<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Yes, I agree. I have tried the 2018.05 and the 2019.1 intel compilers. The POPT version runs fine, but the PSMP version fails in the vDW routines. I find things like:<div class="">in qs_dispersion_nonloc.F</div><div class=""><br class=""></div><div class=""><div class="">!$OMP PARALLEL DO DEFAULT(NONE)                      &</div><div class="">!$OMP             SHARED(ispin,i,n,lo,drho,drho_r)   &</div><div class="">!$OMP             PRIVATE(s)                         &</div><div class="">!$OMP             COLLAPSE(3)</div><div class="">            DO r = 0, n(3)-1</div><div class="">               DO q = 0, n(2)-1</div><div class="">                  DO p = 0, n(1)-1</div><div class="">                     s = r*n(2)*n(1)+q*n(1)+p+1</div><div class="">                     drho(s, i) = drho(s, i)+drho_r(i, ispin)%pw%cr3d(p+lo(1), q</div><div class="">+lo(2), r+lo(3))</div><div class="">                  END DO</div><div class="">               END DO</div><div class="">            END DO</div><div class="">!$OMP END PARALLEL DO</div><div class="">         END DO</div><div class="">      END DO</div><div class=""><br class=""></div><div class="">Doesn’t this have to be marked as a reduction? And shouldn’t r, q, p be labeled private? Perhaps this is automatic, but I </div><div class="">do not see that said anywhere. Does gnu treat such differently than intel? Just ideas.</div><div class=""><br class=""></div><div class="">I am currently trying the toolchain, but it is building everything from scratch, including blas, lapack, scalapack etc etc, so will take days. </div><div class=""><br class=""></div><div class="">Thank you for your help,</div><div class=""><br class=""></div><div class="">Sincerely,</div><div class=""><br class=""></div><div class="">Ron</div><div class=""><br class=""></div><div class="">
<div style="color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">---<br class="">Ron Cohen<br class=""><a href="mailto:reco...@gmail.com" class="">reco...@gmail.com</a><br class="">skypename: ronaldcohen</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">twitter: @recohen3<br class=""><div class=""><br class=""></div></div><br class="Apple-interchange-newline"><br class="Apple-interchange-newline">
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<div><br class=""><blockquote type="cite" class=""><div class="">On Jan 7, 2019, at 2:16 PM, Robert Schade <<a href="mailto:robert...@uni-paderborn.de" class="">robert...@uni-paderborn.de</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div class="">Building cp2k on Intel Xeon Phi Knights Landing (KNL, not to be confused<br class="">with KNC!) is not different from building it on any other Intel CPU.<br class="">Hence, I think that the failing regtests point to an underlying issue.<br class="">Which exact version of the Intel Compiler and MKL have you tried?<br class="">Best Wishes<br class="">Robert<br class=""><br class="">On 06.01.19 01:59, Ronald Cohen wrote:<br class=""><blockquote type="cite" class="">OK—sorry for all the noise. I am trying:<br class="">./install_cp2k_toolchain.sh --with-elpa=install --with-libint=install  --with-gcc=install<br class="">I hate not being able to use my intel tools which work for me for everything else just fine.<br class=""><br class="">Ron<br class=""><br class=""></blockquote><br class="">-- <br class="">Robert Schade<br class="">Paderborn Center for Parallel Computing (PC2)<br class="">University of Paderborn<br class="">Warburger Str. 100<br class="">D-33098 Paderborn<br class="">Germany<br class=""><a href="mailto:robert...@uni-paderborn.de" class="">robert...@uni-paderborn.de</a><br class="">+49/(0)5251/60-5393<br class=""><br class="">-- <br class="">You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br class="">To unsubscribe from this topic, visit https://groups.google.com/d/topic/cp2k/gzmRqKNt62U/unsubscribe.<br class="">To unsubscribe from this group and all its topics, send an email to cp2k+uns...@googlegroups.com.<br class="">To post to this group, send email to cp...@googlegroups.com.<br class="">Visit this group at https://groups.google.com/group/cp2k.<br class="">For more options, visit https://groups.google.com/d/optout.<br class=""></div></div></blockquote></div><br class=""></div></body></html>