<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Hi Laurence, <div><br></div><div>Are you meaning the following compiler options are not enough </div><div><br></div><div>-FR -mp1 -prec_div -pc80 -pad -align -traceback</div><div><br></div><div>and we'd better add -O2</div><div>as </div><div><br></div><div>-O2 -FR -mp1 -prec_div -pc80 -pad -align -traceback</div><div><br></div><div>to avoid the bug?</div><div><br></div><div>Thanks, </div><div><br></div><div>Jianxin</div><div><br></div><div><br><div><div>On Jun 17, 2010, at 7:07 AM, Laurence Marks wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div>Dear All,<br><br>There appears to be a bug in version 11.X of ifort which is not there<br>in 10.0 if no optimization flags are used. I would suggest the use of<br>-O2, which appears to be safe and gives the same result (within<br>numerical error) as gfortran and 10.0 versions. (There is a bug with<br>-O3 in symmetry which was previously reported by Gerhard Fecher.)<br><br>N.,B., while most people will have used some optimization, the<br>siteconfig script does not include any at least in my version of it.<br><br>-- <br>Laurence Marks<br>Department of Materials Science and Engineering<br>MSE Rm 2036 Cook Hall<br>2220 N Campus Drive<br>Northwestern University<br>Evanston, IL 60208, USA<br>Tel: (847) 491-3996 Fax: (847) 491-7820<br>email: L-marks at northwestern dot edu<br>Web: <a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br>Chair, Commission on Electron Crystallography of IUCR<br><a href="http://www.numis.northwestern.edu/">www.numis.northwestern.edu/</a><br>Electron crystallography is the branch of science that uses electron<br>scattering and imaging to study the structure of matter.<br>_______________________________________________<br>Wien mailing list<br>Wien@zeus.theochem.tuwien.ac.at<br>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br></div></blockquote></div><br><div apple-content-edited="true"> <span class="Apple-style-span" style="font-size: 12px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div>--<br>################################<br>Jian-Xin Zhu, Ph.D<br>Theoretical Division, MS B262<br>Los Alamos National Laboratory<br>Los Alamos, New Mexico 87545<br>Phone: (505) 667 2363<br>Fax: (505) 665 4063<br>Email (main): <a href="mailto:jxzhu@lanl.gov">jxzhu@lanl.gov</a></div><div>Email (backup): <a href="mailto:physjxzhu@gmail.com">physjxzhu@gmail.com</a><br>URL: <a href="http://theory.lanl.gov/">http://theory.lanl.gov</a><br>################################</div><div><br></div></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"> </div><br></div></body></html>