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--></style></head><body lang=EN-US link=blue vlink="#954F72" style='word-wrap:break-word'><div class=WordSection1><pre style='background:white'><span style='color:black'>Dear </span><span style='font-size:10.5pt;font-family:Courier;color:black'>Fabrizio,</span><o:p></o:p></pre><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Thank you very much, I will try and let you know.</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Best,</p><p class=MsoNormal>Hong</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Sent from <a href="https://go.microsoft.com/fwlink/?LinkId=550986">Mail</a> for Windows 10</p><p class=MsoNormal><o:p> </o:p></p><div style='mso-element:para-border-div;border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0in 0in 0in'><p class=MsoNormal style='border:none;padding:0in'><b>From: </b><a href="mailto:ferrariruffino.fz@gmail.com">Fabrizio Ferrari</a><br><b>Sent: </b>Monday, July 19, 2021 2:18 PM<br><b>To: </b><a href="mailto:tanghong992@gmail.com">tanghong992@outlook.com</a><br><b>Cc: </b><a href="mailto:users@lists.quantum-espresso.org">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><o:p> </o:p></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/">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><o:p> </o:p></p><div><div><p class=MsoNormal>On Mon, Jul 19, 2021 at 8:13 PM <a href="mailto:tanghong992@outlook.com">tanghong992@outlook.com</a> <<a href="mailto:tanghong992@gmail.com">tanghong992@gmail.com</a>> wrote:<o:p></o:p></p></div><blockquote style='border:none;border-left:solid #CCCCCC 1.0pt;padding:0in 0in 0in 6.0pt;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 style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'> </p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>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 style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>Please give me the advice how I should compile libxc.5.1.5? </p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'> </p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>Best,</p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>Hong</p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'> </p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'> </p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'> </p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>Sent from <a href="https://go.microsoft.com/fwlink/?LinkId=550986" target="_blank">Mail</a> for Windows 10</p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'> </p><div style='border:none;border-top:solid windowtext 1.0pt;padding:3.0pt 0in 0in 0in;border-color:currentcolor currentcolor'><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><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 style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'> </p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>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 style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'> </p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>Best,</p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>Hong</p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'> </p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'> </p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>Sent from <a href="https://go.microsoft.com/fwlink/?LinkId=550986" target="_blank">Mail</a> for Windows 10</p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'> </p><div style='border:none;border-top:solid windowtext 1.0pt;padding:3.0pt 0in 0in 0in;border-color:currentcolor currentcolor'><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><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 style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'> </p><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>Sorry, I see now from make.inc that you used ifort+icc. Did you compile libxc the same way?</p></div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'> </p><div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>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:<o:p></o:p></p></div><blockquote style='border:none;border-left:solid windowtext 1.0pt;padding:0in 0in 0in 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0in;margin-bottom:5.0pt;border-color:currentcolor currentcolor currentcolor rgb(204,204,204)'><div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:.2in'>Dear Hong,</p></div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:.2in'>which compiler did you use to compile QE6.7? And which one for Libxc?</p></div></div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:.2in'> </p><div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:.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:<o:p></o:p></p></div><blockquote style='border:none;border-left:solid windowtext 1.0pt;padding:0in 0in 0in 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0in;margin-bottom:5.0pt;border-color:currentcolor currentcolor currentcolor rgb(204,204,204)'><div><div><div><pre style='background:white;background-attachment:scroll;background-position-x:0%;background-position-y:0%'><span style='color:black'>Dear </span><span style='font-size:10.5pt;font-family:Courier;color:black'>Fabrizio,</span><o:p></o:p></pre><pre style='background:white;background-attachment:scroll;background-position-x:0%;background-position-y:0%'><span style='font-size:10.5pt;font-family:Courier;color:black'> </span><o:p></o:p></pre><pre style='background:white;background-attachment:scroll;background-position-x:0%;background-position-y:0%'><span style='font-size:10.5pt;font-family:Courier;color:black'>Thank you so much for helping me. </span><o:p></o:p></pre><pre style='background:white;background-attachment:scroll;background-position-x:0%;background-position-y:0%'><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='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:.4in'>1<span style='color:black'>. I followed your advices for other people in the email lists</span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:.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='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:.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='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:.4in'><span style='color:black'> DFLAGS, IFLAGS and LD_LIBS by following the comments inside; </span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:.4in'><span style='color:black'> 3-compile as usual.</span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:.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='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:.4in'><span style='color:black'> Please see the attached “make.inc” file. </span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:.4in'><span style='color:black'> </span><o:p></o:p></p></div><pre style='background:white;background-attachment:scroll;background-position-x:0%;background-position-y:0%'><span style='font-size:10.5pt;font-family:Courier;color:black'>2. after “make all”, I go the following errores:</span><o:p></o:p></pre><pre style='background:white;background-attachment:scroll;background-position-x:0%;background-position-y:0%'><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><o:p></o:p></pre><pre style='background:white;background-attachment:scroll;background-position-x:0%;background-position-y:0%'><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><o:p></o:p></pre><pre style='background:white;background-attachment:scroll;background-position-x:0%;background-position-y:0%'><span style='font-size:10.5pt;font-family:Courier;color:black'>libxcf03.f90:(.text+0xd3b): undefined reference to `libxc_free'</span><o:p></o:p></pre><pre style='background:white;background-attachment:scroll;background-position-x:0%;background-position-y:0%'><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><o:p></o:p></pre><pre style='background:white;background-attachment:scroll;background-position-x:0%;background-position-y:0%'><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><o:p></o:p></pre><pre style='background:white;background-attachment:scroll;background-position-x:0%;background-position-y:0%'><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><o:p></o:p></pre><pre style='background:white;background-attachment:scroll;background-position-x:0%;background-position-y:0%'><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><o:p></o:p></pre><pre style='background:white;background-attachment:scroll;background-position-x:0%;background-position-y:0%'><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><o:p></o:p></pre><pre style='background:white;background-attachment:scroll;background-position-x:0%;background-position-y:0%'><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><o:p></o:p></pre><pre style='background:white;background-attachment:scroll;background-position-x:0%;background-position-y:0%'><span style='font-size:10.5pt;font-family:Courier;color:black'>make[2]: *** [pw.x] Error 1</span><o:p></o:p></pre><pre style='background:white;background-attachment:scroll;background-position-x:0%;background-position-y:0%'><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><o:p></o:p></pre><pre style='background:white;background-attachment:scroll;background-position-x:0%;background-position-y:0%'><span style='font-size:10.5pt;font-family:Courier;color:black'>make[1]: *** [pw] Error 1</span><o:p></o:p></pre><pre style='background:white;background-attachment:scroll;background-position-x:0%;background-position-y:0%'><span style='font-size:10.5pt;font-family:Courier;color:black'>make[1]: Leaving directory `/home/hongtang/QE67_libxc/qe-6.7/PW'</span><o:p></o:p></pre><pre style='background:white;background-attachment:scroll;background-position-x:0%;background-position-y:0%'><span style='font-size:10.5pt;font-family:Courier;color:black'>make: *** [pw] Error 1</span><o:p></o:p></pre><pre style='background:white;background-attachment:scroll;background-position-x:0%;background-position-y:0%'><span style='font-size:10.5pt;font-family:Courier;color:black'> </span><o:p></o:p></pre><pre style='background:white;background-attachment:scroll;background-position-x:0%;background-position-y:0%'><span style='font-size:10.5pt;font-family:Courier;color:black'> </span><o:p></o:p></pre><pre style='background:white;background-attachment:scroll;background-position-x:0%;background-position-y:0%'><span style='font-size:10.5pt;font-family:Courier;color:black'> </span><o:p></o:p></pre><pre style='background:white;background-attachment:scroll;background-position-x:0%;background-position-y:0%'><span style='font-size:10.5pt;font-family:Courier;color:black'>Please help.</span><o:p></o:p></pre><pre style='background:white;background-attachment:scroll;background-position-x:0%;background-position-y:0%'><span style='font-size:10.5pt;font-family:Courier;color:black'> </span><o:p></o:p></pre><pre style='background:white;background-attachment:scroll;background-position-x:0%;background-position-y:0%'><span style='font-size:10.5pt;font-family:Courier;color:black'>Best,</span><o:p></o:p></pre><pre style='background:white;background-attachment:scroll;background-position-x:0%;background-position-y:0%'><span style='font-size:10.5pt;font-family:Courier;color:black'>Hong</span><o:p></o:p></pre><pre style='background:white;background-attachment:scroll;background-position-x:0%;background-position-y:0%'><span style='font-size:10.5pt;font-family:Courier;color:black'> </span></pre></div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:.4in'> </p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:.4in'> </p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:.4in'> </p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:.4in'> </p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:.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='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:9.6pt'> </p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'> </p></div></div></blockquote></div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt'> </p><p class=MsoNormal><o:p> </o:p></p></div></body></html>