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

[Felix Plasser]

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
http://homepage.univie.ac.at/felix.plasser/
Tel.: +43-1-4277-52761

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