<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><blockquote type="cite"><div><blockquote type="cite">- ndiag > 1 doesn't work in any case is pointing toward the idea that the parallel orthogonalization isn't working. <br></blockquote><br>last time I tried on a BG, it was working (after I fixed a problem,<br>which was on the BG side, not on Q-E side). Please provide a test<br>job (the smaller you have, of course)</div></blockquote><br></div><div>I was just looking through the code and the errors I got, and noticed in ptoolkit.f90 several places where there appears a variable INFO and info - in the 'problems with cholesky' errors, the loops that execute them seem to have these mixed to my eyes. For example:</div><div><br></div><div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Monaco; "> <span style="color: #0000ff">IF</span>( ( myrow == ( jb - 1 ) ) <span style="color: #0000ff">.AND.</span> ( mycol == ( jb - 1 ) ) ) <span style="color: #0000ff">THEN</span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Monaco; "> <span style="color: #0000ff">CALL</span> DPOTRF( <span style="color: #00ff00">'L'</span>, jnr, sll, ldx, INFO )</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Monaco; "> <span style="color: #0000ff">IF</span>( info /= 0 ) &</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Monaco; color: rgb(0, 255, 0); "><span style="color: #000000"> </span><span style="color: #0000ff">CALL</span><span style="color: #000000"> errore( </span>" pdpotf "<span style="color: #000000">, </span>" problems computing cholesky decomposition "<span style="color: #000000">, ABS( info ) )</span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Monaco; "> <span style="color: #0000ff">END</span> <span style="color: #0000ff">IF</span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Monaco; "><font class="Apple-style-span" color="#0000FF"><br></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Monaco; "><font class="Apple-style-span" color="#0000FF"><br></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Monaco; "><font class="Apple-style-span" color="#000000" face="Helvetica" size="4"><span class="Apple-style-span" style="font-size: 14px;">Now, I am not too familiar with fortran - but I would suspect this could cause some issues with this depending on compiler options. Also, there is a declaration for both INFO and info in the file.</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Monaco; "><font class="Apple-style-span" face="Helvetica" size="4"><span class="Apple-style-span" style="font-size: 14px;"><br></span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Monaco; "><font class="Apple-style-span" face="Helvetica" size="4"><span class="Apple-style-span" style="font-size: 14px;">I am trying to change these to be consistent, to see if it makes a difference. </span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Monaco; "><font class="Apple-style-span" face="Helvetica" size="4"><span class="Apple-style-span" style="font-size: 14px;"><br></span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 10px/normal Monaco; "><font class="Apple-style-span" face="Helvetica" size="4"><span class="Apple-style-span" style="font-size: 14px;">Dave</span></font></div></div><div><br></div><div><br></div><div><br></div><div apple-content-edited="true"> <span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; 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: 0; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font face="Helvetica" size="3" style="font: normal normal normal 12px/normal Helvetica; font-size: 12px; ">David E. Farrell</font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Post-Doctoral Fellow</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Department of Materials Science and Engineering</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font face="Helvetica" size="3" style="font: normal normal normal 12px/normal Helvetica; font-size: 12px; ">Northwestern University</font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font face="Helvetica" size="3" style="font: normal normal normal 12px/normal Helvetica; font-size: 12px; ">email: <a href="mailto:d-farrell2@northwestern.edu">d-farrell2@northwestern.edu</a></font></div></div></div></span> </div><br></body></html>