ccsd(t) C1 structre geometry optimization error

[Olga Dmitrenko]

Elena,

Both servers are SGIs with IRIX. For sure, it looks like it's a  disk limit
problem. But why I've been able to go through first step (rhf) using old
version of molpro? I've got new error msg at the step of ccsd(t):


1PROGRAM * CCSD (Closed-shell coupled cluster)     Authors: C. Hampel, H.-J.
Wer
ner, 1991, M. Deegan, P.J. Knowles, 1992


 NUMBER OF OCCUPIED ORBITALS NOT CONSISTENT WITH NUMBER OF ELECTRONS FOR
CCSD:
  61     8

 ERROR EXIT


 ***********************************************************************
***************************************************
 DATASETS  *  I ENTRIES      LENGTH      RECORD NAMES
              1      17   151710133     500      600      700      900
950
    1000     1050     1100     1400     1410
                                        VAR    BASINP    GEOM    SYMINP
ZMAT
    DATA     BASIS      S        T        V
                                       1200     1210     1080     1600
1650
    1300     1700
                                        H0       H01     AOSYM     SMH
MOLCAS
    ERIS     OPER

              2       4      219328     500     1000     1050     2100
                                        VAR     DATA     BASIS     RHF

 PROGRAMS   *      CCSD(T)   RHF-SCF       INT
 CPU TIMES  *         0.00   1429.08    554.52
 REAL TIME  *    76 MIN,14.87 SEC     CPU TIME *    33 MIN, 3.71 SEC     I/O
TIM
E *    43 MIN,33.90 SEC
 ***************************************************************************
****
***************************************************

----------
>From: Elena Jakubikova <elena at lamar.ColoState.EDU>
>To: Olga Dmitrenko <odmitr at UDel.Edu>
>Cc: Aleksey Kuznetsov <kuznetsov at cc.usu.edu>, molpro-user at molpro.net
>Subject: Re: ccsd(t) C1 structre geometry optimization error
>Date: Thu, Jan 30, 2003, 4:56 PM
>

> Olga,
>
> is it possible that the first server you used to run Aleksey's job runs
> Red Hat Linux and the other one is using some different operating
> system? There is an issue with the support for large files (2GB and
> larger) under RH Linux which seems to be Aleksey's problem. I think the
> temporary file that stores the integrals just reached 2GB limit in his
> calculation - that's why the error message.
>
> Elena
>
> On Thu, 30 Jan 2003, Olga Dmitrenko wrote:
>
>> Dear Aleksey,
>>
>> I wrote you that when I used molpro version 2000.1, I've got the
>> same error msg for your job.
>>
>> It's not problem of disk.
>>
>> Then I went to another server which still has version 98.1, your job is
>> running. At the momen t it does RHF-SCF (OPEN SHELL) iterations.
>>
>> Best regards,
>> Olga Dmitrenko
>>
>> *******************************************
>> * Dr. Olga Dmitrenko
>> * Department of Chemistry and Biochemistry
>> * University of Delaware, Newark
>> * Delaware 19716, USA
>> *******************************************
>>
>> ----------
>> >From: Aleksey Kuznetsov <kuznetsov at cc.usu.edu>
>> >To: <molpro-user at molpro.net>
>> >Subject: ccsd(t) C1 structre geometry optimization error
>> >Date: Wed, Jan 29, 2003, 10:43 PM
>> >
>>
>> > Dear Molpro users,
>> >
>> > I'm trying to perform ccsd(t) geometry optimization and frequency
>> > calculations for li3al4- structure with C1 symmetry. Input file looks like
>> > this:
>> >
>> >  ***,li3al4-Cs_butterfly,
>> >  memory,80,m
>> >  gprint,basis,orbital
>> >  geomtyp=xyz
>> >  geometry={nosym;
>> >  7
>> >  This Li3Al4-butterfly structure
>> >  Al,0.3596668819,-0.427279092,1.2918672482
>> >  Al,0.3855193239,-0.5221602827,-1.3691583215
>> >  Al,-1.3326860078,-1.9691921155,0.0089143085
>> >  Al,0.7524128566,1.850531256,-0.0455627355
>> >  Li,-1.8588311025,0.9288599899,0.633823052
>> >  Li,0.3117413463,1.9448898006,2.543549272
>> >  Li,0.8324665195,1.7546845577,-2.6836344894
>> >  }
>> >  basis=6-311+G*
>> >  rhf;
>> >  ccsd(t);
>> >  optg;
>> >  freq,
>> >  print,low,imag
>> >  put,molden,li3al4-butterfly_ccsdt_optGF.molden
>> >
>> >
>> > However, the jobs terminated and quit with this error message:
>> >
>> >
>> >  Eigenvalues of metric
>> >
>> >          1 0.574E-04 0.769E-04 0.159E-03 0.171E-03 0.242E-03 0.339E-03
>> > 0.409E-03 0.462E-03
>> >
>> > wrabsf: Error in writing to file T1100023226.TMP (unit 11), 8192 words at
>> > word offset 268431360
>> >
>> >  ERROR EXIT
>> >
>> >
>> >
***************************************************************************
>> > *******************************************************
>> > wrabsf: Error in writing to file T1100023226.TMP (unit 11), 8192 words at
>> > word offset 268431360
>> >
>> >  ERROR EXIT
>> >
>> >  RECURSIVE CALL OF ERROR HANDLER, FILE INFORMATION MAY BE LOST
>> >
>> >  EMERGENCY STOP
>> >
>> >
>> > Could anybody please help me with this calculation? I cannot understand
>> > where error could be hidden.
>> >
>> > Thank you very much in advance.
>> >
>> > Sincerely,
>> > Aleksey Kuznetsov.
>>