[Columbus] cigrd error bummer (fatal):rdhcid: from sifrh1, ierr=

[Zhen Lu]

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>
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 listColumbus at lists.osc.eduhttps://lists.osu.edu/mailman/listinfo/columbus
>
>
> --
> Felix Plasser
> Institute for Theoretical Chemistry
> University of Vienna
> Währingerstr. 17/403
> 1090 Wienfelix.plasser at univie.ac.athttp://homepage.univie.ac.at/felix.plasser/
> Tel.: +43-1-4277-52761
>
>
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> Columbus mailing list
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>
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