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

[Paolo Giannozzi]

Some versions of the intel compiler miscompile the recently modified XML
code. A patch will be released soon. Your make.inc is perfectly fine

Paolo


On Fri, Mar 22, 2019 at 4:42 PM Hari Paudyal <hpaudya1 at binghamton.edu>
wrote:

> 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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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