<div dir="ltr">Thank you for all the help Alfio.<div><br></div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Mar 1, 2018 at 8:12 AM, Alfio Lazzaro <span dir="ltr"><<a href="mailto:alfio....@gmail.com" target="_blank">alfio....@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">OK, looking at -O0, you can ignore the TMC/regtest_ana_post_proc (they are unstable with the number of ranks). Same for the QS/regtest-ot-1-vib and <wbr>regtest-optbas/opt-1.inp.<div>You can skip these tests by adding:</div><div><br></div><div>-skipdirs TMC/regtest_ana_post_proc -skipdirs QS/regtest-ot-1-vib</div><div><br></div><div>to your do_regtest command. </div><div><br><div>For the remaining test, somehow you are using an old reference. For the CP2K dashboard (<a href="http://cp2k-www.epcc.ed.ac.uk/phi/popt/regtest-0" target="_blank">http://cp2k-www.epcc.ed.ac.<wbr>uk/phi/popt/regtest-0</a> ) I see the following values:</div><div><br></div><div>regtest-3-4/Al2003.inp ==> -202.455703790495818<br></div><div><br></div><div>which very close to your value. Therefore I would conclude that -O0 build passes all tests.</div><div>For the -O2, I see other 4 tests failing:</div><div><br></div><div>Fist/regtest-7-2/UO2-4x4x4-cs-<wbr>fixd-npt.inp<br></div><div>Fist/regtest-1-4/water_atprop_<wbr>ewald.inp<br></div><div>Fist/regtest-4/ethene-no-<wbr>restraint.inp<br></div><div>Fist/regtest-4/ethene-no-<wbr>restraint.inp<br></div><div><br></div><div>The last 3 are off by small differences. The first one is not clear... I don't know if it is worth to investigate more... I would leave as it is...</div><span class="HOEnZb"><font color="#888888"><div><br></div><div>Alfio</div><div><br></div></font></span><div><span class=""><br>Il giorno giovedì 1 marzo 2018 13:45:54 UTC+1, Jerry Tanoury ha scritto:</span><blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><span class=""><div dir="ltr">Here is how I run my regtests<div><br></div><div><div>tools/regtesting/do_regtest -arch CP2K_allintel -version popt -nosvn -nobuild -maxtasks 4. Attached are the error files for the -O2 (error_summary-O2) and -O0 (error_summary-O0) optimizations, fyi. And to be explicitly clear, my FCFLAGS (for the -O2 build) were as follows:</div></div><div><br></div><div>FCFLAGS = $(DFLAGS) $(INCS) -O2 -fp-model source -fp-model precise -g -traceback -fpp -free -xHost \</div><div> -diag-disable $(DIAG_DISABLE)</div><div><br></div><div><br></div><div><br></div><div><br></div></div></span><div><div class="h5"><div><br><div class="gmail_quote">On Thu, Mar 1, 2018 at 7:10 AM, Alfio Lazzaro <span dir="ltr"><<a rel="nofollow">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>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<span><br><br>Il giorno giovedì 1 marzo 2018 13:05:53 UTC+1, Jerry Tanoury ha scritto:</span><blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi Alfio,<span><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/2017<wbr>u5/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></span></div><div><br><div class="gmail_quote"><span>On Wed, Feb 28, 2018 at 10:42 AM, Jerry Tanoury <span dir="ltr"><<a rel="nofollow">jerr...@gmail.com</a>></span> wrote:<br></span><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span><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" rel="nofollow" target="_blank">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></span><div><div><div><br><div class="gmail_quote"><div><div>On Wed, Feb 28, 2018 at 2:55 AM, Alfio Lazzaro <span dir="ltr"><<a rel="nofollow">alfi...@gmail.com</a>></span> wrote:<br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div><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/cp2<wbr>k-5.1/lib/CP2K_allintel/popt/<wbr>libcp2kmain.a(hfx_libint_wrapp<wbr>er.o) to 10368 in /cluster/home/tanoury/CP2K/int<wbr>elbuilt_packages/2017u5/libint<wbr>-1.1.4/lib/libderiv.a(init_<wbr>libderiv.o)Warning: size of symbol `build_deriv1_eri' changed from 5000 in /cluster/home/tanoury/CP2K/cp2<wbr>k-5.1/lib/CP2K_allintel/popt/<wbr>libcp2kmain.a(hfx_libint_wrapp<wbr>er.o) to 10368 in /cluster/home/tanoury/CP2K/int<wbr>elbuilt_packages/2017u5/libint<wbr>-1.1.4/lib/libderiv.a(init_<wbr>libderiv.o)<br><br>ld: Warning: size of symbol `build_deriv1_eri' changed from 5000 in /cluster/home/tanoury/CP2K/cp2<wbr>k-5.1/lib/CP2K_allintel/popt/<wbr>libcp2kmain.a(hfx_libint_wrapp<wbr>er.o) to 10368 in /cluster/home/tanoury/CP2K/int<wbr>elbuilt_packages/2017u5/libint<wbr>-1.1.4/lib/libderiv.a(init_<wbr>libderiv.o)<br>ld: ld: Warning: size of symbol `build_eri' changed from 10368 in /cluster/home/tanoury/CP2K/cp2<wbr>k-5.1/lib/CP2K_allintel/popt/<wbr>libcp2kmain.a(hfx_libint_wrapp<wbr>er.o) to 19208 in /cluster/home/tanoury/CP2K/int<wbr>elbuilt_packages/2017u5/libint<wbr>-1.1.4/lib/libint.a(init_<wbr>libint.o)Warning: size of symbol `build_eri' changed from 10368 in /cluster/home/tanoury/CP2K/cp2<wbr>k-5.1/lib/CP2K_allintel/popt/<wbr>libcp2kmain.a(hfx_libint_wrapp<wbr>er.o) to 19208 in /cluster/home/tanoury/CP2K/int<wbr>elbuilt_packages/2017u5/libint<wbr>-1.1.4/lib/libint.a(init_<wbr>libint.o)<br><br>ld: Warning: size of symbol `build_eri' changed from 10368 in /cluster/home/tanoury/CP2K/cp2<wbr>k-5.1/lib/CP2K_allintel/popt/<wbr>libcp2kmain.a(hfx_libint_wrapp<wbr>er.o) to 19208 in /cluster/home/tanoury/CP2K/int<wbr>elbuilt_packages/2017u5/libint<wbr>-1.1.4/lib/libint.a(init_<wbr>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/tanoury<wbr>/CP2K/intelbuilt_packages/<wbr>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><div><div><div><div> <p></p> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br></div></div> To unsubscribe from this group and stop receiving emails from it, send an email to <a rel="nofollow">cp2k+...@googlegroups.com</a>.<br> To post to this group, send email to <a rel="nofollow">cp...@googlegroups.com</a>.<span><br> Visit this group at <a href="https://groups.google.com/group/cp2k" rel="nofollow" target="_blank">https://groups.google.com/grou<wbr>p/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" rel="nofollow" target="_blank">https://groups.google.com/d/op<wbr>tout</a>.<br> </span></div></div></blockquote></div><br></div> </div></div></blockquote></div><br></div> </blockquote></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 rel="nofollow">cp2k+...@googlegroups.com</a>.<br> To post to this group, send email to <a rel="nofollow">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k" rel="nofollow" target="_blank">https://groups.google.com/grou<wbr>p/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" rel="nofollow" target="_blank">https://groups.google.com/d/op<wbr>tout</a>.<br> </div></div></blockquote></div><br></div> </div></div></blockquote></div></div></div><div class="HOEnZb"><div class="h5"> <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="mailto:cp2k+uns...@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.<wbr>com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank">https://groups.google.com/<wbr>group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/<wbr>optout</a>.<br> </div></div></blockquote></div><br></div>