[Wannier] problem with num_exclude_bands while using w90chk2chk.x

[Dymkowski Krzysztof Pawel]

Dear All,
I was recently trying to convert my seedname.chk to seedname.chk.fmt using utility tool: w90chk2chk.x. I was able to run tests provided without any errors. I also was able to produce seedname.chk.fmt for both test1 and test2.

Now  I am trying to  do NiO benchmark (paramagnetic calculations) and do later on to use of this for  DMFT calculations.  When runnig w90chk2chk.x I got segmentation fault. I have added two lines to w90chk2chk.f90:

allocate(exclude_bands(num_exclude_bands),stat=ierr) ! ****KD*****
if (ierr/=0) call io_error('Error allocating exclude_bands in param_read') !*****KD*****

And it seems to work for my benchmark. In the attachment FILES I am sending you the main inptu/output files from the run with modified w90chk2chk.f90.

Without modification I get the following error while runnig w90chk2chk.x:

forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source
w90chk2chk.x       00000000005C3FE1  Unknown               Unknown  Unknown
w90chk2chk.x       00000000005C2737  Unknown               Unknown  Unknown
w90chk2chk.x       000000000056FE64  Unknown               Unknown  Unknown
w90chk2chk.x       000000000056FC76  Unknown               Unknown  Unknown
w90chk2chk.x       000000000052892F  Unknown               Unknown  Unknown
w90chk2chk.x       000000000052C92D  Unknown               Unknown  Unknown
libpthread.so.0    00007FABA32A40A0  Unknown               Unknown  Unknown
w90chk2chk.x       00000000005D2D26  Unknown               Unknown  Unknown
w90chk2chk.x       0000000000548D2D  Unknown               Unknown  Unknown
w90chk2chk.x       0000000000546026  Unknown               Unknown  Unknown
w90chk2chk.x       0000000000405A57  w90_conv_mp_conv_         115  w90chk2chk.F90
w90chk2chk.x       00000000004040B8  MAIN__                    593  w90chk2chk.F90
w90chk2chk.x       0000000000403AFE  Unknown               Unknown  Unknown
libc.so.6          00007FABA2AA2EAD  Unknown               Unknown  Unknown
w90chk2chk.x       00000000004039E9  Unknown               Unknown  Unknown

I have attached log file from w90chk2chk  (w90chk2chk_vannila.log‎) from run without any modifications. It stops at work after reading bands.


I have compiled wannier90 using the following settings:
F90 = /opt/intel/bin/ifort
#COMMS=
MPIF90=/opt/intel/impi/5.0.3.048/bin64/mpif90
FCOPTS=-O2 -heap-arrays  -g -traceback
LDOPTS=-O2 -g -traceback

LIBDIR = /opt/intel/mkl/lib/intel64
LIBS   =  -L$(LIBDIR) -lmkl_core -lmkl_intel_lp64 -lmkl_sequential -lpthread

Is there a problem with my compilation or have  I  found a bug?

Regards,
Krzysztof Dymkowski



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