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wan323金蟲 (初入文壇)
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[求助]
QCISD,出現(xiàn)913錯(cuò)誤，804錯(cuò)誤怎么解決
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請(qǐng)各位大俠幫忙，謝謝 %NProcShared=8 Will use up to 8 processors via shared memory. %LindaWorker=ibnode30, SetLPE: input flags="" SetLPE: new flags=" -nodelist 'ibnode30'" Will use up to 1 processors via Linda. --------------------------- #p freq QCISD(T)/6-31g(d,p) Iteration Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 534 NAB= 182 NAA= 91 NBB= 78. Norm of the A-vectors is 2.5592780D-01 conv= 1.00D-05. RLE energy= -0.7609592144 DE(Corr)= -0.77840039 E(CORR)= -620.31367058 Delta= 1.26D-03 NORM(A)= 0.19591736D+02 Iteration Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 534 NAB= 182 NAA= 91 NBB= 78. Norm of the A-vectors is 2.8756970D+01 conv= 1.00D-05. RLE energy= -0.7768030192 DE(Corr)= -0.72597041 E(CORR)= -620.26124060 Delta= 5.24D-02 NORM(A)= 0.21821791D+01 Iteration Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 534 NAB= 182 NAA= 91 NBB= 78. Norm of the A-vectors is 9.4214705D-01 conv= 1.00D-05. RLE energy= -0.7760822065 DE(Corr)= -0.77546057 E(CORR)= -620.31073076 Delta=-4.95D-02 NORM(A)= 0.18042638D+01 Iteration Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 534 NAB= 182 NAA= 91 NBB= 78. Norm of the A-vectors is 3.7636486D-01 conv= 1.00D-05. RLE energy= -0.7754231320 DE(Corr)= -0.77591076 E(CORR)= -620.31118095 Delta=-4.50D-04 NORM(A)= 0.15228220D+01 Iteration Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 534 NAB= 182 NAA= 91 NBB= 78. Norm of the A-vectors is 3.7900126D-01 conv= 1.00D-05. RLE energy= -0.7770210122 DE(Corr)= -0.77678941 E(CORR)= -620.31205960 Delta=-8.79D-04 NORM(A)= 0.14445430D+01 Iteration Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 534 NAB= 182 NAA= 91 NBB= 78. Norm of the A-vectors is 4.0610827D-01 conv= 1.00D-05. RLE energy= -0.7765028181 DE(Corr)= -0.77587853 E(CORR)= -620.31114872 Delta= 9.11D-04 NORM(A)= 0.15303685D+01 Iteration Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 534 NAB= 182 NAA= 91 NBB= 78. Norm of the A-vectors is 1.1378174D-01 conv= 1.00D-05. RLE energy= -0.7765309696 DE(Corr)= -0.77659335 E(CORR)= -620.31186354 Delta=-7.15D-04 NORM(A)= 0.15213977D+01 Iteration Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 534 NAB= 182 NAA= 91 NBB= 78. Norm of the A-vectors is 7.9972712D-02 conv= 1.00D-05. RLE energy= -0.7766922324 DE(Corr)= -0.77659894 E(CORR)= -620.31186913 Delta=-5.59D-06 NORM(A)= 0.14848231D+01 Iteration Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 534 NAB= 182 NAA= 91 NBB= 78. Norm of the A-vectors is 8.8813604D-02 conv= 1.00D-05. RLE energy= -0.7762376043 DE(Corr)= -0.77661904 E(CORR)= -620.31188923 Delta=-2.01D-05 NORM(A)= 0.13935894D+01 Iteration Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 534 NAB= 182 NAA= 91 NBB= 78. Norm of the A-vectors is 2.1075319D-01 conv= 1.00D-05. RLE energy= -0.7767595136 DE(Corr)= -0.77692720 E(CORR)= -620.31219739 Delta=-3.08D-04 NORM(A)= 0.14388209D+01 Iteration Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 534 NAB= 182 NAA= 91 NBB= 78. Norm of the A-vectors is 7.1659453D-02 conv= 1.00D-05. RLE energy= -0.7765172923 DE(Corr)= -0.77652357 E(CORR)= -620.31179376 Delta= 4.04D-04 NORM(A)= 0.14253439D+01 ************* *MAX. CYCLES* ************* Dominant configurations: *********************** Spin Case I J A B Value AA 16 24 0.138956D+00 AA 20 24 -0.209302D+00 AA 22 24 -0.206297D+00 BB 16 23 0.131903D+00 BB 20 24 -0.489793D+00 BB 22 23 0.441008D+00 ABAB 16 16 24 23 0.116889D+00 ABAB 22 22 24 23 0.110197D+00 Largest amplitude= 4.90D-01 Error termination via Lnk1e in /scratch/g09/l913.exe at Thu May 30 15:03:52 2013. Job cpu time: 0 days 0 hours 46 minutes 0.2 seconds. File lengths (MBytes): RWF= 216 Int= 0 D2E= 0 Chk= 1 Scr= 1 我用#p freq QCISD(maxcyc=512)/6-31g(d,p)修改，還是913 Iteration Nr. 508 ********************** DD1Dir will call FoFMem 1 times, MxPair= 534 NAB= 182 NAA= 91 NBB= 78. Norm of the A-vectors is 3.7213966D-02 conv= 1.00D-06. RLE energy= -0.7764306634 DE(Corr)= -0.77626322 E(CORR)= -620.31153341 Delta= 3.14D-04 NORM(A)= 0.14357545D+01 Iteration Nr. 509 ********************** DD1Dir will call FoFMem 1 times, MxPair= 534 NAB= 182 NAA= 91 NBB= 78. Norm of the A-vectors is 7.0232790D-02 conv= 1.00D-06. RLE energy= -0.7762732570 DE(Corr)= -0.77639921 E(CORR)= -620.31166940 Delta=-1.36D-04 NORM(A)= 0.14404364D+01 Iteration Nr. 510 ********************** DD1Dir will call FoFMem 1 times, MxPair= 534 NAB= 182 NAA= 91 NBB= 78. Norm of the A-vectors is 1.3664797D-02 conv= 1.00D-06. RLE energy= -0.7763049946 DE(Corr)= -0.77629070 E(CORR)= -620.31156089 Delta= 1.09D-04 NORM(A)= 0.14403297D+01 Iteration Nr. 511 ********************** DD1Dir will call FoFMem 1 times, MxPair= 534 NAB= 182 NAA= 91 NBB= 78. Norm of the A-vectors is 9.3428885D-03 conv= 1.00D-06. RLE energy= -0.7762959350 DE(Corr)= -0.77629711 E(CORR)= -620.31156730 Delta=-6.41D-06 NORM(A)= 0.14401801D+01 Iteration Nr. 512 ********************** DD1Dir will call FoFMem 1 times, MxPair= 534 NAB= 182 NAA= 91 NBB= 78. Norm of the A-vectors is 1.8824723D-02 conv= 1.00D-06. RLE energy= -0.7759440941 DE(Corr)= -0.77634313 E(CORR)= -620.31161332 Delta=-4.60D-05 NORM(A)= 0.14470519D+01 ************* *MAX. CYCLES* ************* Dominant configurations: *********************** Spin Case I J A B Value AA 16 24 0.137841D+00 AA 20 24 -0.224547D+00 AA 22 24 -0.131570D+00 BB 16 23 0.129216D+00 BB 20 24 -0.501844D+00 BB 22 23 0.456513D+00 ABAB 16 16 24 23 0.117228D+00 ABAB 22 22 24 23 0.105622D+00 Largest amplitude= 5.02D-01 Error termination via Lnk1e in /scratch/g09/l913.exe at Thu May 30 21:42:02 2013. Job cpu time: 0 days 7 hours 44 minutes 57.2 seconds. File lengths (MBytes): RWF= 224 Int= 0 D2E= 0 Chk= 1 Scr= 1 我又修改后出現(xiàn)804 %NProcShared=8 Will use up to 8 processors via shared memory. %LindaWorker=ibnode22, SetLPE: input flags="" SetLPE: new flags=" -nodelist 'ibnode22'" Will use up to 1 processors via Linda. ---------------------------------------------- #p freq QCISD(T)(maxcyc=200)/6-31g(d,p) scf=qc Open-shell transformation, MDV= 33554432 ITran=4 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 14 LenV= 33272198 LASXX= 2540566 LTotXX= 2540566 LenRXX= 2540566 LTotAB= 2733150 MaxLAS= 3748500 LenRXY= 3748500 NonZer= 5081132 LenScr= 8380416 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 14669482 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 8 JobTyp=1 Pass 1: I= 1 to 14. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Begin second half transformation for I= 10. Begin second half transformation for I= 10. Complete sort for second half transformation. Second half transformation complete. ModeAB= 2 MOrb= 13 LenV= 33272198 LASXX= 2387229 LTotXX= 2387229 LenRXX= 3480750 LTotAB= 1696227 MaxLAS= 3480750 LenRXY= 1696227 NonZer= 4774458 LenScr= 7873536 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 13050513 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 8 JobTyp=2 Pass 1: I= 1 to 13. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Begin second half transformation for I= 10. Begin second half transformation for I= 10. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3093542840D-01 E2= -0.9474673602D-01 alpha-beta T2 = 0.1464870800D+00 E2= -0.4650077876D+00 beta-beta T2 = 0.2700314670D-01 E2= -0.8249692468D-01 ANorm= 0.1097463282D+01 E2 = -0.6422514483D+00 EUMP2 = -0.62024300316445D+03 (S**2,0)= 0.20189D+01 (S**2,1)= 0.19380D+01 E(PUHF)= -0.61964090235D+03 E(PMP2)= -0.62028230212D+03 Leave Link 804 at Mon Jun 3 10:38:30 2013, MaxMem= 33554432 cpu: 27.4 |
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