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<div>Dear Alfio<font color="#31353b" face="Verdana, 微软雅黑, 宋体, sans-serif">,</font></div><div><font color="#31353b" face="Verdana, 微软雅黑, 宋体, sans-serif"><br></font></div><div><font color="#31353b" face="Verdana, 微软雅黑, 宋体, sans-serif">Thank you for the suggestion. I had tried "fp model source", but with no luck. I will try -O0 to see the basic optimization level.</font></div></div><div><font color="#31353b" face="Verdana, 微软雅黑, 宋体, sans-serif"><br></font></div><div><font color="#31353b" face="Verdana, 微软雅黑, 宋体, sans-serif">Best,</font></div><div><font color="#31353b" face="Verdana, 微软雅黑, 宋体, sans-serif"><br></font></div><div><font color="#31353b" face="Verdana, 微软雅黑, 宋体, sans-serif">Yi Wang</font></div><div class="J-reply" style="background-color:#f2f2f2;color:black;padding-top:6px;padding-bottom:6px;border-radius:3px;-moz-border-radius:3px;-webkit-border-radius:3px;margin-top:45px;margin-bottom:20px;font-family:'微软雅黑';"><div style="font-size:12px;line-height:1.5;word-break:break-all;margin-left:10px;margin-right:10px">On <span class="mail-date">2/27/2018 16:57</span>，<a class="mail-to" style="text-decoration:none;color:#2a83f2;" href="mailto:alfio....@gmail.com">Alfio Lazzaro<a...@gmail.com></a> wrote： </div>
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<div dir="ltr">Hi Yi Wang,<div>There are other posts in the forum where people are reporting problems with ifort 18 (see for example </div><div><br></div><div>https://groups.google.com/d/msg/cp2k/X5M2j6_vOe0/37ITJTTjAQAJ</div><div>https://groups.google.com/d/msg/cp2k/LC8nGidw8bU/6uJvwjBsAAAJ<br></div><div><br></div><div> ). From what I can understand, that version of the compiler is buggy. Therefore, I'm surprised that you are reporting that it is working with previous versions of CP2K..<br></div><div>Anyway, CP2K is not tested with this version of the intel compiler (we will do the tests in the near future). What I can suggest you is to use -O0 for compilation and see if the tests pass. Then you can try to increase the optimizations (you can also try -fp-model source). Let me know if you can find anything useful.<br></div><div><br></div><div>Best regards,</div><div><br></div><div>Alfio</div><div><br></div><div><br><br>Il giorno lunedì 26 febbraio 2018 10:01:22 UTC+1, wan...@gmail.com 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,<div><br></div><div>Using the default intel tool chain and my own previous tool chains, I found the ifort 18.0.1 is compatible with cp2k-4.1 but not any later versions.</div><div><br></div><div>There would be a lot of wrong results, as well as segmentation faults.</div><div><br></div><div>For example, in "Pimd/w512_pint_piglet.inp.<wbr>out":</div><div> PINT| Total energy = : ref = 74.229316490453456 new = 74.1215685331465</div><div> relative error : 1.45366537e-03 > numerical tolerance = 1e-11</div><div><br></div><div>Some error appear to cause a very long running time, thus I cannot even fully run all the test.</div><div><br></div><div>The numerical error appear to be around the same values from cp2k-5.1 to the current truck (18277).</div><div><br></div><div>So I guess some modification between 4.1 to 5.1 caused the effects.</div><div><br></div><div>Yi Wang</div><div>Nanjing University of Sci & Tech</div></div></blockquote></div></div>
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