<html><head><meta http-equiv="Content-Type" content="text/html charset=windows-1252"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">It might be worth to try to compile with some special flags for IOTK. I am not expert of that library at all but, for example on CRAY machines, it does not work if you do not manually add the macro "-D<span style="font-family: Arial; ">__IOTK_WORKAROUND1" to DFLAGS in the make.sys</span><div><font face="Arial"><br></font></div><div><font face="Arial">Now, fortunately (or not, it depends how you look at the situation), there are 9 different "workaround", so </font>-D<font face="Arial">__IOTK_WORKAROUND{1…9}. A lot of combinations… </font><span style="font-family: Arial; ">Looking at the code and looking at the IOTK configure, the first 6 macros are "documented" but there is not clear explanation (not clear for me) about the other 3.</span></div><div><font face="Arial"><br></font></div><div><font face="Arial">Try come combinations… you might be lucky.</font></div><div><font face="Arial"><br></font></div><div><font face="Arial">Regards,</font></div><div><font face="Arial">Filippo</font></div><div><font face="Arial"><br></font><div><br></div><div><br><div><div>On Sep 20, 2012, at 11:57 PM, Ruibin Liu <<a href="mailto:rainbee1988@gmail.com">rainbee1988@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite">It seems not easy to fix in that way. <div>I am following the examples here <a href="http://www.fisica.uniud.it/~giannozz/QE-Tutorial/tutorial_pwscf_ex.pdf">http://www.fisica.uniud.it/~giannozz/QE-Tutorial/tutorial_pwscf_ex.pdf</a></div>
<div>and I get in trouble in the second step of nscf calculation. Here is the detailed error information:</div><div><div># WARNING: there are pending errors</div><div># PENDING ERROR (ierr=1)</div><div># ERROR IN: iotk_tag_parse (iotk_misc.f90:999)</div>
<div># CVS Revision: 1.39 </div><div># Wrong syntax in tag</div><div>tag=1984) Info: automatically converted from PWSCF format F The Pseudo was generated with a Non-Relativistic </div><div># ERROR IN: iotk_scan (iotk_scan.f90:829)</div>
<div># CVS Revision: 1.23 </div><div># direction</div><div>control=2</div><div># ERROR IN: iotk_scan_end (iotk_scan.f90:241)</div><div># CVS Revision: 1.23 </div><div># foundl</div><div># ERROR IN: iotk_close_read (iotk_files.f90:746)</div>
<div># CVS Revision: 1.20 </div><div># FROM IOTK LIBRARY, VERSION 1.2.0</div><div># UNRECOVERABLE ERROR (ierr=2)</div><div># ERROR IN: iotk_scan_end (iotk_scan.f90:241)</div><div># CVS Revision: 1.23 </div><div># foundl</div>
<div># ERROR IN: iotk_close_read (iotk_files.f90:746)</div><div># CVS Revision: 1.20 </div><div><br></div><div>What happened?</div><div><br></div><div>Thanks,</div><div>Ruibin</div><br><div class="gmail_quote">On Fri, Sep 7, 2012 at 2:53 PM, Axel Kohlmeyer <span dir="ltr"><<a href="mailto:akohlmey@gmail.com" target="_blank">akohlmey@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="im">On Fri, Sep 7, 2012 at 8:50 PM, Ruibin Liu <<a href="mailto:rainbee1988@gmail.com">rainbee1988@gmail.com</a>> wrote:<br>
> I checked that file and found that it's already Q_REAL_SPACE, but I<br>
> encountered similar problems like<br>
> ########################################################################################################################<br>
> # FROM IOTK LIBRARY, VERSION 1.2.0<br>
> # UNRECOVERABLE ERROR (ierr=1)<br>
> # ERROR IN: iotk_scan_end (iotk_scan.f90:241)<br>
> # CVS Revision: 1.23<br>
> # foundl<br>
> # ERROR IN: iotk_close_read (iotk_files.f90:746)<br>
> # CVS Revision: 1.20<br>
> ########################################################################################################################<br>
> How to fix it?<br>
<br>
</div>i think the consensus is that you have to use<br>
a better compiler. one that works correctly and<br>
is not broken like older versions of gfortran.<br>
<br>
axel.<br>
<div class="im"><br>
<br>
><br>
> --<br>
> Liu, Ruibin<br>
> Department of Chemistry<br>
> Duke University<br>
> Durham, NC, 27708<br>
><br>
><br>
><br>
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<br>
<br>
--<br>
Dr. Axel Kohlmeyer <a href="mailto:akohlmey@gmail.com">akohlmey@gmail.com</a> <a href="http://goo.gl/1wk0" target="_blank">http://goo.gl/1wk0</a><br>
International Centre for Theoretical Physics, Trieste. Italy.<br>
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</font></span></blockquote></div><br><br clear="all"><div><br></div>-- <br><font><b style="font-family:comic sans ms,sans-serif;color:rgb(51,51,255);background-color:rgb(204,255,255)">Liu, Ruibin</b></font><div style="color:rgb(51,102,255);background-color:rgb(204,255,255);font-family:trebuchet ms,sans-serif">
<font>Department of Chemistry<br></font></div><div style="color:rgb(51,102,255);background-color:rgb(204,255,255);font-family:trebuchet ms,sans-serif"><font>Duke University<br>Durham, NC, 27708<br></font></div><br><br>
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<div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: 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-size-adjust: auto; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: 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-size-adjust: auto; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; 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-webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; orphans: 2; text-align: -webkit-auto; text-indent: 0px; widows: 2; border-spacing: 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; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 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; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 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; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 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; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 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; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 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; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 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; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 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; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 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; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 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; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">--<br>Mr. Filippo SPIGA, M.Sc., Ph.D. Candidate <br>CADMOS - Chair of Numerical Algorithms and HPC (ANCHP)<br>École Polytechnique Fédérale de Lausanne (EPFL)<br><a href="http://anchp.epfl.ch">http://anchp.epfl.ch</a> ~ <a href="http://filippospiga.me">http://filippospiga.me</a> ~ skype: filippo.spiga<br><br>«Nobody will drive us out of Cantor's paradise.» ~ David Hilbert</div></span></div></span></div></span></div></span></div></span></div></span></div></span></div></span></div></span></div></span></div></span></div></span></div></span></div></span></div></div></div>
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