<div dir="ltr"><div>Some versions of the intel compiler miscompile the recently modified XML code. A patch will be released soon. Your make.inc is perfectly fine</div><div> </div><div>Paolo<br></div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Mar 22, 2019 at 4:42 PM Hari Paudyal <<a href="mailto:hpaudya1@binghamton.edu">hpaudya1@binghamton.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr">Dear experts,<div><br></div><div>After the successful installation of qe-v6.4, pw.x gives segmentation fault after when it prints the first few lines as;</div><div><br></div><div><div> Parallel version (MPI), running on 1 processors</div><div><br></div><div> MPI processes distributed on 1 nodes</div><div> Waiting for input...</div><div> Reading input from standard input</div><div><br></div><div> Current dimensions of program PWSCF are:</div><div> Max number of different atomic species (ntypx) = 10</div><div> Max number of k-points (npk) = 40000</div><div> Max angular momentum in pseudopotentials (lmaxx) = 3</div><div>forrtl: severe (174): SIGSEGV, segmentation fault occurred</div></div><div><br></div><div>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.</div><div><br></div><div>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;</div><div><br></div><div># TOPDIR = /home/hari/qe-6.3<br></div><div>DFLAGS = -D__FFTW -D__MPI </div><div><div>LIBS = $(CUDA_LIBS) $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FOX_LIB) $(FFT_LIBS) $(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(HDF5_LIB) $(LD_LIBS)</div></div><div># Install directory - not currently used <br></div><div><br></div><div># TOPDIR = /home/hari/qe-6.4<br></div><div>DFLAGS = -D__DFTI -D__MPI <br></div><div><div>LIBXC_LIBS =</div><div>QELIBS = $(CUDA_LIBS) $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FOX_LIB) $(FFT_LIBS) $(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(HDF5_LIB) $(LIBXC_LIBS) $(LD_LIBS)</div></div><div># Install directory - "make install" copies *.x executables there<br></div><div><br></div><div>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?</div><div><br></div><div>I will be happy to see any comments/suggestions from experts.</div><div><br></div><div>Thank you,</div><div>Hari Paudyal</div><div>SUNY-Binghamton</div><div><br></div><div><br></div></div></div></div></div></div></div></div></div></div></div></div></div></div>
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