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

[Hari Paudyal]

Hello Pietro and Paolo,

Yes, it worked fine. Thank you for your quick response.

Thanks,
Hari Paudyal
SUNY-Binghamton

On Fri, Mar 22, 2019 at 12:16 PM Pietro Davide Delugas <pdelugas at sissa.it>
wrote:

> Hello
> could you try the attached  patch  ?
>
> copy the file in the q-e topdir and type
>
> patch -p1 --merge < patch_old_intel
>
> in case you wanted to undo the patch
>
> patch -R -p1 --merge < patch_old_intel
>
> please let me know  if it works
> regards  Pietro
>
> On 03/22/2019 04:56 PM, Paolo Giannozzi wrote:
>
> 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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>> users at lists.quantum-espresso.org
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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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