<div dir="ltr"><div>If you have access to Intel support, try the latest update, v.16.0.4. If you do not have access, or if it doesn't solve the problem, you have to figure out what is wrong in your data and where the error happens: typically there is a single routine that fails. Try to compile the problematic routine(s) without optimization first of all.<br></div><div><br></div><div>Paolo<br></div><div><br></div><div><br></div><br></div><br><div class="gmail_quote"><div dir="ltr">On Thu, Nov 8, 2018 at 4:56 AM Changpeng Lin <<a href="mailto:cplin.phys@gmail.com">cplin.phys@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr">Dear all,<div><br></div><div>Recently I compiled the latest qe v6.3 and found that pw.x worked well. But any program (e.g. ph.x, bands.x and projwfc.x) that need to read the wfcs generated by the scf calculation in pw.x would falied and report errors.</div><div><br></div><div>The error is:</div><div><div>forrtl: severe (24): end-of-file during read, unit 99, file /THL7/home/xlzhou/WORKSPACE/cplin/Bi2O2Se/band_soc/./tmp/Bi2O2Se.save/wfc1.dat</div><div>Image       PC        Routine      Line    Source       </div><div>projwfc.x     0000000000B7CC73 Unknown        Unknown Unknown</div><div>projwfc.x     0000000000BAC6C4 Unknown        Unknown Unknown</div><div>projwfc.x     0000000000814AAE Unknown        Unknown Unknown</div><div>projwfc.x     00000000005F944A Unknown        Unknown Unknown</div><div>projwfc.x     00000000004802E7 Unknown        Unknown Unknown</div><div>projwfc.x     0000000000408D7B Unknown        Unknown Unknown</div><div>projwfc.x     000000000040885E Unknown        Unknown Unknown</div><div>libc.so.6     00002B905B111B15 Unknown        Unknown Unknown</div><div>projwfc.x     0000000000408769 Unknown        Unknown Unknown</div></div><div><br></div><div>and no crash file is generated. In the *.out file, it stops at:</div><div><div>   Reading data from directory:</div><div>   ./tmp/Bi2O2Se.save/</div><div><br></div><div>   IMPORTANT: XC functional enforced from input :</div><div>   Exchange-correlation   = PBESOL ( 1 4 10 8 0 0)</div><div>   Any further DFT definition will be discarded</div><div>   Please, verify this is what you really want</div><div><br></div><div> </div><div>   G-vector sticks info</div><div>   --------------------</div><div>   sticks:  dense smooth   PW   G-vecs:  dense  smooth   PW</div><div>   Sum    1361  1361  385        118955  118955  18197</div><div> </div></div><div>I guess it is due to the compilation problem because if I used the qe that was compiled by the supercomputer center and it can read my wfc files and performs calculations.</div><div><br></div><div>For the compilation, I used intel impi, icc and ifort version 16.0.3 to compile the qe v6.3. I configure it as:</div><div><span lang="EN-US" style="font-size:12pt;font-family:"Times New Roman",serif">./configure
CC=icc CXX=icpc F90=ifort F77=ifort MPIF90=mpiifort BLAS_LIBS="-lmkl_intel_lp64
-lmkl_sequential -lmkl_core" SCALAPACK_LIBS="-lmkl_scalapack_lp64
-lmkl_blacs_intelmpi_lp64" FFT_LIBS="-lmkl_intel_lp64
-lmkl_sequential -lmkl_core"</span> </div><div><br></div><div>Then make all.</div><div><br></div><div>Thanks,</div><div>Changpeng Lin</div><div>Tsinghua University  <br></div></div></div></div></div>
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