[molpro-user] CCSD(T): Memory could be reduced to 373.59 Mwords without degradation in triples
Neeraj Rai
neerajrai at gmail.com
Wed Feb 8 22:34:43 GMT 2012
Vera,
It seems that there is probably some problem with your system. Without
more details on what type of system you have memory/disk space/code version
etc. it is difficult to comment.
Here is quick output based on your input (molpro version 2010.1). As you
can see it is proceeding normally. Each iteration at CCSD level taking less
than 1.5 minutes....
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
Integral transformation finished. Total CPU: 95.10 sec, npass= 1 Memory
used: 345.98 MW
Reference energy: -602.92362561
MP2 singlet pair energy: -1.14770954
MP2 triplet pair energy: -0.71525453
MP2 correlation energy: -1.86296407
MP2 total energy: -604.78658968
SCS-MP2 correlation energy: -1.82229871 (PS= 1.200000 PT=
0.333333)
SCS-MP2 total energy: -604.74592432
ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE
DEN1 VAR(S) VAR(P) DIIS TIME
1 1.59527896 -1.93860710 -604.86223271 -0.07564304
-0.02533128 0.11D-01 0.97D-02 1 1 157.02
2 1.63846478 -1.94515387 -604.86877948 -0.00654676
-0.04596956 0.21D-03 0.16D-02 2 2 223.06
3 1.65493953 -1.94617210 -604.86979771 -0.00101823
-0.00880815 0.19D-03 0.79D-04 3 3 288.65
4 1.66080030 -1.94601957 -604.86964518 0.00015253
-0.00232322 0.17D-04 0.10D-04 4 4 354.67
On Wed, Feb 8, 2012 at 2:41 PM, Kirk Peterson <kipeters at wsu.edu> wrote:
> 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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> >>> Molpro-user at molpro.net
> >>> http://www.molpro.net/mailman/listinfo/molpro-user
> >>
> >> _______________________________________________
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> >
> >
>
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--
Regards,
Neeraj.
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