknown  Unknown
libc-2.17.so       00002AC7F42FFB35  __libc_start_main     Unknown  Unknown
pw.x               000000000040B3A9  Unknown               Unknown  Unknown

has anyone else faced this and knows what the culprit might be?

Best,
Chris

PS: without the field it works just fine, this seems to be an error somehow
related to the tefield or dipfield..

-- 
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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