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Hi, I think this is the error you get if something does not
converge. What does it say in WORK/cigrdls?<br>
<br>
And did the MCSCF and MR-CI converge?<br>
<br>
Felix<br>
<br>
<div class="moz-cite-prefix">On 02/15/2015 05:18 PM, Zhen Lu wrote:<br>
</div>
<blockquote
cite="mid:CAP7BhiUqTTDkNhV5RocNtT_eze+vT_xqiF5+gQAUPK8+gdiuVw@mail.gmail.com"
type="cite">
<div dir="ltr">
<div class="gmail_default" style="font-family:'trebuchet
ms',sans-serif">Hello Everyone,</div>
<div class="gmail_default" style="font-family:'trebuchet
ms',sans-serif"><br>
</div>
<div class="gmail_default" style="font-family:'trebuchet
ms',sans-serif">I am trying to run a geometry optimization on
a 16 atom system. I am attempting to optimize a minimum on the
3rd state (S2).</div>
<div class="gmail_default" style="font-family:'trebuchet
ms',sans-serif"><br>
</div>
<div class="gmail_default" style="font-family:'trebuchet
ms',sans-serif">When I run the optimization calculation, it
fails after the first iteration with the following error:</div>
<div class="gmail_default" style="font-family:'trebuchet
ms',sans-serif"><br>
</div>
<div class="gmail_default" style="">
<div class="gmail_default" style="">
<div class="gmail_default" style=""><font face="trebuchet
ms, sans-serif">Error occurred in cigrd.x errno=256 </font></div>
<div class="gmail_default" style=""><font face="trebuchet
ms, sans-serif"> </font></div>
<div class="gmail_default" style=""><font face="trebuchet
ms, sans-serif"> *** Error occured! ***</font></div>
<div class="gmail_default" style=""><font face="trebuchet
ms, sans-serif"><br>
</font></div>
<div class="gmail_default" style=""><font face="trebuchet
ms, sans-serif"> === runc.error === </font></div>
<div class="gmail_default" style=""><font face="trebuchet
ms, sans-serif">end of hernew</font></div>
<div class="gmail_default" style=""><font face="trebuchet
ms, sans-serif"> IGNORING BNDCHK</font></div>
<div class="gmail_default" style=""><font face="trebuchet
ms, sans-serif">*** End of DALTON calculation ***</font></div>
<div class="gmail_default" style=""><font face="trebuchet
ms, sans-serif">end of mcdrt</font></div>
<div class="gmail_default" style=""><font face="trebuchet
ms, sans-serif">end of mcuft</font></div>
<div class="gmail_default" style=""><font face="trebuchet
ms, sans-serif">end of mcscf</font></div>
<div class="gmail_default" style=""><font face="trebuchet
ms, sans-serif">end of mcpc</font></div>
<div class="gmail_default" style=""><font face="trebuchet
ms, sans-serif">end of mcpc</font></div>
<div class="gmail_default" style=""><font face="trebuchet
ms, sans-serif">end of mcpc</font></div>
<div class="gmail_default" style=""><font face="trebuchet
ms, sans-serif">end of cidrt</font></div>
<div class="gmail_default" style=""><font face="trebuchet
ms, sans-serif"> prnopt= 0</font></div>
<div class="gmail_default" style=""><font face="trebuchet
ms, sans-serif">end of tran </font></div>
<div class="gmail_default" style=""><font face="trebuchet
ms, sans-serif">global arrays: 1677270
( 12.80 MB)</font></div>
<div class="gmail_default" style=""><font face="trebuchet
ms, sans-serif">vdisk: 0
( 0.00 MB)</font></div>
<div class="gmail_default" style=""><font face="trebuchet
ms, sans-serif">drt: 59999994
( 228.88 MB)</font></div>
<div class="gmail_default" style=""><font face="trebuchet
ms, sans-serif">================================================================================</font></div>
<div class="gmail_default" style=""><font face="trebuchet
ms, sans-serif"> using 1
npartitions of size 1 .</font></div>
<div class="gmail_default" style=""><font face="trebuchet
ms, sans-serif">pliste= 0</font></div>
<div class="gmail_default" style=""><font face="trebuchet
ms, sans-serif"> using 1
npartitions of size 1 .</font></div>
<div class="gmail_default" style=""><font face="trebuchet
ms, sans-serif">pliste= 0</font></div>
<div class="gmail_default" style=""><font face="trebuchet
ms, sans-serif"> Main memory management: </font></div>
<div class="gmail_default" style=""><font face="trebuchet
ms, sans-serif"> global 1 DP per process</font></div>
<div class="gmail_default" style=""><font face="trebuchet
ms, sans-serif"> vdisk 0 DP per process</font></div>
<div class="gmail_default" style=""><font face="trebuchet
ms, sans-serif"> stack 0 DP per process</font></div>
<div class="gmail_default" style=""><font face="trebuchet
ms, sans-serif"> core 1048575999 DP per process</font></div>
<div class="gmail_default" style=""><font face="trebuchet
ms, sans-serif"><br>
</font></div>
<div class="gmail_default" style=""><font face="trebuchet
ms, sans-serif"> intermediate da file sorting
parameters:</font></div>
<div class="gmail_default" style=""><font face="trebuchet
ms, sans-serif"> nbuk= 2 lendar= 32767 nipbk=
21844 nipsg=1048390200</font></div>
<div class="gmail_default" style=""><font face="trebuchet
ms, sans-serif"> waiting after driverwrap ....
0</font></div>
<div class="gmail_default" style=""><font face="trebuchet
ms, sans-serif"> Allocating 1048575999 for
ci step ...</font></div>
<div class="gmail_default" style=""><font face="trebuchet
ms, sans-serif"> bummer (warning):inf%bufszi too small
... resetting to 30317</font></div>
<div class="gmail_default" style=""><font face="trebuchet
ms, sans-serif">end of ciudg </font></div>
<div class="gmail_default" style=""><font face="trebuchet
ms, sans-serif"> numv1= 1274</font></div>
<div class="gmail_default" style=""><font face="trebuchet
ms, sans-serif">end of cipc</font></div>
<div class="gmail_default" style=""><font face="trebuchet
ms, sans-serif">end of cidrt</font></div>
<div class="gmail_default" style=""><font face="trebuchet
ms, sans-serif"> prnopt= 0</font></div>
<div class="gmail_default" style=""><font face="trebuchet
ms, sans-serif">end of tran</font></div>
<div class="gmail_default" style=""><font face="trebuchet
ms, sans-serif"> allocate: status= 0
</font></div>
<div class="gmail_default" style=""><font face="trebuchet
ms, sans-serif"> bummer (fatal):rdhcid: from sifrh1,
ierr= -1</font></div>
<div class="gmail_default" style=""><font face="trebuchet
ms, sans-serif">bummer</font></div>
<div class="gmail_default" style=""><font face="trebuchet
ms, sans-serif">===================================</font></div>
<div style="font-family:'trebuchet ms',sans-serif"><br>
</div>
</div>
<div style="font-family:'trebuchet ms',sans-serif"><br>
</div>
<div style="font-family:'trebuchet ms',sans-serif">Can anyone
tell me what this means? I am running the latest version of
Columbus 7 (april 2014)</div>
<div style="font-family:'trebuchet ms',sans-serif"><br>
</div>
<div style="font-family:'trebuchet ms',sans-serif">Thanks,</div>
<div style="font-family:'trebuchet ms',sans-serif">Zhen</div>
</div>
</div>
<br>
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<pre wrap="">_______________________________________________
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</blockquote>
<br>
<pre class="moz-signature" cols="72">--
Felix Plasser
Institute for Theoretical Chemistry
University of Vienna
Währingerstr. 17/403
1090 Wien
<a class="moz-txt-link-abbreviated" href="mailto:felix.plasser@univie.ac.at">felix.plasser@univie.ac.at</a>
<a class="moz-txt-link-freetext" href="http://homepage.univie.ac.at/felix.plasser/">http://homepage.univie.ac.at/felix.plasser/</a>
Tel.: +43-1-4277-52761</pre>
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