[Columbus] cigrd error bummer (fatal):rdhcid: from sifrh1, ierr=
hans.lischka at univie.ac.at
hans.lischka at univie.ac.at
Tue Feb 17 11:11:59 EST 2015
Dear Zhen,
I have also problems opening your tar file. Please recheck and send it
again.
Regards, Hans
On 2/16/2015 9:56 AM, Zhen Lu wrote:
> Dear Hans,
>
> 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.
>
> Thank You,
> Zhen
>
> On Mon, Feb 16, 2015 at 10:47 AM, <hans.lischka at univie.ac.at
> <mailto:hans.lischka at univie.ac.at>> wrote:
>
> Hi Zhen,
>
> 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.
>
> Bets regards, Hans
>
> On 2/16/2015 9:07 AM, Zhen Lu wrote:
>
> Hi Felix,
>
> Thanks for the quiz response.
>
> I checked, and my MRCI and CASSCF both are converged.
>
> *mcscfls:*
> *
> *
> all mcscf convergence criteria are satisfied.
>
> final mcscf convergence values:
> iter= 2 emc= -613.6884580682 demc=-1.0232E-12 wnorm=
> 6.0902E-07
> knorm= 1.0599E-08 apxde= 2.7929E-15 *converged*
>
>
>
>
> ---------Individual total energies for all states:----------
> DRT #1 state # 1 wt 0.333 total energy= -613.836097815,
> rel.
> (eV)= 0.000000
> DRT #1 state # 2 wt 0.333 total energy= -613.635424446,
> rel.
> (eV)= 5.460603
> DRT #1 state # 3 wt 0.333 total energy= -613.593851944,
> rel.
> (eV)= 6.591848
>
>
> *ciudgls:*
> *
> *
> mr-sdci convergence criteria satisfied after181 iterations.
>
> final mr-sdci convergence information:
>
> iter root energy deltae apxde
> residual
> rtol
> ---- ---- -------------- ---------- ----------
> ----------
> ----------
> mr-sdci #181 1 -613.8655143999 4.9738E-14 0.0000E+00
> 3.7236E-05
> 1.0000E-04
> mr-sdci #181 2 -613.6690342373 1.1902E-12 0.0000E+00
> 5.4176E-05
> 1.0000E-04
> mr-sdci #181 3 -613.6298858805 1.0740E-08 4.8369E-09
> 9.9104E-05
> 1.0000E-04
> mr-sdci #181 4 -613.5719674422 1.5429E-06 0.0000E+00
> 1.0496E-01
> 1.0000E-04
> mr-sdci #181 5 -613.5355183600 9.7344E-06 0.0000E+00
> 1.1223E-01
> 1.0000E-04
> mr-sdci #181 6 -612.5233436311 -7.8729E-01 0.0000E+00
> 1.0204E+00
> 1.0000E-04
>
> ####################CIUDGINFO#__###################
>
> ci vector at position 1 energy= -613.865514399874
> ci vector at position 2 energy= -613.669034237320
> ci vector at position 3 energy= -613.629885880548
>
> *cigrdls:*
>
> total mo core energy = 6.742927102283E+02
>
> 1-e CI density read from file:
> cid1fl
> 2-e CI density read from file:
> cid2fl
>
> ci 1-particle density file: fortran unit=12, name(
> 5)=/home/zhen/Columbus/deprot-__8-oxog/MRCI/LinearInterp/12-9-__cas
> bummer (fatal):rdhcid: from sifrh1, ierr= -1
>
> If you need my inputs etc, please let me know.
>
> I am quite stumped. I have a S1 optimization with the same
> inputs that
> runs fine.
>
> Best,
> Zhen
>
>
> On Mon, Feb 16, 2015 at 4:39 AM, Felix Plasser
> <felix.plasser at univie.ac.at <mailto:felix.plasser at univie.ac.at>
> <mailto:felix.plasser at univie.__ac.at
> <mailto:felix.plasser at univie.ac.at>>> wrote:
>
> Hi, I think this is the error you get if something does not
> converge. What does it say in WORK/cigrdls?
>
> And did the MCSCF and MR-CI converge?
>
> Felix
>
>
> On 02/15/2015 05:18 PM, Zhen Lu wrote:
>
> Hello Everyone,
>
> 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).
>
> When I run the optimization calculation, it fails after
> the first
> iteration with the following error:
>
> Error occurred in cigrd.x errno=256
> *** Error occured! ***
>
> === runc.error ===
> end of hernew
> IGNORING BNDCHK
> *** End of DALTON calculation ***
> end of mcdrt
> end of mcuft
> end of mcscf
> end of mcpc
> end of mcpc
> end of mcpc
> end of cidrt
> prnopt= 0
> end of tran
> global arrays: 1677270 (
> 12.80 MB)
> vdisk: 0 (
> 0.00 MB)
> drt: 59999994 (
> 228.88 MB)
>
> ==============================__==============================__====================
> using 1 npartitions of size
> 1 .
> pliste= 0
> using 1 npartitions of size
> 1 .
> pliste= 0
> Main memory management:
> global 1 DP per process
> vdisk 0 DP per process
> stack 0 DP per process
> core 1048575999 DP per process
>
> intermediate da file sorting parameters:
> nbuk= 2 lendar= 32767 nipbk= 21844 nipsg=1048390200
> waiting after driverwrap .... 0
> Allocating 1048575999 for ci step ...
> bummer (warning):inf%bufszi too small ... resetting to
> 30317
> end of ciudg
> numv1= 1274
> end of cipc
> end of cidrt
> prnopt= 0
> end of tran
> allocate: status= 0
> bummer (fatal):rdhcid: from sifrh1, ierr=
> -1
> bummer
> ==============================__=====
>
>
> Can anyone tell me what this means? I am running the latest
> version of Columbus 7 (april 2014)
>
> Thanks,
> Zhen
>
>
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>
> --
> Felix Plasser
> Institute for Theoretical Chemistry
> University of Vienna
> Währingerstr. 17/403
> 1090 Wien
> felix.plasser at univie.ac.at <mailto:felix.plasser at univie.ac.at>
> <mailto:felix.plasser at univie.__ac.at
> <mailto:felix.plasser at univie.ac.at>>
> http://homepage.univie.ac.at/__felix.plasser/
> <http://homepage.univie.ac.at/felix.plasser/>
> Tel.: +43-1-4277-52761 <tel:%2B43-1-4277-52761>
>
>
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