<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 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#<u></u>###################<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-<u></u>8-oxog/MRCI/LinearInterp/12-9-<u></u>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 href="mailto:felix.plasser@univie.ac.at" target="_blank">felix.plasser@univie.ac.at</a> <mailto:<a href="mailto:felix.plasser@univie.ac.at" target="_blank">felix.plasser@univie.<u></u>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>
==============================<u></u>==============================<u></u>====================<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>
==============================<u></u>=====<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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<br>
--<br>
Felix Plasser<br>
Institute for Theoretical Chemistry<br>
University of Vienna<br>
Währingerstr. 17/403<br>
1090 Wien<br></span>
<a href="mailto:felix.plasser@univie.ac.at" target="_blank">felix.plasser@univie.ac.at</a> <mailto:<a href="mailto:felix.plasser@univie.ac.at" target="_blank">felix.plasser@univie.<u></u>ac.at</a>><span class=""><br>
<a href="http://homepage.univie.ac.at/felix.plasser/" target="_blank">http://homepage.univie.ac.at/<u></u>felix.plasser/</a><br>
Tel.: <a href="tel:%2B43-1-4277-52761" value="+431427752761" target="_blank">+43-1-4277-52761</a><br>
<br>
<br>
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