Vera,<br><br> 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.<br><br>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....<br>
<br>1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992<br><br><br> Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.88D-06<br><br> CCSD(T) terms to be evaluated (factor= 1.000)<br>
<br><br> Number of core orbitals: 12 ( 12 )<br> Number of closed-shell orbitals: 35 ( 35 )<br> Number of external orbitals: 203 ( 203 )<br><br> Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)<br>
<br> Number of N-1 electron functions: 35<br> Number of N-2 electron functions: 630<br> Number of singly external CSFs: 7105<br> Number of doubly external CSFs: 25244065<br> Total number of CSFs: 25251171<br>
<br> Length of J-op integral file: 0.00 MB<br> Length of K-op integral file: 4.31 MB<br> Length of 3-ext integral record: 0.00 MB<br><br> Memory could be reduced to 373.59 Mwords without degradation in triples<br>
<br> Integral transformation finished. Total CPU: 95.10 sec, npass= 1 Memory used: 345.98 MW<br><br> Reference energy: -602.92362561<br><br> MP2 singlet pair energy: -1.14770954<br> MP2 triplet pair energy: -0.71525453<br>
MP2 correlation energy: -1.86296407<br> MP2 total energy: -604.78658968<br><br> SCS-MP2 correlation energy: -1.82229871 (PS= 1.200000 PT= 0.333333)<br> SCS-MP2 total energy: -604.74592432<br>
<br> ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME<br> 1 1.59527896 -1.93860710 -604.86223271 -0.07564304 -0.02533128 0.11D-01 0.97D-02 1 1 157.02<br>
2 1.63846478 -1.94515387 -604.86877948 -0.00654676 -0.04596956 0.21D-03 0.16D-02 2 2 223.06<br> 3 1.65493953 -1.94617210 -604.86979771 -0.00101823 -0.00880815 0.19D-03 0.79D-04 3 3 288.65<br>
4 1.66080030 -1.94601957 -604.86964518 0.00015253 -0.00232322 0.17D-04 0.10D-04 4 4 354.67<br><br><br><br><div class="gmail_quote">On Wed, Feb 8, 2012 at 2:41 PM, Kirk Peterson <span dir="ltr"><<a href="mailto:kipeters@wsu.edu">kipeters@wsu.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear Marcin and Vera,<br>
<br>
oops, you are exactly correct. I took too quick of a look!<br>
<br>
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.<br>
<br>
regards,<br>
<br>
-Kirk<br>
<br>
On Feb 8, 2012, at 11:47 AM, <<a href="mailto:andrzeja@chemia.uj.edu.pl">andrzeja@chemia.uj.edu.pl</a>> <<a href="mailto:andrzeja@chemia.uj.edu.pl">andrzeja@chemia.uj.edu.pl</a>> wrote:<br>
<br>
> Dear Vera and Kirk!<br>
><br>
> I think that this is not the case here. I am afraid that the triples<br>
> correction has not been started yet, because progress of the CCSD<br>
> iterations should be reported first.<br>
><br>
> I have come across such a behavior when I happened to declare insufficient<br>
> memory in the script I used to submit my job to PBS (queueing system).<br>
> Perhaps there is the reason the program seemingly stuck?<br>
><br>
> Yours sincerely<br>
> Marcin Andrzejak<br>
<div class="HOEnZb"><div class="h5">><br>
>> Dear Vera,<br>
>><br>
>> since your run has over 25 million amplitudes in the CCSD and it appears<br>
>> more than happy with the amount of memory you've given it, I would guess<br>
>> the program is still busy computing the (T) correction.<br>
>><br>
>> regards,<br>
>><br>
>> Kirk<br>
>><br>
>> On Feb 8, 2012, at 8:30 AM, Vera Cathrine wrote:<br>
>><br>
>>><br>
>>><br>
>>> Dear All,<br>
>>><br>
>>> I am having a problem in doing a CCSD(T) calculation on a closed shell<br>
>>> organic compound. My computation is being running for 3 days but it<br>
>>> seems to me that CCSD program doesn’t proceeds any more. The out has<br>
>>> been ended with this phrase:<br>
>>> CCSD(T): Memory could be reduced to 373.59 Mwords without degradation in<br>
>>> triples<br>
>>><br>
>>> Similar computations having 10e less than this were terminated normally<br>
>>> after a day. Is this a memory insufficiency problem? I have enclosed the<br>
>>> end of my out file in the following as well as input file.<br>
>>> Any help is greatly appreciated.<br>
>>><br>
>>> Cheers,<br>
>>> Vera<br>
>>><br>
>>> ***,A;<br>
>>> memory,900,m;<br>
>>> file,1,<a href="http://aa.int" target="_blank">aa.int</a>,new<br>
>>> file,2,aa.wfn,new<br>
>>> punch,aa.pun,new<br>
>>> gprint,basis,orbitals;<br>
>>> NOSYM<br>
>>> NOORIENT<br>
>>> geomtyp=xyz<br>
>>> geometry={<br>
>>> 26<br>
>>> GeomXYZ<br>
>>> N,0.00000000,0.00000000,0.00000000<br>
>>> C,0.00000000,0.00000000,1.45786474<br>
>>> C,1.44991959,0.00000000,1.91685508<br>
>>> O,2.36850912,-0.50546268,1.30992499<br>
>>> C,-0.71960795,-1.18941721,2.15398183<br>
>>> C,-2.22179754,-1.24787204,1.85676063<br>
>>> C,-2.91068730,-2.40640385,2.58056516<br>
>>> N,-4.33324700,-2.44179523,2.25783927<br>
>>> C,-5.08029466,-3.55086975,2.64056866<br>
>>> N,-4.51300286,-4.58562769,3.14364133<br>
>>> N,-6.45385335,-3.34903745,2.42521674<br>
>>> O,1.60148567,0.58012548,3.12963909<br>
>>> H,0.64825613,-0.71098618,-0.33087949<br>
>>> H,-0.46221079,0.92939500,1.81434672<br>
>>> H,-0.23920749,-2.12354995,1.83381404<br>
>>> H,-0.56721138,-1.10679692,3.23744981<br>
>>> H,-2.68553993,-0.29553420,2.15518138<br>
>>> H,-2.39755854,-1.35835047,0.77948573<br>
>>> H,-2.48480325,-3.36455665,2.27289605<br>
>>> H,-2.74325326,-2.33234806,3.66631004<br>
>>> H,-4.81573107,-1.56642186,2.4 2503588<br>
>>> H,-5.18329985,-5.34569601,3.26237112<br>
>>> H,-6.66545751,-2.86315882,1.56124733<br>
>>> H,-7.00571150,-4.19109467,2.52018770<br>
>>> H,-0.92383818,-0.22028070,-0.35847908<br>
>>> H,2.54037374,0.48067585,3.36298443<br>
>>> }<br>
>>><br>
>>> cartesian<br>
>>> basis=6-31g++(d,p)<br>
>>> hf<br>
>>> ccsd(t)<br>
>>> ---<br>
>>><br>
>>><br>
>>><br>
>>><br>
>>> 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel,<br>
>>> H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992<br>
>>><br>
>>><br>
>>> Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.88D-06<br>
>>><br>
>>> CCSD(T) terms to be evaluated (factor= 1.000)<br>
>>><br>
>>><br>
>>> Number of core orbitals: 12 ( 12 )<br>
>>> Number of closed-shell orbitals: 35 ( 35 )<br>
>>> Number of external orbitals: 203 ( 203 )<br>
>>><br>
>>> Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL<br>
>>> (state 1.1)<br>
>>><br>
>>> Number of N-1 electron functions: 35<br>
>>> Number of N-2 electron functions: 630<br>
>>> Number of singly external CSFs: 7105<br>
>>> Number of doubly external CSFs: 25244065<br>
>>> Total number of CSFs: 25251171<br>
>>><br>
>>> Length of J-op integral file: 0.00 MB<br>
>>> Length of K-op integral file: 4.31 MB<br>
>>> Length of 3-ext integral record: 0.00 MB<br>
>>><br>
>>> Memory could be reduced to 373.59 Mwords without degradation in triples<br>
>>><br>
>>> _______________________________________________<br>
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>>> <a href="http://www.molpro.net/mailman/listinfo/molpro-user" target="_blank">http://www.molpro.net/mailman/listinfo/molpro-user</a><br>
>><br>
>> _______________________________________________<br>
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><br>
><br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br>Regards,<br>Neeraj.<br><br><br>