[QE-users] segmentation fault when writing *.save, LDA+U

[Sergey Lisenkov]

Hello,

I am getting this segmentation fault error, when pw.x reaches the last point of calculation (scf), writing files into prefix.save directory, only when LDA+U is  used.

I can reproduce this error on different type of computers (sgi hpe or cray xc), intel compiler (17.0 and 18.0). I ran my code in parallel. 

I thought it would be memory issue, but number of kpoints is small (4), and number of cores used is large (so, enough memory).

Anybody else saw this?


Thanks,
  Sergey

==================
     the Fermi energy is     3.6767 ev

!    total energy              =   -2615.09121470 Ry
     Harris-Foulkes estimate   =   -2615.09121470 Ry
     estimated scf accuracy    <          4.1E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =   -2207.29565403 Ry
     hartree contribution      =    1225.21145674 Ry
     xc contribution           =    -443.34772677 Ry
     ewald contribution        =    -887.42076673 Ry
     Hubbard energy            =       0.11953763 Ry
     one-center paw contrib.   =    -302.35806154 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =    11.96 Bohr mag/cell

     convergence has been achieved in  14 iterations

     Writing output data file mof.save/
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source             
pw641.x2           00000000044F705D  Unknown               Unknown  Unknown
pw641.x2           0000000004314C10  Unknown               Unknown  Unknown
pw641.x2           0000000000983C57  Unknown               Unknown  Unknown
pw641.x2           000000000054A7A0  Unknown               Unknown  Unknown
pw641.x2           0000000000545336  Unknown               Unknown  Unknown
pw641.x2           00000000005877D3  Unknown               Unknown  Unknown
pw641.x2           0000000000401567  Unknown               Unknown  Unknown
pw641.x2           00000000004013BE  Unknown               Unknown  Unknown
pw641.x2           00000000045CEBF1  Unknown               Unknown  Unknown
pw641.x2           000000000040123D  Unknown               Unknown  Unknown
[NID 00016] 2019-06-15 08:37:28 Apid 41484316: initiated application termination
Application 41484316 exit codes: 174