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 <[email protected]> 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 > > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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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