<div dir="ltr">Why is the toolchain taking so much time? Did you set -j option? Usually it runs several hours on a multicore workstation.<br><br>On Tuesday, January 8, 2019 at 10:14:40 PM UTC+3, Ronald Cohen wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div style="word-wrap:break-word;line-break:after-white-space">So I understand ( and have from the beginning) that the PSMP does not give correct answers with the Intel compilers for vdW.<div>I run Quantum Espresso and ABINIT and other codes using the same compilers and have no problems. I am not sure</div><div>I understand what is special about cp2k that makes it sensitive to the compiler.</div><div>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><br></div><div>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>But the first cycle works so I don’t understand that either.</div><div><br></div><div>Thanks again!</div><div><br><div>
<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;word-wrap:break-word;line-break:after-white-space"><div style="color:rgb(0,0,0);font-family:Helvetica;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:-webkit-auto;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word;line-break:after-white-space"><div style="color:rgb(0,0,0);font-family:Helvetica;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:-webkit-auto;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word;line-break:after-white-space">---</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:-webkit-auto;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word;line-break:after-white-space">Ronald Cohen</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:-webkit-auto;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word;line-break:after-white-space">Extreme Materials Initiative<br>Geophysical Laboratory<br>Carnegie Institution<br>5251 Broad Branch Rd., N.W.<br>Washington, D.C. 20015<br><a href="javascript:" target="_blank" gdf-obfuscated-mailto="_FkUJqQfDAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">rco...@carnegiescience.edu</a><br>office: 202-478-8937<br>skype: ronaldcohen</div><div style="color:rgb(0,0,0);font-family:Helvetica;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:-webkit-auto;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word;line-break:after-white-space">twitter: <span style="text-align:-webkit-auto">@</span><span style="text-align:-webkit-auto">recohen3</span></div></div></div>
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<div><br><blockquote type="cite"><div>On Jan 8, 2019, at 7:58 PM, Ronald Cohen <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="_FkUJqQfDAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">rec...@gmail.com</a>> wrote:</div><br><div><div style="word-wrap:break-word;line-break:after-white-space"><div>The Intel PSMP OMP=1 was with 64 MPI processes, and MPI1 was with one process.</div><div><br></div>The times I quoted before were under:<div><br></div><div><div>------------------------------<wbr>------------------------------<wbr>------------------</div><div> - -</div><div> - T I M I N G -</div><div> - -</div><div> -----------------------------<wbr>------------------------------<wbr>--------------------</div><div> SUBROUTINE CALLS ASD SELF TIME TOTAL TIME</div><div> MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM</div><div> CP2K 1 1.0 0.040 0.040 6.885 6.885</div><div><br></div><div>Thank you!</div><div><br></div><div>Ron</div><div><br></div><div><br></div><div><br></div><div>
<div style="font-family:Helvetica;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:-webkit-auto;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word;line-break:after-white-space">---<br>Ron Cohen<br><a href="javascript:" target="_blank" gdf-obfuscated-mailto="_FkUJqQfDAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">rec...@gmail.com</a><br>skypename: ronaldcohen</div><div style="font-family:Helvetica;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:-webkit-auto;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word;line-break:after-white-space">twitter: @recohen3<br><div><br></div></div><br><br>
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<div><br><blockquote type="cite"><div>On Jan 8, 2019, at 7:41 PM, Alfio Lazzaro <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="_FkUJqQfDAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">alfi...@gmail.com</a>> wrote:</div><br><div><div dir="ltr"><div>Sorry, I'm confused... In your previous table, I see that you have</div><div><br></div><div><div>Intel PSMP OMP=1 gives</div><div>85.1906685165 time 434.5</div></div><div><br></div><div>In your last table, MPI1OMP1 takes </div><div><br></div><div>Used time = 1.739<br></div><div><br></div><div>Could you compare these two cases? I don't see any reason for such a large difference besides a numerical problem...</div><div><br></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" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fgithub.com%2Fcp2k%2Fcp2k%2Fpull%2F158%2Fcommits%2F11ad8588ee2cf6bbdbb9dcd78e62a30da96d8c1c\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHyGYWxO3EIFCiW6D8tspvb0hk92Q';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fgithub.com%2Fcp2k%2Fcp2k%2Fpull%2F158%2Fcommits%2F11ad8588ee2cf6bbdbb9dcd78e62a30da96d8c1c\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHyGYWxO3EIFCiW6D8tspvb0hk92Q';return true;">https://github.com/cp2k/cp2k/<wbr>pull/158/commits/<wbr>11ad8588ee2cf6bbdbb9dcd78e62a3<wbr>0da96d8c1c</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><br></div>
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