<div dir="ltr">Dear <span class="" id=":zk.1" tabindex="-1" role="menuitem" aria-haspopup="true" style="">Fabrizio</span>,<div><br></div><div>I tried several things. </div><div><br></div><div>1. Installed qe6.2 + <span class="" id=":zk.2" tabindex="-1" role="menuitem" aria-haspopup="true" style="">libxc</span>.5.1.5 successfully, </div><div>(the libxc.5.1.5 (intel) was compiled by our HPC team, I still did not get how they installed it. )</div><div>I used </div><div>module load gcc/4.8<br>module load intel-compiler/2017.4.196<br>module load scalapack/2.0.2-intel<br>module load libxc/5.1.5-intel<br></div><div><br></div><div>this version runs pw.x for "scf", "nscf", "bands", ok with the new "mTASK" functional.</div><div>however, bands.x can not recognize "mTASK", it reports error "</div><div> Reading data from directory:</div> ./silicon.save/<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine set_dft_from_name (1):<br> NO SHORTNAME: unrecognized dft<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br><div>"</div><div><br></div><div>2. I installed libxc.5.1.5 (intel) myself. I can only install it correctly (still get some warnings) by using the patch 464.diff for the file <a href="http://configure.ac">configure.ac</a> . Then I installed qe6.7 as you suggested with ifort and icc. in this way, I seems compiled qe6.7+libxc.5.1.5 in intel compiler correctly,got those .x files in the bin. However, when I use this version, pw.x for "scf" runs correctly (with the mTASK functional), but failed for "nscf", errors are: </div><div><br></div><div>forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>Image PC Routine Line Source <br>pw.x 000000000187559D Unknown Unknown Unknown<br>libpthread-2.17.s 00002AAAB2A13630 Unknown Unknown Unknown<br>libiomp5.so 00002AAAB274D780 Unknown Unknown Unknown<br>libiomp5.so 00002AAAB275006C Unknown Unknown Unknown<br>pw.x 00000000018B70F4 Unknown Unknown Unknown<br>pw.x 0000000000E783DB Unknown Unknown Unknown<br>pw.x 0000000000E224FE Unknown Unknown Unknown<br>pw.x 0000000000E94296 Unknown Unknown Unknown<br>pw.x 0000000000E81C28 Unknown Unknown Unknown<br>pw.x 0000000000E243B0 Unknown Unknown Unknown<br>pw.x 0000000000E23D31 Unknown Unknown Unknown<br>pw.x 000000000096E723 qexsd_module_mp_q 288 qexsd.f90<br>pw.x 00000000005936F5 read_conf_from_fi 48 read_conf_from_file.f90<br>pw.x 00000000004D250C iosys_ 1495 input.f90<br>pw.x 00000000005BC5D3 run_pwscf_ 93 run_pwscf.f90<br>pw.x 0000000000409520 MAIN__ 106 pwscf.f90<br>pw.x 000000000040935E Unknown Unknown Unknown<br><a href="http://libc-2.17.so">libc-2.17.so</a> 00002AAAB2C42555 __libc_start_main Unknown Unknown<br>pw.x 0000000000409269 Unknown Unknown Unknown<br></div><div><br></div><div><br></div><div><br></div><div>Please help me with the 2 issues. </div><div><br></div><div><br></div><div>Best,</div><div><br></div><div>Hong</div><div><br></div><div><br></div><div> </div><div> </div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Jul 19, 2021 at 2:21 PM <a href="mailto:tanghong992@outlook.com">tanghong992@outlook.com</a> <<a href="mailto:tanghong992@gmail.com">tanghong992@gmail.com</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 lang="EN-US" style="overflow-wrap: break-word;"><div class="gmail-m_-5250438926578586881WordSection1"><pre style="background:white"><span style="color:black">Dear </span><span style="font-size:10.5pt;font-family:Courier;color:black">Fabrizio,</span><u></u><u></u></pre><p class="MsoNormal"><u></u> <u></u></p><p class="MsoNormal">Thank you very much, I will try and let you know.</p><p class="MsoNormal"><u></u> <u></u></p><p class="MsoNormal">Best,</p><p class="MsoNormal">Hong</p><p class="MsoNormal"><u></u> <u></u></p><p class="MsoNormal"><u></u> <u></u></p><p class="MsoNormal">Sent from <a href="https://go.microsoft.com/fwlink/?LinkId=550986" target="_blank">Mail</a> for Windows 10</p><p class="MsoNormal"><u></u> <u></u></p><div style="border-right:none;border-bottom:none;border-left:none;border-top:1pt solid rgb(225,225,225);padding:3pt 0in 0in"><p class="MsoNormal" style="border:none;padding:0in"><b>From: </b><a href="mailto:ferrariruffino.fz@gmail.com" target="_blank">Fabrizio Ferrari</a><br><b>Sent: </b>Monday, July 19, 2021 2:18 PM<br><b>To: </b><a href="mailto:tanghong992@gmail.com" target="_blank">tanghong992@outlook.com</a><br><b>Cc: </b><a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br><b>Subject: </b>Re: [QE-users] Install QE 6.4.1 or QE 6.6 with Libxc.5.1.5 errors</p></div><p class="MsoNormal"><u></u> <u></u></p><div><div><p class="MsoNormal">I am pretty sure it is a problem of mismatch between QE and Libxc compilers, but I should know the compilation details of Libxc. If you want to recompile Libxc you should follow the instructions here:</p></div><div><p class="MsoNormal"><a href="https://www.tddft.org/programs/libxc/installation/" target="_blank">https://www.tddft.org/programs/libxc/installation/</a></p></div><div><p class="MsoNormal">after loading the same compilers you have chosen for QE. Then recompile QE.</p></div></div><p class="MsoNormal"><u></u> <u></u></p><div><div><p class="MsoNormal">On Mon, Jul 19, 2021 at 8:13 PM <a href="mailto:tanghong992@outlook.com" target="_blank">tanghong992@outlook.com</a> <<a href="mailto:tanghong992@gmail.com" target="_blank">tanghong992@gmail.com</a>> wrote:<u></u><u></u></p></div><blockquote style="border-top:none;border-right:none;border-bottom:none;border-left:1pt solid rgb(204,204,204);padding:0in 0in 0in 6pt;margin-left:4.8pt;margin-right:0in"><div><div><pre style="background:white"><span style="color:black">Dear </span><span style="font-size:10.5pt;font-family:Courier;color:black">Fabrizio,</span></pre><p class="MsoNormal"> </p><p class="MsoNormal">Do you think this is because libxc.5.1.5 was not compiled with intel compiler? I can check with our HPC team. </p><p class="MsoNormal">Please give me the advice how I should compile libxc.5.1.5? </p><p class="MsoNormal"> </p><p class="MsoNormal">Best,</p><p class="MsoNormal">Hong</p><p class="MsoNormal"> </p><p class="MsoNormal"> </p><p class="MsoNormal"> </p><p class="MsoNormal">Sent from <a href="https://go.microsoft.com/fwlink/?LinkId=550986" target="_blank">Mail</a> for Windows 10</p><p class="MsoNormal"> </p><div style="border-right:none currentcolor;border-bottom:none currentcolor;border-left:none currentcolor;border-top:1pt solid currentcolor;padding:3pt 0in 0in"><p class="MsoNormal"><b>From: </b><a href="mailto:tanghong992@gmail.com" target="_blank">tanghong992@outlook.com</a><br><b>Sent: </b>Monday, July 19, 2021 2:04 PM<br><b>To: </b><a href="mailto:ferrariruffino.fz@gmail.com" target="_blank">Fabrizio Ferrari</a><br><b>Subject: </b>RE: [QE-users] Install QE 6.4.1 or QE 6.6 with Libxc.5.1.5 errors</p></div><p class="MsoNormal"> </p><p class="MsoNormal">I don know how libxc.5.1.5 was compiled. It was done by our Temple HPC team. But I saw is was libxc/5.1.5-intel. It should be compiled with intel compiler.</p><p class="MsoNormal"> </p><p class="MsoNormal">Best,</p><p class="MsoNormal">Hong</p><p class="MsoNormal"> </p><p class="MsoNormal"> </p><p class="MsoNormal">Sent from <a href="https://go.microsoft.com/fwlink/?LinkId=550986" target="_blank">Mail</a> for Windows 10</p><p class="MsoNormal"> </p><div style="border-right:none currentcolor;border-bottom:none currentcolor;border-left:none currentcolor;border-top:1pt solid currentcolor;padding:3pt 0in 0in"><p class="MsoNormal"><b>From: </b><a href="mailto:ferrariruffino.fz@gmail.com" target="_blank">Fabrizio Ferrari</a><br><b>Sent: </b>Monday, July 19, 2021 2:01 PM<br><b>To: </b><a href="mailto:tanghong992@gmail.com" target="_blank">tanghong992@gmail.com</a><br><b>Subject: </b>Re: [QE-users] Install QE 6.4.1 or QE 6.6 with Libxc.5.1.5 errors</p></div><p class="MsoNormal"> </p><div><p class="MsoNormal">Sorry, I see now from make.inc that you used ifort+icc. Did you compile libxc the same way?</p></div><p class="MsoNormal"> </p><div><div><p class="MsoNormal">On Mon, Jul 19, 2021 at 7:59 PM Fabrizio Ferrari <<a href="mailto:ferrariruffino.fz@gmail.com" target="_blank">ferrariruffino.fz@gmail.com</a>> wrote:<u></u><u></u></p></div><blockquote style="border-top:none currentcolor;border-right:none currentcolor;border-bottom:none currentcolor;border-left:1pt solid rgb(204,204,204);padding:0in 0in 0in 6pt;margin:5pt 0in 5pt 4.8pt"><div><div><p class="MsoNormal" style="margin-left:0.2in">Dear Hong,</p></div><div><p class="MsoNormal" style="margin-left:0.2in">which compiler did you use to compile QE6.7? And which one for Libxc?</p></div></div><p class="MsoNormal" style="margin-left:0.2in"> </p><div><div><p class="MsoNormal" style="margin-left:0.2in">On Mon, Jul 19, 2021 at 7:53 PM <a href="mailto:tanghong992@outlook.com" target="_blank">tanghong992@outlook.com</a> <<a href="mailto:tanghong992@gmail.com" target="_blank">tanghong992@gmail.com</a>> wrote:<u></u><u></u></p></div><blockquote style="border-top:none currentcolor;border-right:none currentcolor;border-bottom:none currentcolor;border-left:1pt solid rgb(204,204,204);padding:0in 0in 0in 6pt;margin:5pt 0in 5pt 4.8pt"><div><div><div><pre style="background:white"><span style="color:black">Dear </span><span style="font-size:10.5pt;font-family:Courier;color:black">Fabrizio,</span><u></u><u></u></pre><pre style="background:white"><span style="font-size:10.5pt;font-family:Courier;color:black"> </span><u></u><u></u></pre><pre style="background:white"><span style="font-size:10.5pt;font-family:Courier;color:black">Thank you so much for helping me. </span><u></u><u></u></pre><pre style="background:white"><span style="font-size:10.5pt;font-family:Courier;color:black">Actually, before your this email, I tried to do qe.6.7.+libxc.5.1.5. I think I did what you said. I still got errors. My doing is:</span></pre><div><p class="MsoNormal" style="margin-left:0.4in">1<span style="color:black">. I followed your advices for other people in the email lists</span></p><p class="MsoNormal" style="margin-left:0.4in"><span style="font-size:10.5pt;font-family:Courier;color:black"> </span><span style="color:black">1-configure without any libxc flag;</span></p><p class="MsoNormal" style="margin-left:0.4in"><span style="color:black"> 2-go to the make.inc file in the main folder and add the various flags to </span></p><p class="MsoNormal" style="margin-left:0.4in"><span style="color:black"> DFLAGS, IFLAGS and LD_LIBS by following the comments inside; </span></p><p class="MsoNormal" style="margin-left:0.4in"><span style="color:black"> 3-compile as usual.</span></p><p class="MsoNormal" style="margin-left:0.4in"><span style="color:black"> I found there is “LIBXC_LIBS” in the make.inc file. I also tried to add libxc lib to this one, instead of “LD_LIBS”, however, they all gave the same errors. </span></p><p class="MsoNormal" style="margin-left:0.4in"><span style="color:black"> Please see the attached “make.inc” file. </span></p><p class="MsoNormal" style="margin-left:0.4in"><span style="color:black"> </span><u></u><u></u></p></div><pre style="background:white"><span style="font-size:10.5pt;font-family:Courier;color:black">2. after “make all”, I go the following errores:</span><u></u><u></u></pre><pre style="background:white"><span style="font-size:10.5pt;font-family:Courier;color:black"> pwscf.o libpw.a ../../Modules/libqemod.a .././KS_Solvers/libks_solvers.a ../../upflib/libupf.a ../../FFTXlib/libqefft.a ../../LAXlib/libqela.a ../../UtilXlib/libutil.a ../../dft-d3/libdftd3qe.a /home/hongtang/QE67_libxc/qe-6.7//clib/clib.a /home/hongtang/QE67_libxc/qe-6.7//LIBBEEF/libbeef.a -L/gpfs/opt/libs/libxc-5.1.5-intel/lib -lxcf03 -lxc -lscalapack -L/home/hongtang/QE67_libxc/qe-6.7//FoX/lib -lFoX_dom -lFoX_sax -lFoX_wxml -lFoX_common -lFoX_utils -lFoX_fsys -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core </span><u></u><u></u></pre><pre style="background:white"><span style="font-size:10.5pt;font-family:Courier;color:black">/gpfs/opt/libs/libxc-5.1.5-intel/lib/libxcf03.a(libxcf03.o): In function `xc_f03_lib_m_mp_xc_f03_functional_get_name_':</span><u></u><u></u></pre><pre style="background:white"><span style="font-size:10.5pt;font-family:Courier;color:black">libxcf03.f90:(.text+0xd3b): undefined reference to `libxc_free'</span><u></u><u></u></pre><pre style="background:white"><span style="font-size:10.5pt;font-family:Courier;color:black">/gpfs/opt/libs/libxc-5.1.5-intel/lib/libxc.a(func_info.o):(.eh_frame+0x11): undefined reference to `__gxx_personality_v0'</span><u></u><u></u></pre><pre style="background:white"><span style="font-size:10.5pt;font-family:Courier;color:black">/gpfs/opt/libs/libxc-5.1.5-intel/lib/libxc.a(functionals.o):(.eh_frame+0x11): undefined reference to `__gxx_personality_v0'</span><u></u><u></u></pre><pre style="background:white"><span style="font-size:10.5pt;font-family:Courier;color:black">/gpfs/opt/libs/libxc-5.1.5-intel/lib/libxc.a(hybrids.o):(.eh_frame+0x11): undefined reference to `__gxx_personality_v0'</span><u></u><u></u></pre><pre style="background:white"><span style="font-size:10.5pt;font-family:Courier;color:black">/gpfs/opt/libs/libxc-5.1.5-intel/lib/libxc.a(version.o):(.eh_frame+0x11): undefined reference to `__gxx_personality_v0'</span><u></u><u></u></pre><pre style="background:white"><span style="font-size:10.5pt;font-family:Courier;color:black">/gpfs/opt/libs/libxc-5.1.5-intel/lib/libxc.a(func_reference.o):(.eh_frame+0x11): undefined reference to `__gxx_personality_v0'</span><u></u><u></u></pre><pre style="background:white"><span style="font-size:10.5pt;font-family:Courier;color:black">/gpfs/opt/libs/libxc-5.1.5-intel/lib/libxc.a(lda.o):(.eh_frame+0x11): more undefined references to `__gxx_personality_v0' follow</span><u></u><u></u></pre><pre style="background:white"><span style="font-size:10.5pt;font-family:Courier;color:black">make[2]: *** [pw.x] Error 1</span><u></u><u></u></pre><pre style="background:white"><span style="font-size:10.5pt;font-family:Courier;color:black">make[2]: Leaving directory `/home/hongtang/QE67_libxc/qe-6.7/PW/src'</span><u></u><u></u></pre><pre style="background:white"><span style="font-size:10.5pt;font-family:Courier;color:black">make[1]: *** [pw] Error 1</span><u></u><u></u></pre><pre style="background:white"><span style="font-size:10.5pt;font-family:Courier;color:black">make[1]: Leaving directory `/home/hongtang/QE67_libxc/qe-6.7/PW'</span><u></u><u></u></pre><pre style="background:white"><span style="font-size:10.5pt;font-family:Courier;color:black">make: *** [pw] Error 1</span><u></u><u></u></pre><pre style="background:white"><span style="font-size:10.5pt;font-family:Courier;color:black"> </span><u></u><u></u></pre><pre style="background:white"><span style="font-size:10.5pt;font-family:Courier;color:black"> </span><u></u><u></u></pre><pre style="background:white"><span style="font-size:10.5pt;font-family:Courier;color:black"> </span><u></u><u></u></pre><pre style="background:white"><span style="font-size:10.5pt;font-family:Courier;color:black">Please help.</span><u></u><u></u></pre><pre style="background:white"><span style="font-size:10.5pt;font-family:Courier;color:black"> </span><u></u><u></u></pre><pre style="background:white"><span style="font-size:10.5pt;font-family:Courier;color:black">Best,</span><u></u><u></u></pre><pre style="background:white"><span style="font-size:10.5pt;font-family:Courier;color:black">Hong</span><u></u><u></u></pre><pre style="background:white"><span style="font-size:10.5pt;font-family:Courier;color:black"> </span></pre></div><p class="MsoNormal" style="margin-left:0.4in"> </p><p class="MsoNormal" style="margin-left:0.4in"> </p><p class="MsoNormal" style="margin-left:0.4in"> </p><p class="MsoNormal" style="margin-left:0.4in"> </p><p class="MsoNormal" style="margin-left:0.4in">Sent from <a href="https://go.microsoft.com/fwlink/?LinkId=550986" target="_blank">Mail</a> for Windows 10</p></div></div></blockquote></div></blockquote></div><p class="MsoNormal" style="margin-left:9.6pt"> </p><p class="MsoNormal"> </p></div></div></blockquote></div><p class="MsoNormal" style="margin-left:4.8pt"> </p><p class="MsoNormal"><u></u> <u></u></p></div></div>
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