<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="">So I understand ( and have from the beginning) that the PSMP does not give correct answers with the Intel compilers for vdW.<div class="">I run Quantum Espresso and ABINIT and other codes using the same compilers and have no problems. I am not sure</div><div class="">I understand what is special about cp2k that makes it sensitive to the compiler.</div><div class="">Anyway, I am still doing the toolchain pure gnu build . It takes days and is still building. I will let you know how that goes.</div><div class=""><br class=""></div><div class="">BTW, the water benchmark (and many hundreds of regtests) work OK with my intel PSMP build. It seems to be mainly a problem with vdW.</div><div class="">But the first cycle works so I don’t understand that either.</div><div class=""><br class=""></div><div class="">Thanks again!</div><div class=""><br class=""><div class=""> <div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" 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=""><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="">---</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="">Ronald Cohen</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="">Extreme Materials Initiative<br class="">Geophysical Laboratory<br class="">Carnegie Institution<br class="">5251 Broad Branch Rd., N.W.<br class="">Washington, D.C. 20015<br class=""><a href="mailto:rco...@carnegiescience.edu" class="">rco...@carnegiescience.edu</a><br class="">office: 202-478-8937<br class="">skype: 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: <span style="text-align: -webkit-auto;" class="">@</span><span style="text-align: -webkit-auto;" class="">recohen3</span></div></div></div> </div> <div><br class=""><blockquote type="cite" class=""><div class="">On Jan 8, 2019, at 7:58 PM, Ronald Cohen <<a href="mailto:reco...@gmail.com" class="">reco...@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><meta http-equiv="Content-Type" content="text/html; charset=us-ascii" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div class="">The Intel PSMP OMP=1 was with 64 MPI processes, and MPI1 was with one process.</div><div class=""><br class=""></div>The times I quoted before were under:<div class=""><br class=""></div><div class=""><div class="">------------------------------------------------------------------------------</div><div class=""> - -</div><div class=""> - T I M I N G -</div><div class=""> - -</div><div class=""> -------------------------------------------------------------------------------</div><div class=""> SUBROUTINE CALLS ASD SELF TIME TOTAL TIME</div><div class=""> MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM</div><div class=""> CP2K 1 1.0 0.040 0.040 6.885 6.885</div><div class=""><br class=""></div><div class="">Thank you!</div><div class=""><br class=""></div><div class="">Ron</div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""> <div style="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="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"> </div> <div class=""><br class=""><blockquote type="cite" class=""><div class="">On Jan 8, 2019, at 7:41 PM, Alfio Lazzaro <<a href="mailto:alfio....@gmail.com" class="">alfio....@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class=""><div class="">Sorry, I'm confused... In your previous table, I see that you have</div><div class=""><br class=""></div><div class=""><div class="">Intel PSMP OMP=1 gives</div><div class="">85.1906685165 time 434.5</div></div><div class=""><br class=""></div><div class="">In your last table, MPI1OMP1 takes </div><div class=""><br class=""></div><div class="">Used time = 1.739<br class=""></div><div class=""><br class=""></div><div class="">Could you compare these two cases? I don't see any reason for such a large difference besides a numerical problem...</div><div class=""><br class=""></div>OK, I see that CP2K people will soon have a test based on 18.0.5 and PSMP (see <a href="https://github.com/cp2k/cp2k/pull/158/commits/11ad8588ee2cf6bbdbb9dcd78e62a30da96d8c1c" class="">https://github.com/cp2k/cp2k/pull/158/commits/11ad8588ee2cf6bbdbb9dcd78e62a30da96d8c1c</a> ). Let's see if there is something wrong for the compiler, at least on the Xeon. Sorry to repeat myself, the only strategy I see is to have a common baseline... </div><div class=""><br class="webkit-block-placeholder"></div> -- <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 <a href="https://groups.google.com/d/topic/cp2k/gzmRqKNt62U/unsubscribe" class="">https://groups.google.com/d/topic/cp2k/gzmRqKNt62U/unsubscribe</a>.<br class=""> To unsubscribe from this group and all its topics, send an email to <a href="mailto:cp2k+uns...@googlegroups.com" class="">cp2k+uns...@googlegroups.com</a>.<br class=""> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" class="">cp...@googlegroups.com</a>.<br class=""> Visit this group at <a href="https://groups.google.com/group/cp2k" class="">https://groups.google.com/group/cp2k</a>.<br class=""> For more options, visit <a href="https://groups.google.com/d/optout" class="">https://groups.google.com/d/optout</a>.<br class=""> </div></blockquote></div><br class=""></div></div></div></blockquote></div><br class=""></div></body></html>