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【求助】Gaussian03运行问题！
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%chk=yibinben02.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ----------------------------------- #P opt B3LYP/6-311G** pop=(npa reg) Leave Link 401 at Mon Sep 01 10:48:11 2008, MaxMem= 6291456 cpu: 7.0 (Enter C:\G03W\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 174258 words used for storage of precomputed grid. IEnd= 385941 IEndB= 385941 NGot= 6291456 MDV= 5981448 LenX= 5981448 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -349.876933389939 DIIS: error= 3.99D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -349.876933389939 IErMin= 1 ErrMin= 3.99D-02 ErrMax= 3.99D-02 EMaxC= 1.00D-01 BMatC= 3.85D-01 BMatP= 3.85D-01 IDIUse=3 WtCom= 6.01D-01 WtEn= 3.99D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.232 Goal= None Shift= 0.000 GapD= 0.232 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.62D-03 MaxDP=1.51D-01 OVMax= 1.98D-01 已经运行30小时还没完成！请高手帮忙！ [ Last edited by zzgyb on 2008-9-11 at 13:34 ] |
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机子内存448M Error termination request processed by link 9999. Error termination via Lnk1e in C:\G03W\l9999.exe at Wed Sep 03 02:12:26 2008. Job cpu time: 1 days 10 hours 5 minutes 56.0 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 11 Scr= 1 错误信息： Severe Error Message #2061, Can't lock memory block for Additional Job list. Severe Error Message #2070, The processing of the last link ended abnormally . All processiing has been aborted. [ Last edited by chenjing4210 on 2008-9-3 at 08:43 ] |
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