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

[Kirk Peterson]

Dear Marcin and Vera,

oops, you are exactly correct. I took too quick of a look!

I've never seen this problem on my cluster before where I also run PBS/torque. However I never specify resource limits in my submit script.

regards,

-Kirk

On Feb 8, 2012, at 11:47 AM, <andrzeja at chemia.uj.edu.pl> <andrzeja at chemia.uj.edu.pl> wrote:

> 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
>>> 
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>> 
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