<div dir="ltr"><div>On Thu, Nov 8, 2018 at 4:27 PM Changpeng Lin <<a href="mailto:cplin.phys@gmail.com">cplin.phys@gmail.com</a>> wrote:</div><div><br></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<div style="font-family:Helvetica,Helvetica,微软雅黑,宋体"></div><div><font face="Helvetica, Helvetica, 微软雅黑, 宋体">DFLAGS = -D__DFTI -D__MPI -D__SCALAPACK -D__FFTW</font></div></div></div></div></blockquote><div><br></div><div>I am surprised it works: -D__DFTI and -D__FFTW are mutually exclusive</div><div><br></div><div>Paolo<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div style="font-family:Helvetica,Helvetica,微软雅黑,宋体;line-height:1.6"><div style="line-height:1.6"><div><div><div><br></div><div><font face="Helvetica, Helvetica, 微软雅黑, 宋体">LDFLAGS = -shared-intel</font></div><div><br></div><div><font face="Helvetica, Helvetica, 微软雅黑, 宋体">FFT_LIBS = -L/THL6/software/intel/compilers_and_libraries_2016.3.210/linux/mkl/interfaces/fftw3xf -lfftw3xf_intel</font></div></div><div><font face="Helvetica, Helvetica, 微软雅黑, 宋体"><br></font></div><div><font face="Helvetica, Helvetica, 微软雅黑, 宋体">Then it works.</font></div><div><font face="Helvetica, Helvetica, 微软雅黑, 宋体"><br></font></div><div><font face="Helvetica, Helvetica, 微软雅黑, 宋体">Changpeng</font></div><div style="font-family:Helvetica,Helvetica,微软雅黑,宋体"><br></div>
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<div style="font-size:12px;line-height:1.6;word-break:break-all;margin-left:10px;margin-right:10px">On <span class="m_-47637694342318581mail-date">11/8/2018 16:57</span>，<a class="m_-47637694342318581mail-to" style="text-decoration:none;color:#2a83f2" href="mailto:p.giannozzi@gmail.com" target="_blank">Paolo Giannozzi<p.giannozzi@gmail.com></a> wrote： </div>
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<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" target="_blank">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 style="font-size:12pt;font-family:"Times New Roman",serif" lang="EN-US">./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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