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Hi, I am unable to open that file. there is an<br>
"Unexpected EOF in archive"<br>
<br>
But in general, it looks like some wavefunction-specific problem.
some numerical instability<br>
<br>
<div class="moz-cite-prefix">On 02/16/2015 04:56 PM, Zhen Lu wrote:<br>
</div>
<blockquote
cite="mid:CAP7BhiW2x7O+PgCYr8N-r6S5uXfY3yyzT_bhtCq5T0J6Q0nW4A@mail.gmail.com"
type="cite">
<div dir="ltr">
<div class="gmail_default" style="font-family:trebuchet
ms,sans-serif">Dear Hans,</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 have attached the requested tar file. I had
to change the file extension because gmail won't let me send a
tar.gz file.</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">Thank You,</div>
<div class="gmail_default" style="font-family:trebuchet
ms,sans-serif">Zhen</div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Mon, Feb 16, 2015 at 10:47 AM, <span
dir="ltr"><<a moz-do-not-send="true"
href="mailto:hans.lischka@univie.ac.at" target="_blank">hans.lischka@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">Hi Zhen,<br>
<br>
could you please send us a tar file with containing the
input files, the LISTINGS directory and from the WORK
directory the cigrdls file. Then we could rerun your
calculation.<br>
<br>
Bets regards, Hans<span class=""><br>
<br>
On 2/16/2015 9:07 AM, Zhen Lu wrote:<br>
</span>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex"><span
class="">
Hi Felix,<br>
<br>
Thanks for the quiz response.<br>
<br>
I checked, and my MRCI and CASSCF both are converged.<br>
<br>
</span>
*mcscfls:*<br>
*<span class=""><br>
*<br>
all mcscf convergence criteria are satisfied.<br>
<br>
final mcscf convergence values:<br>
iter= 2 emc= -613.6884580682 demc=-1.0232E-12
wnorm= 6.0902E-07<br>
knorm= 1.0599E-08 apxde= 2.7929E-15 *converged*<br>
<br>
<br>
<br>
<br>
---------Individual total energies for all
states:----------<br>
DRT #1 state # 1 wt 0.333 total energy=
-613.836097815, rel.<br>
(eV)= 0.000000<br>
DRT #1 state # 2 wt 0.333 total energy=
-613.635424446, rel.<br>
(eV)= 5.460603<br>
DRT #1 state # 3 wt 0.333 total energy=
-613.593851944, rel.<br>
(eV)= 6.591848<br>
<br>
<br>
</span>
*ciudgls:*<br>
*<span class=""><br>
*<br>
mr-sdci convergence criteria satisfied after181
iterations.<br>
<br>
final mr-sdci convergence information:<br>
<br>
iter root energy deltae
apxde residual<br>
rtol<br>
---- ---- -------------- ----------
---------- ----------<br>
----------<br>
mr-sdci #181 1 -613.8655143999 4.9738E-14
0.0000E+00 3.7236E-05<br>
1.0000E-04<br>
mr-sdci #181 2 -613.6690342373 1.1902E-12
0.0000E+00 5.4176E-05<br>
1.0000E-04<br>
mr-sdci #181 3 -613.6298858805 1.0740E-08
4.8369E-09 9.9104E-05<br>
1.0000E-04<br>
mr-sdci #181 4 -613.5719674422 1.5429E-06
0.0000E+00 1.0496E-01<br>
1.0000E-04<br>
mr-sdci #181 5 -613.5355183600 9.7344E-06
0.0000E+00 1.1223E-01<br>
1.0000E-04<br>
mr-sdci #181 6 -612.5233436311 -7.8729E-01
0.0000E+00 1.0204E+00<br>
1.0000E-04<br>
<br>
####################CIUDGINFO####################<br>
<br>
ci vector at position 1 energy= -613.865514399874<br>
ci vector at position 2 energy= -613.669034237320<br>
ci vector at position 3 energy= -613.629885880548<br>
<br>
</span>
*cigrdls:*<span class=""><br>
<br>
total mo core energy = 6.742927102283E+02<br>
<br>
1-e CI density read from file:<br>
cid1fl<br>
2-e CI density read from file:<br>
cid2fl<br>
<br>
ci 1-particle density file: fortran unit=12, name(<br>
5)=/home/zhen/Columbus/deprot-8-oxog/MRCI/LinearInterp/12-9-cas<br>
bummer (fatal):rdhcid: from sifrh1, ierr=
-1<br>
<br>
If you need my inputs etc, please let me know.<br>
<br>
I am quite stumped. I have a S1 optimization with the
same inputs that<br>
runs fine.<br>
<br>
Best,<br>
Zhen<br>
<br>
<br>
On Mon, Feb 16, 2015 at 4:39 AM, Felix Plasser<br>
</span>
<div>
<div class="h5">
<<a moz-do-not-send="true"
href="mailto:felix.plasser@univie.ac.at"
target="_blank">felix.plasser@univie.ac.at</a>
<mailto:<a moz-do-not-send="true"
href="mailto:felix.plasser@univie.ac.at"
target="_blank">felix.plasser@univie.ac.at</a>>>
wrote:<br>
<br>
Hi, I think this is the error you get if something
does not<br>
converge. What does it say in WORK/cigrdls?<br>
<br>
And did the MCSCF and MR-CI converge?<br>
<br>
Felix<br>
<br>
<br>
On 02/15/2015 05:18 PM, Zhen Lu wrote:<br>
</div>
</div>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div class="h5">
Hello Everyone,<br>
<br>
I am trying to run a geometry optimization on a
16 atom system. I<br>
am attempting to optimize a minimum on the 3rd
state (S2).<br>
<br>
When I run the optimization calculation, it
fails after the first<br>
iteration with the following error:<br>
<br>
Error occurred in cigrd.x errno=256<br>
*** Error occured! ***<br>
<br>
=== runc.error ===<br>
end of hernew<br>
IGNORING BNDCHK<br>
*** End of DALTON calculation ***<br>
end of mcdrt<br>
end of mcuft<br>
end of mcscf<br>
end of mcpc<br>
end of mcpc<br>
end of mcpc<br>
end of cidrt<br>
prnopt= 0<br>
end of tran<br>
global arrays: 1677270 (
12.80 MB)<br>
vdisk: 0 (
0.00 MB)<br>
drt: 59999994 (
228.88 MB)<br>
================================================================================<br>
using 1 npartitions of
size<br>
1 .<br>
pliste= 0<br>
using 1 npartitions of
size<br>
1 .<br>
pliste= 0<br>
Main memory management:<br>
global 1 DP per process<br>
vdisk 0 DP per process<br>
stack 0 DP per process<br>
core 1048575999 DP per process<br>
<br>
intermediate da file sorting parameters:<br>
nbuk= 2 lendar= 32767 nipbk= 21844
nipsg=1048390200<br>
waiting after driverwrap .... 0<br>
Allocating 1048575999 for ci step
...<br>
bummer (warning):inf%bufszi too small ...
resetting to<br>
30317<br>
end of ciudg<br>
numv1= 1274<br>
end of cipc<br>
end of cidrt<br>
prnopt= 0<br>
end of tran<br>
allocate: status= 0<br>
bummer (fatal):rdhcid: from sifrh1, ierr=
-1<br>
bummer<br>
===================================<br>
<br>
<br>
Can anyone tell me what this means? I am running
the latest<br>
version of Columbus 7 (april 2014)<br>
<br>
Thanks,<br>
Zhen<br>
<br>
<br>
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</blockquote>
<span class="">
<br>
--<br>
Felix Plasser<br>
Institute for Theoretical Chemistry<br>
University of Vienna<br>
Währingerstr. 17/403<br>
1090 Wien<br>
</span>
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href="mailto:felix.plasser@univie.ac.at" target="_blank">felix.plasser@univie.ac.at</a>
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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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