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【求助】用QCISD运算出错 望各位老大帮忙，急，谢谢！
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输入: %chk=CH2O+CH3CH2CH2.chk %mem=6MW %rwf=/g03w/scratch/22,2000mb,/g03w/scratch/23,2000mb,/g03w/scratch/24,2000mb %nproc=1 Will use up to 1 processors via shared memory. Default route: MaxDisk=2000MB ----------------------------- #p qcisd(full)/6-311g(d) freq --------------------------- 出错： JobTyp=2 Pass 1: I= 1 to 117. Complete sort for first half transformation. First half transformation complete. Begin second half transformation for I= 10. Begin second half transformation for I= 20. Begin second half transformation for I= 30. Begin second half transformation for I= 40. Begin second half transformation for I= 50. Begin second half transformation for I= 60. Begin second half transformation for I= 70. Begin second half transformation for I= 80. Begin second half transformation for I= 90. Begin second half transformation for I= 100. Begin second half transformation for I= 110. Complete sort for second half transformation. Second half transformation complete. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2910158038D-01 E2= -0.9700447270D-01 alpha-beta T2 = 0.1722670164D+00 E2= -0.6220267801D+00 beta-beta T2 = 0.2819389608D-01 E2= -0.8836083152D-01 ANorm= 0.1108856390D+01 E2= -0.8073920843D+00 EUMP2= -0.23233928757209D+03 (S**2,0)= 0.91619D+00 (S**2,1)= 0.86131D+00 E(PUHF)= -0.23154765038D+03 E(PMP2)= -0.23235248334D+03 Leave Link 804 at Fri Apr 04 10:37:49 2008, MaxMem= 6291456 cpu: 394.0 (Enter d:\G03W\l913.exe) CIDS: MDV= 6291456. Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Quadratic Configuration Interaction (QCISD) =========================================== Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** E(PMP3)= -0.23239610565D+03 MP4(R+Q)= 0.12434687D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.4796335D+00 conv= 1.00D-06. RLE energy= -0.8439616316 E3= -0.47419646D-01 EUMP3= -0.23238670722D+03 E4(DQ)= -0.63310426D-02 UMP4(DQ)= -0.23239303826D+03 E4(SDQ)= -0.16749374D-01 UMP4(SDQ)= -0.23240345659D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.84237704 E(CORR)= -232.37427253 NORM(A)= 0.11251009D+01 Iteration Nr. 2 ********************** Norm of the A-vectors is 6.0785493D-01 conv= 1.00D-06. RLE energy= -0.8738818868 DE(Corr)= -0.86858575 E(CORR)= -232.40048124 Delta=-2.62D-02 NORM(A)= 0.11401573D+01 Iteration Nr. 3 ********************** Norm of the A-vectors is 2.1038494D-01 conv= 1.00D-06. RLE energy= -0.8778691512 DE(Corr)= -0.87338263 E(CORR)= -232.40527811 Delta=-4.80D-03 NORM(A)= 0.11489300D+01 Iteration Nr. 4 ********************** Norm of the A-vectors is 1.3530614D-01 conv= 1.00D-06. RLE energy= -0.8796390850 DE(Corr)= -0.87817901 E(CORR)= -232.41007449 Delta=-4.80D-03 NORM(A)= 0.11552044D+01 Iteration Nr. 5 ********************** Norm of the A-vectors is 6.7100012D-02 conv= 1.00D-06. RLE energy= -0.8800904328 DE(Corr)= -0.87966284 E(CORR)= -232.41155833 Delta=-1.48D-03 NORM(A)= 0.11575812D+01 Iteration Nr. 6 ********************** Norm of the A-vectors is 3.0053607D-02 conv= 1.00D-06. RLE energy= -0.8798786792 DE(Corr)= -0.88000901 E(CORR)= -232.41190450 Delta=-3.46D-04 NORM(A)= 0.11578836D+01 Iteration Nr. 7 ********************** Norm of the A-vectors is 1.5966957D-02 conv= 1.00D-06. RLE energy= -0.8800306373 DE(Corr)= -0.88002681 E(CORR)= -232.41192230 Delta=-1.78D-05 NORM(A)= 0.11580591D+01 Iteration Nr. 8 ********************** No file to extend for IUnit= 1 -- out of disk space. Error termination in NtrErr: NtrErr called from NtrExt. 我把%rwf=/g03w/scratch/22,2000mb,/g03w/scratch/23,2000mb,/g03w/scratch/24,2000mb，改为%rwf=/g03w/scratch/22,2000mb,/g03w/scratch/23,2000mb,/g03w/scratch/24,2000mb，,/g03w/scratch/25,2000mb,/g03w/scratch/26,2000mb 他能多算一段时间，但还是出错，同样的错误，硬盘40g 。 望各位老大帮帮忙，谢谢！ |
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3楼2008-04-06 15:50:50
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