<div dir="ltr">Dear Geoffrey,<br><br>you write that you compiled libint v1.1.5, but CP2K is only validated for libint v1.1.4.<br><br>Matthias<br><br>On Thursday, 24 July 2014 16:19:29 UTC+2, Geoffrey Wood wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div>Hi Marco,</div><div> </div><div>I haven't had much success with this. I have compiled everything from scratch including gcc (v 4.8.3) lapack (v 3.1.4) atlas (v 3.10.1) scalapack (installer v 1.0.2) libint (v 1.1.5) libxc (both v 2.1.0 and v 2.2.0). </div><div> </div><div><a href="javascript:" target="_blank" gdf-obfuscated-mailto="PWpO_7IzcAUJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">CP2K</a> (SVN 14141) compiles and links but I get a warning at the end saying: </div><div> </div><div><font color="#000000" face="Times New Roman" size="3">
</font><font size="3"><font color="#000000"><font face="Calibri"><p class="MsoNormal" style="margin:0in 0in 0pt"><br>/usr/bin/ld: Warning: size of symbol `build_deriv1_eri' changed from 10368 in /home/woodg07/work/software/<wbr>cp2k_trunk/cp2k/lib/Linux-x86-<wbr>64-gfortran/popt/libcp2k.a(<wbr>hfx_libint_wrapper.o) to 2048 in /home/woodg07/work/software//<wbr>libintBuild/lib/libderiv.a(<wbr>init_libderiv.o)<br>/usr/bin/ld: Warning: size of symbol `build_eri' changed from 19208 in /home/woodg07/work/software/<wbr>cp2k_trunk/cp2k/lib/Linux-x86-<wbr>64-gfortran/popt/libcp2k.a(<wbr>hfx_libint_wrapper.o) to 5000 in /home/woodg07/work/software//<wbr>libintBuild/lib/libint.a(init_<wbr>libint.o)<br>/usr/bin/ld: Warning: size of symbol `build_deriv1_eri' changed from 10368 in /home/woodg07/work/software/<wbr>cp2k_trunk/cp2k/lib/Linux-x86-<wbr>64-gfortran/popt/libcp2k.a(<wbr>hfx_libint_wrapper.o) to 2048 in /home/woodg07/work/software//<wbr>libintBuild/lib/libderiv.a(<wbr>init_libderiv.o)<br>/usr/bin/ld: Warning: size of symbol `build_eri' changed from 19208 in /home/woodg07/work/software/<wbr>cp2k_trunk/cp2k/lib/Linux-x86-<wbr>64-gfortran/popt/libcp2k.a(<wbr>hfx_libint_wrapper.o) to 5000 in /home/woodg07/work/software//<wbr>libintBuild/lib/libint.a(init_<wbr>libint.o)</p><p class="MsoNormal" style="margin:0in 0in 0pt"> </p><p class="MsoNormal" style="margin:0in 0in 0pt"><br> </p><p class="MsoNormal" style="margin:0in 0in 0pt">If I run the tests for libxc (i.e. B3LYP and PBE0) these fail at the initial SCF iteration giving the error:</p><p class="MsoNormal" style="margin:0in 0in 0pt"> </p><p class="MsoNormal" style="margin:0in 0in 0pt">Program received signal SIGSEGV: Segmentation fault - invalid memory reference.</p><p class="MsoNormal" style="margin:0in 0in 0pt">Backtrace for this error:</p><p class="MsoNormal" style="margin:0in 0in 0pt">Program received signal SIGSEGV: Segmentation fault - invalid memory reference.</p><p class="MsoNormal" style="margin:0in 0in 0pt">Backtrace for this error:</p><p class="MsoNormal" style="margin:0in 0in 0pt">Program received signal SIGSEGV: Segmentation fault - invalid memory reference.</p><p class="MsoNormal" style="margin:0in 0in 0pt">Backtrace for this error:</p><p class="MsoNormal" style="margin:0in 0in 0pt">Program received signal SIGSEGV: Segmentation fault - invalid memory reference.</p><p class="MsoNormal" style="margin:0in 0in 0pt">Backtrace for this error:<br>#0 0x2BD271D in _gfortran_backtrace at backtrace.c:258<br>#1 0x2BAF3E0 in _gfortrani_backtrace_handler at compile_options.c:129<br>#2 0x3C7BA3291F<br>#3 0x0<br>#0 0x2BD271D in _gfortran_backtrace at backtrace.c:258<br>#1 0x2BAF3E0 in _gfortrani_backtrace_handler at compile_options.c:129<br>#2 0x3C7BA3291F<br>#3 0x0<br></p><p class="MsoNormal" style="margin:0in 0in 0pt">However if I just run a standard BLYP calculation then there are no problems and the job completes.</p></font></font></font><font color="#000000" face="Times New Roman" size="3">
</font></div><div><br>On Monday, July 21, 2014 7:13:48 PM UTC-4, Geoffrey Wood wrote:</div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;padding-left:1ex;border-left-color:rgb(204,204,204);border-left-width:1px;border-left-style:solid"><div dir="ltr">Thanks Marco,<div><br></div><div>I'll compile, test and give you my feedback.</div><div><br></div><div>Geoff.</div><div><br></div><div><br><br>On Monday, July 21, 2014 11:32:58 AM UTC-4, Marco wrote:<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;padding-left:1ex;border-left-color:rgb(204,204,204);border-left-width:1px;border-left-style:solid"><div dir="ltr">Hi Geoffrey,<br><br>The libxc v2.1 and v2.2 were added to the SVN version of cp2k (<a href="https://groups.google.com/forum/#!searchin/cp2k/Marco/cp2k/kyPFdrTV4uc/-skBy_pEMYUJ" target="_blank" onmousedown="this.href='https://groups.google.com/forum/#!searchin/cp2k/Marco/cp2k/kyPFdrTV4uc/-skBy_pEMYUJ';return true;" onclick="this.href='https://groups.google.com/forum/#!searchin/cp2k/Marco/cp2k/kyPFdrTV4uc/-skBy_pEMYUJ';return true;">https://groups.google.com/<wbr>forum/#!searchin/cp2k/Marco/<wbr>cp2k/kyPFdrTV4uc/-skBy_pEMYUJ</a>)<wbr>. The xc_libxc.F
was updated. Using the latest libxc versions may help. In my previous post regarding meta-GGA functionals, I may have made an incorrect statement. It may not be possible to perform cp2k calculations with meta-GGAs which require 2nd derivatives but single-point and geometry optimization calculations should run. Can you compile CP2K-2.5.1 with libxc version 2.1.0 and test your calculations again. The XC_MGGA_X_M06 and XC_MGGA_C_M06 components should be combined.<br><br>Best regards,<br>Marco<br><br>On Monday, July 21, 2014 9:16:39 AM UTC-4, Geoffrey Wood wrote:<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;padding-left:1ex;border-left-color:rgb(204,204,204);border-left-width:1px;border-left-style:solid"><div dir="ltr"><div> </div><div>I was wondering if this problem is resolvable or will be addressed in version 2.6? I can run Hybrid-GGA functionals (eg B3LYP and PBE0) using the libxc library but hybrid-meta-GGAs all fail at the SCF (i.e not a geometry optimization just a single-point). I've compiled CP2k version 2.5.1 svn:13632 and libxc version 2.01. I've tried to run M06 and BR89 both of with stop at the SCF initiation. However the TPSS functional, which doesn't have an HF section as given in the CP2K tests does run (i.e H2O-tpssx_libxc.inp). As a side question the libxc library contains both exchange and correlation parts of these functionals, i.e. XC_MGGA_X_M06 and XC_MGGA_C_M06 are these suppossd to be combined somehow?</div><div><br>Thanks</div><div> </div><div> </div><div><br>On Sunday, April 13, 2014 2:33:23 PM UTC-4, Jingyun Ye wrote:</div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;padding-left:1ex;border-left-color:rgb(204,204,204);border-left-width:1px;border-left-style:solid"><div dir="ltr">Hi, all<div><br></div><div>I am trying to use M06-2X functional in CP2K (PBE potential) to compare the binding energy of CO2 with Gaussian results( also use M06-2X functional, same basis sets). </div><div><br></div><div>But the calculation stops at the SCF every time with the following information. But if I change the functional M06-2X to PBE, the job runs well. </div><div><br></div><div>Anyone know what's the problem? Any suggestion will be help. </div><div>Thanks very much.</div><div><br></div><div> </div><div><div> SCF WAVEFUNCTION OPTIMIZATION</div><div><br></div><div> ------------------------------<wbr>----- OT ------------------------------<wbr>---------</div><div><br></div><div> Allowing for rotations: F</div><div> Optimizing orbital energies: F</div><div> Minimizer : CG : conjugate gradient</div><div> Preconditioner : FULL_ALL : diagonalization, state selective</div><div> Precond_solver : DEFAULT</div><div> Line search : 2PNT : 2 energies, one gradient</div><div> stepsize : 0.15000000</div><div> energy_gap : 0.00100000</div><div><br></div><div> eps_taylor : 0.10000E-15</div><div> max_taylor : 4</div><div><br></div><div> mixed_precision : F</div><div><br></div><div> ------------------------------<wbr>----- OT ------------------------------<wbr>---------</div><div><br></div><div> Step Update method Time Convergence Total energy Change</div><div> ------------------------------<wbr>------------------------------<wbr>------------------</div><div><br></div><div> Trace(PS): 209.9999999999</div><div> Electronic density on regular grids: NaN NaN</div><div> Core density on regular grids: 210.0000000000 0.0000000000</div><div> Total charge density on r-space grids: NaN</div><div> Total charge density g-space grids: NaN</div></div><div><br></div></div></blockquote></div></blockquote></div></blockquote></div></div></blockquote></blockquote></div>