<div dir="ltr"><div class="gmail_default" style="font-family:'trebuchet ms',sans-serif">Hi Felix,</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">Thanks for the quiz response.</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 checked, and my MRCI and CASSCF both are converged.</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"><b>mcscfls:</b></div><div class="gmail_default" style="font-family:'trebuchet ms',sans-serif"><b><br></b></div><div class="gmail_default" style><div class="gmail_default" style><div class="gmail_default"><font face="trebuchet ms, sans-serif"> all mcscf convergence criteria are satisfied.</font></div><div class="gmail_default"><font face="trebuchet ms, sans-serif"><br></font></div><div class="gmail_default"><font face="trebuchet ms, sans-serif"> final mcscf convergence values:</font></div><div class="gmail_default"><font face="trebuchet ms, sans-serif"> iter= 2 emc= -613.6884580682 demc=-1.0232E-12 wnorm= 6.0902E-07 knorm= 1.0599E-08 apxde= 2.7929E-15 *converged*</font></div><div class="gmail_default"><font face="trebuchet ms, sans-serif"><br></font></div><div class="gmail_default"><font face="trebuchet ms, sans-serif"><br></font></div><div class="gmail_default"><font face="trebuchet ms, sans-serif"><br></font></div><div class="gmail_default"><font face="trebuchet ms, sans-serif"><br></font></div><div class="gmail_default"><font face="trebuchet ms, sans-serif"> ---------Individual total energies for all states:----------</font></div><div class="gmail_default"><font face="trebuchet ms, sans-serif"> DRT #1 state # 1 wt 0.333 total energy= -613.836097815, rel. (eV)= 0.000000</font></div><div class="gmail_default"><font face="trebuchet ms, sans-serif"> DRT #1 state # 2 wt 0.333 total energy= -613.635424446, rel. (eV)= 5.460603</font></div><div class="gmail_default"><font face="trebuchet ms, sans-serif"> DRT #1 state # 3 wt 0.333 total energy= -613.593851944, rel. (eV)= 6.591848</font></div><div><br></div></div><div style="font-family:'trebuchet ms',sans-serif"><br></div><div style="font-family:'trebuchet ms',sans-serif"><b>ciudgls:</b></div><div style="font-family:'trebuchet ms',sans-serif"><b><br></b></div><div style><div style><font face="trebuchet ms, sans-serif"> mr-sdci convergence criteria satisfied after181 iterations.</font></div><div style><font face="trebuchet ms, sans-serif"><br></font></div><div style><font face="trebuchet ms, sans-serif"> final mr-sdci convergence information:</font></div><div style><font face="trebuchet ms, sans-serif"><br></font></div><div style><font face="trebuchet ms, sans-serif"> iter root energy deltae apxde residual rtol</font></div><div style><font face="trebuchet ms, sans-serif"> ---- ---- -------------- ---------- ---------- ---------- ----------</font></div><div style><font face="trebuchet ms, sans-serif"> mr-sdci #181 1 -613.8655143999 4.9738E-14 0.0000E+00 3.7236E-05 1.0000E-04</font></div><div style><font face="trebuchet ms, sans-serif"> mr-sdci #181 2 -613.6690342373 1.1902E-12 0.0000E+00 5.4176E-05 1.0000E-04</font></div><div style><font face="trebuchet ms, sans-serif"> mr-sdci #181 3 -613.6298858805 1.0740E-08 4.8369E-09 9.9104E-05 1.0000E-04</font></div><div style><font face="trebuchet ms, sans-serif"> mr-sdci #181 4 -613.5719674422 1.5429E-06 0.0000E+00 1.0496E-01 1.0000E-04</font></div><div style><font face="trebuchet ms, sans-serif"> mr-sdci #181 5 -613.5355183600 9.7344E-06 0.0000E+00 1.1223E-01 1.0000E-04</font></div><div style><font face="trebuchet ms, sans-serif"> mr-sdci #181 6 -612.5233436311 -7.8729E-01 0.0000E+00 1.0204E+00 1.0000E-04</font></div><div style><font face="trebuchet ms, sans-serif"><br></font></div><div style><font face="trebuchet ms, sans-serif">####################CIUDGINFO####################</font></div><div style><font face="trebuchet ms, sans-serif"><br></font></div><div style><font face="trebuchet ms, sans-serif"> ci vector at position 1 energy= -613.865514399874</font></div><div style><font face="trebuchet ms, sans-serif"> ci vector at position 2 energy= -613.669034237320</font></div><div style><font face="trebuchet ms, sans-serif"> ci vector at position 3 energy= -613.629885880548</font></div><div style="font-family:'trebuchet ms',sans-serif"><br></div><div style="font-family:'trebuchet ms',sans-serif"><b>cigrdls:</b></div></div></div><div class="gmail_default" style="font-family:'trebuchet ms',sans-serif"><br></div><div class="gmail_default" style><div class="gmail_default" style><font face="trebuchet ms, sans-serif"> total mo core energy = 6.742927102283E+02</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"> 1-e CI density read from file:</font></div><div class="gmail_default" style><font face="trebuchet ms, sans-serif"> cid1fl</font></div><div class="gmail_default" style><font face="trebuchet ms, sans-serif"> 2-e CI density read from file:</font></div><div class="gmail_default" style><font face="trebuchet ms, sans-serif"> cid2fl</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"> ci 1-particle density file: fortran unit=12, name( 5)=/home/zhen/Columbus/deprot-8-oxog/MRCI/LinearInterp/12-9-cas</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"><br></font></div><div class="gmail_default" style><font face="trebuchet ms, sans-serif">If you need my inputs etc, please let me know.</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">I am quite stumped. I have a S1 optimization with the same inputs that runs fine.</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">Best,</font></div><div class="gmail_default" style><font face="trebuchet ms, sans-serif">Zhen</font></div><div style="font-family:'trebuchet ms',sans-serif"><br></div></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Feb 16, 2015 at 4:39 AM, Felix Plasser <span dir="ltr"><<a href="mailto:felix.plasser@univie.ac.at" target="_blank">felix.plasser@univie.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div text="#000000" bgcolor="#FFFFFF">
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<div><div class="h5"><br>
<br>
<div>On 02/15/2015 05:18 PM, Zhen Lu wrote:<br>
</div>
</div></div><blockquote type="cite"><div><div class="h5">
<div dir="ltr">
<div class="gmail_default">Hello Everyone,</div>
<div class="gmail_default"><br>
</div>
<div class="gmail_default">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"><br>
</div>
<div class="gmail_default">When I run the optimization calculation, it
fails after the first iteration with the following error:</div>
<div class="gmail_default"><br>
</div>
<div class="gmail_default">
<div class="gmail_default">
<div class="gmail_default"><font face="trebuchet
ms, sans-serif">Error occurred in cigrd.x errno=256 </font></div>
<div class="gmail_default"><font face="trebuchet
ms, sans-serif"> </font></div>
<div class="gmail_default"><font face="trebuchet
ms, sans-serif"> *** Error occured! ***</font></div>
<div class="gmail_default"><font face="trebuchet
ms, sans-serif"><br>
</font></div>
<div class="gmail_default"><font face="trebuchet
ms, sans-serif"> === runc.error === </font></div>
<div class="gmail_default"><font face="trebuchet
ms, sans-serif">end of hernew</font></div>
<div class="gmail_default"><font face="trebuchet
ms, sans-serif"> IGNORING BNDCHK</font></div>
<div class="gmail_default"><font face="trebuchet
ms, sans-serif">*** End of DALTON calculation ***</font></div>
<div class="gmail_default"><font face="trebuchet
ms, sans-serif">end of mcdrt</font></div>
<div class="gmail_default"><font face="trebuchet
ms, sans-serif">end of mcuft</font></div>
<div class="gmail_default"><font face="trebuchet
ms, sans-serif">end of mcscf</font></div>
<div class="gmail_default"><font face="trebuchet
ms, sans-serif">end of mcpc</font></div>
<div class="gmail_default"><font face="trebuchet
ms, sans-serif">end of mcpc</font></div>
<div class="gmail_default"><font face="trebuchet
ms, sans-serif">end of mcpc</font></div>
<div class="gmail_default"><font face="trebuchet
ms, sans-serif">end of cidrt</font></div>
<div class="gmail_default"><font face="trebuchet
ms, sans-serif"> prnopt= 0</font></div>
<div class="gmail_default"><font face="trebuchet
ms, sans-serif">end of tran </font></div>
<div class="gmail_default"><font face="trebuchet
ms, sans-serif">global arrays: 1677270
( 12.80 MB)</font></div>
<div class="gmail_default"><font face="trebuchet
ms, sans-serif">vdisk: 0
( 0.00 MB)</font></div>
<div class="gmail_default"><font face="trebuchet
ms, sans-serif">drt: 59999994
( 228.88 MB)</font></div>
<div class="gmail_default"><font face="trebuchet
ms, sans-serif">================================================================================</font></div>
<div class="gmail_default"><font face="trebuchet
ms, sans-serif"> using 1
npartitions of size 1 .</font></div>
<div class="gmail_default"><font face="trebuchet
ms, sans-serif">pliste= 0</font></div>
<div class="gmail_default"><font face="trebuchet
ms, sans-serif"> using 1
npartitions of size 1 .</font></div>
<div class="gmail_default"><font face="trebuchet
ms, sans-serif">pliste= 0</font></div>
<div class="gmail_default"><font face="trebuchet
ms, sans-serif"> Main memory management: </font></div>
<div class="gmail_default"><font face="trebuchet
ms, sans-serif"> global 1 DP per process</font></div>
<div class="gmail_default"><font face="trebuchet
ms, sans-serif"> vdisk 0 DP per process</font></div>
<div class="gmail_default"><font face="trebuchet
ms, sans-serif"> stack 0 DP per process</font></div>
<div class="gmail_default"><font face="trebuchet
ms, sans-serif"> core 1048575999 DP per process</font></div>
<div class="gmail_default"><font face="trebuchet
ms, sans-serif"><br>
</font></div>
<div class="gmail_default"><font face="trebuchet
ms, sans-serif"> intermediate da file sorting
parameters:</font></div>
<div class="gmail_default"><font face="trebuchet
ms, sans-serif"> nbuk= 2 lendar= 32767 nipbk=
21844 nipsg=1048390200</font></div>
<div class="gmail_default"><font face="trebuchet
ms, sans-serif"> waiting after driverwrap ....
0</font></div>
<div class="gmail_default"><font face="trebuchet
ms, sans-serif"> Allocating 1048575999 for
ci step ...</font></div>
<div class="gmail_default"><font face="trebuchet
ms, sans-serif"> bummer (warning):inf%bufszi too small
... resetting to 30317</font></div>
<div class="gmail_default"><font face="trebuchet
ms, sans-serif">end of ciudg </font></div>
<div class="gmail_default"><font face="trebuchet
ms, sans-serif"> numv1= 1274</font></div>
<div class="gmail_default"><font face="trebuchet
ms, sans-serif">end of cipc</font></div>
<div class="gmail_default"><font face="trebuchet
ms, sans-serif">end of cidrt</font></div>
<div class="gmail_default"><font face="trebuchet
ms, sans-serif"> prnopt= 0</font></div>
<div class="gmail_default"><font face="trebuchet
ms, sans-serif">end of tran</font></div>
<div class="gmail_default"><font face="trebuchet
ms, sans-serif"> allocate: status= 0
</font></div>
<div class="gmail_default"><font face="trebuchet
ms, sans-serif"> bummer (fatal):rdhcid: from sifrh1,
ierr= -1</font></div>
<div class="gmail_default"><font face="trebuchet
ms, sans-serif">bummer</font></div>
<div class="gmail_default"><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>
<fieldset></fieldset>
<br>
</div></div><pre>_______________________________________________
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</font></span></blockquote><span class="HOEnZb"><font color="#888888">
<br>
<pre cols="72">--
Felix Plasser
Institute for Theoretical Chemistry
University of Vienna
Währingerstr. 17/403
1090 Wien
<a href="mailto:felix.plasser@univie.ac.at" target="_blank">felix.plasser@univie.ac.at</a>
<a href="http://homepage.univie.ac.at/felix.plasser/" target="_blank">http://homepage.univie.ac.at/felix.plasser/</a>
Tel.: +43-1-4277-52761</pre>
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