[Columbus] cigrd error bummer (fatal):rdhcid: from sifrh1, ierr=
hans.lischka at univie.ac.at
hans.lischka at univie.ac.at
Mon Feb 16 10:47:01 EST 2015
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>> 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
>>
>>
>> _______________________________________________
>> Columbus mailing list
>> Columbus at lists.osc.edu <mailto:Columbus at lists.osc.edu>
>> https://lists.osu.edu/mailman/listinfo/columbus
>
> --
> 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>
> http://homepage.univie.ac.at/felix.plasser/
> Tel.: +43-1-4277-52761
>
>
> _______________________________________________
> Columbus mailing list
> Columbus at lists.osc.edu <mailto:Columbus at lists.osc.edu>
> https://lists.osu.edu/mailman/listinfo/columbus
>
>
>
>
> _______________________________________________
> Columbus mailing list
> Columbus at lists.osc.edu
> https://lists.osu.edu/mailman/listinfo/columbus
>
More information about the Columbus
mailing list