[QE-users] pw.x prints the first few lines and segmentation fault

[Hari Paudyal]

Dear experts,

After the successful installation of qe-v6.4, pw.x gives segmentation fault
after when it prints the first few lines as;

     Parallel version (MPI), running on     1 processors

     MPI processes distributed on     1 nodes
     Waiting for input...
     Reading input from standard input

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3
forrtl: severe (174): SIGSEGV, segmentation fault occurred

I had no problem compiling/running all the previous versions (even some of
the development versions I have installed on 15Oct2018, 20Jan2019). Since I
am not an expert, I do not know what has been changed in the process of
installation in this new released version v6.4, but I am pretty sure that
nothing has been changed in my cluster regarding compilers/libraries. For
info, I am using intel/composer_xe_2013.1.117.

Further, If I look more carefully to the make.inc files generated after
./configure between qe-v6.3 and qe-v6.4, I found the following differences;

# TOPDIR = /home/hari/qe-6.3
DFLAGS         =  -D__FFTW -D__MPI
LIBS           = $(CUDA_LIBS) $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FOX_LIB)
$(FFT_LIBS) $(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(HDF5_LIB) $(LD_LIBS)
# Install directory - not currently used

# TOPDIR = /home/hari/qe-6.4
DFLAGS         =  -D__DFTI -D__MPI
LIBXC_LIBS     =
QELIBS         = $(CUDA_LIBS) $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FOX_LIB)
$(FFT_LIBS) $(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(HDF5_LIB) $(LIBXC_LIBS)
$(LD_LIBS)
# Install directory - "make install" copies *.x executables there

If I have understood correctly, the problem is due to the MPI library.
Also, the pw_user_guide says "MPI libraries need to be properly configured"
(pw_user_guide-v6.4_page_20). But, why the previous versions work fine and
the problem occurred only on this new released version v6.4? How this can
be solved?

I will be happy to see any comments/suggestions from experts.

Thank you,
Hari Paudyal
SUNY-Binghamton
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