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专业: 结构化学

[交流] 【求助】用QCISD运算出错望各位老大帮忙，急，谢谢！

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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