<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div>OK - I have been working with version 4.0.4 of pw that has been compiled with only the internal espresso libraries (just to check that it isn't an IBM library thing). The errors still appear.</div><div><br></div><div>I am trying my 'simple' periodic 1152 atom cell (a larger version of the one I sent you) on as few processors as I can, to see if that helps anything. The behavior at 128 and 512 was the same as 1024, dying in the cholesky decomposition routine.</div><div><br></div><div>Dave</div><br><div><div>On Feb 12, 2009, at 6:53 AM, Paolo Giannozzi wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div>On Feb 11, 2009, at 19:41 , David Farrell wrote:<br><br><blockquote type="cite">Let me know if the attachment doesn't make it through<br></blockquote><br>it didn't to the mailing list (max attachment size 40kB), but<br>I received it. Attached is what I got (for a scf calculation) on<br>a cray xt5. Apart from the bogus values of planes printed in<br>the output, everything else seems ok, including parallel<br>subspace diagonalization (scalapack) on 121 processors.<br><br>Paolo<br><br><span><test432.out.gz></span><br>---<br>Paolo Giannozzi, Democritos and University of Udine, Italy<br><br><br></div></blockquote></div><br><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>