[molpro-user] CCSD(T): Memory could be reduced to 373.59 Mwords without degradation in triples
kipeters at wsu.edu
Wed Feb 8 20:41:24 GMT 2012
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.
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.
>> 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 doesnt proceeds any more. The out has
>>> been ended with this phrase:
>>> CCSD(T): Memory could be reduced to 373.59 Mwords without degradation in
>>> 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.
>>> H,-4.81573107,-1.56642186,2.4 2503588
>>> 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
>> Molpro-user mailing list
>> Molpro-user at molpro.net
More information about the Molpro-user