[molpro-user] CCSD(T): Memory could be reduced to 373.59 Mwords without degradation in triples]

[andrzeja at chemia.uj.edu.pl]

Dear Vera and Kirk!

I think that this is not the case here. I am afraid that the triples
correction has not been started yet, because progress of the CCSD
iterations should be reported first.

I have come across such a behavior when I happened to declare insufficient
memory in the script I used to submit my job to PBS (queueing system).
Perhaps there is the reason the program seemingly stuck?

Yours sincerely
Marcin Andrzejak

> Dear Vera,
>
> since your run has over 25 million amplitudes in the CCSD and it appears
> more than happy with the amount of memory you've given it, I would guess
> the program is still busy computing the (T) correction.
>
> regards,
>
> Kirk
>
> On Feb 8, 2012, at 8:30 AM, Vera Cathrine wrote:
>
>>
>>
>> Dear All,
>>
>> I am having a problem in doing a CCSD(T) calculation on a closed shell
>> organic compound. My computation is being running for 3 days but it
>> seems to me that  CCSD program doesn’t proceeds any more. The out has
>> been ended with this phrase:
>> CCSD(T): Memory could be reduced to 373.59 Mwords without degradation in
>> triples
>>
>> Similar computations having 10e less than this were terminated normally
>> after a day. Is this a memory insufficiency problem? I have enclosed the
>> end of my out file in the following as well as input file.
>> Any help is greatly appreciated.
>>
>> Cheers,
>> Vera
>>
>> ***,A;
>>  memory,900,m;
>>  file,1,aa.int,new
>>  file,2,aa.wfn,new
>>  punch,aa.pun,new
>>  gprint,basis,orbitals;
>>  NOSYM
>>  NOORIENT
>>  geomtyp=xyz
>>  geometry={
>>  26
>>  GeomXYZ
>>  N,0.00000000,0.00000000,0.00000000
>>  C,0.00000000,0.00000000,1.45786474
>>  C,1.44991959,0.00000000,1.91685508
>>  O,2.36850912,-0.50546268,1.30992499
>>  C,-0.71960795,-1.18941721,2.15398183
>>  C,-2.22179754,-1.24787204,1.85676063
>>  C,-2.91068730,-2.40640385,2.58056516
>>  N,-4.33324700,-2.44179523,2.25783927
>>  C,-5.08029466,-3.55086975,2.64056866
>>  N,-4.51300286,-4.58562769,3.14364133
>>  N,-6.45385335,-3.34903745,2.42521674
>>  O,1.60148567,0.58012548,3.12963909
>>  H,0.64825613,-0.71098618,-0.33087949
>>  H,-0.46221079,0.92939500,1.81434672
>>  H,-0.23920749,-2.12354995,1.83381404
>>  H,-0.56721138,-1.10679692,3.23744981
>>  H,-2.68553993,-0.29553420,2.15518138
>>  H,-2.39755854,-1.35835047,0.77948573
>>  H,-2.48480325,-3.36455665,2.27289605
>>  H,-2.74325326,-2.33234806,3.66631004
>>  H,-4.81573107,-1.56642186,2.4 2503588
>>  H,-5.18329985,-5.34569601,3.26237112
>>  H,-6.66545751,-2.86315882,1.56124733
>>  H,-7.00571150,-4.19109467,2.52018770
>>  H,-0.92383818,-0.22028070,-0.35847908
>>  H,2.54037374,0.48067585,3.36298443
>>  }
>>
>>  cartesian
>>  basis=6-31g++(d,p)
>>  hf
>>  ccsd(t)
>>  ---
>>
>>
>>
>>
>> 1PROGRAM * CCSD (Closed-shell coupled cluster)     Authors: C. Hampel,
>> H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992
>>
>>
>>  Convergence thresholds:  THRVAR = 1.00D-08  THRDEN = 1.88D-06
>>
>>  CCSD(T)     terms to be evaluated (factor= 1.000)
>>
>>
>>  Number of core orbitals:          12 (  12 )
>>  Number of closed-shell orbitals:  35 (  35 )
>>  Number of external orbitals:     203 ( 203 )
>>
>>  Molecular orbitals read from record     2100.2  Type=RHF/CANONICAL
>> (state 1.1)
>>
>>  Number of N-1 electron functions:              35
>>  Number of N-2 electron functions:             630
>>  Number of singly external CSFs:              7105
>>  Number of doubly external CSFs:          25244065
>>  Total number of CSFs:                    25251171
>>
>>  Length of J-op  integral file:               0.00 MB
>>  Length of K-op  integral file:               4.31 MB
>>  Length of 3-ext integral record:             0.00 MB
>>
>>  Memory could be reduced to 373.59 Mwords without degradation in triples
>>
>> _______________________________________________
>> Molpro-user mailing list
>> Molpro-user at molpro.net
>> http://www.molpro.net/mailman/listinfo/molpro-user
>
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user