[Pw_forum] xspectra.x : problems with executing the examples

[Raji Abdulrafiu]

Dear colleagues,

I tried to run each of the examples contained in the XSpectra module of QE
6.2.1, but on each occasion, got the error message as below. The same error
messages were obtained for the examples on SiO2 and diamond, as contained
in the XSpectra examples folder. Clearly, the plane-wave calculation
completed without any hitch, but the xspectra did not. I have used gfortran
for the compilation on my MacOS (MacOS Sierra).

I should emphasize that exactly same problems occurs with previous versions
of the code.

----------------------------

# x-ray absorption spectrum calculation
# dipolar part
#
  running xspectra.x ...
Program received signal SIGSEGV: Segmentation fault - invalid memory
reference.

 running pw.x for NiO ... done
#
# xanes calculations
# cutting occupied states
#
# x-ray absorption spectrum calculation
# dipolar part
#
  running xspectra.x ...
Program received signal SIGSEGV: Segmentation fault - invalid memory
reference.

Backtrace for this error:
#0  0x109c57e26
#1  0x109c575ec
#2  0x7fffbc229b39
#3  0x7fffa34239e2
#4  0x108b218ec
#5  0x108b05fff
#6  0x108f892fe
./run_example_NiO: line 202: 17322 Segmentation fault: 11  $X_COMMAND <
NiO.xspectra_dip.in > NiO.xspectra_dip.out
Error condition encountered during test: exit status = 139
Aborting

-------------

​Furthermore, I compiled same version of the code using intel compiler.
However, I got the following error messages, as below. In this case, even
the pw.x could not be executed.

Your advice will be highly appreciated.

Thank you.

###########################################
#                  NiO                    #
#  Calculation of K-edge XAS  without     #
#    a core-hole in the final state       #
#                                         #
#   The parameters of this run are not    #
#     converged. To obtain converged      #
#            parameters see :             #
# C. Gougoussis, M.Calandra, A. Seitsonen,#
#  Ch. Brouder, A. Shukla, F. Mauri       #
#     Phys. Rev. B 79, 045118 (2009)      #
###########################################
  cleaning
/Users/araji/__comp_codes/quantum_Espresso/qe_6.2.1/qe-6.2.1_ifort/qe-6.2.1/XSpectra/examples/results/tmp...
done
  extracting core wavefunction from pseudo... done
#
# self-consistent calculation for NiO.
# Hubbard U is enabled
#
  running pw.x for NiO ...dyld: Library not loaded:
@rpath/libmkl_intel_lp64.dylib
  Referenced from:
/Users/araji/__comp_codes/quantum_Espresso/qe_6.2.1/qe-6.2.1_ifort/qe-6.2.1/XSpectra/examples/../../bin//pw.x
  Reason: image not found
./run_example_NiO: line 158: 37529 Abort trap: 6           $PW_COMMAND <
NiO.scf.in > NiO.scf.out
Error condition encountered during test: exit status = 134
Aborting​


-- 

---------


*Abdulrafiu Tunde RAJI,University of South Africa (UNISA),*

*Mucklenuek,*





*Pretoria 0003,South Africa.Tel: +27-12-429-4201------------*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20180220/dff53a2e/attachment.html>