<div dir="ltr">Hi Jerry,<div>That's a good news. BTW, how many ranks and threads are you using? The regtests references are for 2 ranks + 2 threads, therefore you can expect some wrong values (with somehow reasonable differences) if you use a different number of ranks/threads.</div><div><br></div><div>Alfio<br><br>Il giorno giovedì 1 marzo 2018 13:05:53 UTC+1, Jerry Tanoury ha scritto:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hi Alfio,<div>I figured it out. During the LIBINT build, configure was not reading my values for libint-max-am and libderiv-max-am1. When I removed all compiler flags and configured with:</div><div> <span style="color:rgb(0,0,0);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);float:none;display:inline">--prefix=/cluster/home/</span><span style="color:rgb(0,0,0);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);float:none;display:inline">tanoury<wbr>/CP2K/intelbuilt_</span><span style="color:rgb(0,0,0);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);float:none;display:inline">packages/<wbr>2017u5/libint-1.1.4 CC=icc CXX=icpc --with-libint-max-am=6 --with-libderiv-max-am1=5 everything worked as expected, and the CP2K build completed without warnings. The regtest gave 364 WRONG, but when I added "-fp-model source -fp-model precise", and kept -O2 optimization level, I got 12 WRONG 0 FAILED. Replacing -O2 with -O0 (and keeping the -fp-model flags) gave 8 WRONG 0 FAILED.</span></div><div><span style="color:rgb(0,0,0);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);float:none;display:inline"><br></span></div><div><span style="color:rgb(0,0,0);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);float:none;display:inline">Best regards,</span></div><div><span style="color:rgb(0,0,0);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);float:none;display:inline">Jerry </span><br></div></div><div><br><div class="gmail_quote">On Wed, Feb 28, 2018 at 10:42 AM, Jerry Tanoury <span dir="ltr"><<a href="javascript:" target="_blank" gdf-obfuscated-mailto="Cf-a0mZsBAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">jerr...@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi Alfio,<div>Thank you for the reply. I tried your suggestion, but the warnings were still there.</div><div><br></div><div>On further investigation, the problem seems to be from building libint-1.1.4 with Intel compilers. When I use a GNU-built version of libint (GCC 4.8.5), I do not get the error. I am running regtest now (getting several wrong results, but no runtime failures). </div><div><br></div><div>I am curious, how were the dependencies built for <a href="https://dashboard.cp2k.org/archive/epcc-phi-popt/index.html" style="font-family:"Times New Roman";font-size:medium;font-style:normal;font-weight:400;letter-spacing:normal;text-align:-webkit-left;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fdashboard.cp2k.org%2Farchive%2Fepcc-phi-popt%2Findex.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGXvHw1pgqgw8RjY8GySNweRPSxVQ';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fdashboard.cp2k.org%2Farchive%2Fepcc-phi-popt%2Findex.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGXvHw1pgqgw8RjY8GySNweRPSxVQ';return true;">Linux-x86-64-intel.popt</a> in the Dashboard. Intel or GNU compilers? I am using that arch file as my starting point.</div><div><br></div><div>Best regards,</div><div>Jerry</div></div><div><div><div><br><div class="gmail_quote">On Wed, Feb 28, 2018 at 2:55 AM, Alfio Lazzaro <span dir="ltr"><<a href="javascript:" target="_blank" gdf-obfuscated-mailto="Cf-a0mZsBAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">alfi...@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi Jerry,<div>OK, thanks for your clarification. Then I think the problem is that LIBINT uses values starting at 0, while CP2K starts at 1.</div><div>I mean, you have to use the following values to make things consistent:</div><div><br></div><div>LIBINT: --with-libint-max-am=5 --with-libderiv-max-am1=4</div><div>CP2K: -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5</div><span><font color="#888888"><div><br></div><div>Alfio</div></font></span><div><div><div><br></div><div><div><br>Il giorno mercoledì 28 febbraio 2018 01:21:34 UTC+1, Jerry Tanoury ha scritto:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi Alfio,<div>My mistake, I am using libint-1.1.4 (I accidentally wrote the version for libxc).<br>.<br>On Tuesday, February 27, 2018 at 5:21:41 PM UTC-5, Alfio Lazzaro wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Dear Jerry,</div><div>As far as I know CP2K doesn't support libint-2...</div><div><br></div><div>Alfio</div><div><br></div><br><br>Il giorno martedì 27 febbraio 2018 19:46:25 UTC+1, Jerry Tanoury ha scritto:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi,<br>I am trying to build CP2K 5.1 with Intel compilers and MKL libs. I am using ComposerXE 2017 update 5 (2017.5.239) with associated MKL libs, and MPI library parallel studio 2017.5.061. My arch file is attached. At the end of the build I get the following error:<br><br>------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>------<br>ld: ld: Warning: size of symbol `build_deriv1_eri' changed from 5000 in /cluster/home/tanoury/CP2K/<wbr>cp2k-5.1/lib/CP2K_allintel/<wbr>popt/libcp2kmain.a(hfx_libint_<wbr>wrapper.o) to 10368 in /cluster/home/tanoury/CP2K/<wbr>intelbuilt_packages/2017u5/<wbr>libint-1.1.4/lib/libderiv.a(<wbr>init_libderiv.o)Warning: size of symbol `build_deriv1_eri' changed from 5000 in /cluster/home/tanoury/CP2K/<wbr>cp2k-5.1/lib/CP2K_allintel/<wbr>popt/libcp2kmain.a(hfx_libint_<wbr>wrapper.o) to 10368 in /cluster/home/tanoury/CP2K/<wbr>intelbuilt_packages/2017u5/<wbr>libint-1.1.4/lib/libderiv.a(<wbr>init_libderiv.o)<br><br>ld: Warning: size of symbol `build_deriv1_eri' changed from 5000 in /cluster/home/tanoury/CP2K/<wbr>cp2k-5.1/lib/CP2K_allintel/<wbr>popt/libcp2kmain.a(hfx_libint_<wbr>wrapper.o) to 10368 in /cluster/home/tanoury/CP2K/<wbr>intelbuilt_packages/2017u5/<wbr>libint-1.1.4/lib/libderiv.a(<wbr>init_libderiv.o)<br>ld: ld: Warning: size of symbol `build_eri' changed from 10368 in /cluster/home/tanoury/CP2K/<wbr>cp2k-5.1/lib/CP2K_allintel/<wbr>popt/libcp2kmain.a(hfx_libint_<wbr>wrapper.o) to 19208 in /cluster/home/tanoury/CP2K/<wbr>intelbuilt_packages/2017u5/<wbr>libint-1.1.4/lib/libint.a(<wbr>init_libint.o)Warning: size of symbol `build_eri' changed from 10368 in /cluster/home/tanoury/CP2K/<wbr>cp2k-5.1/lib/CP2K_allintel/<wbr>popt/libcp2kmain.a(hfx_libint_<wbr>wrapper.o) to 19208 in /cluster/home/tanoury/CP2K/<wbr>intelbuilt_packages/2017u5/<wbr>libint-1.1.4/lib/libint.a(<wbr>init_libint.o)<br><br>ld: Warning: size of symbol `build_eri' changed from 10368 in /cluster/home/tanoury/CP2K/<wbr>cp2k-5.1/lib/CP2K_allintel/<wbr>popt/libcp2kmain.a(hfx_libint_<wbr>wrapper.o) to 19208 in /cluster/home/tanoury/CP2K/<wbr>intelbuilt_packages/2017u5/<wbr>libint-1.1.4/lib/libint.a(<wbr>init_libint.o)<br>------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>------<br><br>My build of libint-2.2.2 is: ../configure --prefix=/cluster/home/<wbr>tanoury/CP2K/intelbuilt_<wbr>packages/2017u5/libint-1.1.4 --with-libint-max-am=6 --with-libderiv-max-am1=5 --with-cc="icc -O2 -xHost" --with-cc-optflags="-O2 -xHost" --with-cxx="icpc -O2 -xHost" --with-cxx-optflags="-O2 -xHost"<br><br>I've read previous threads about matching the am and am1 values between the CP2K build and the libint build, which I have done. I'm not sure what's going on here. <br><br>Thank you for the help,<br>Jerry<br></div></blockquote></div></blockquote></div></div></blockquote></div></div></div></div></div><div><div> <p></p> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="Cf-a0mZsBAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.<wbr>com</a>.<br> To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="Cf-a0mZsBAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/group/cp2k';return true;" onclick="this.href='https://groups.google.com/group/cp2k';return true;">https://groups.google.com/<wbr>group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/<wbr>optout</a>.<br> </div></div></blockquote></div><br></div> </div></div></blockquote></div><br></div> </blockquote></div></div>