[Columbus] cigrd error bummer (fatal):rdhcid: from sifrh1, ierr=
Zhen Lu
zhl146 at gmail.com
Mon Feb 16 10:56:57 EST 2015
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> 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>> 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
>>
>>
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>>
>>
>>
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>
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