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pangrui1985

铜虫 (小有名气)

应助: 25 (小学生)
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虫号: 2808500
注册: 2013-11-18
专业: 凝聚态物性I:结构、力学和

[求助] molpro的ccsd并行计算出错已有1人参与

我用molpro2009算CCSD，并行12核，一个节点，计算HF没问题，但计算ccsd的时候一直卡在
1PROGRAM * CCSD (Unrestricted open-shell coupled cluster)    Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992

Convergence thresholds:  THRVAR = 1.00D-08  THRDEN = 5.00D-06

Number of core orbitals:       41 (  41 )
Number of closed-shell orbitals:  84 (  84 )
Number of external orbitals:    296 ( 296 )

Number of N-1 electron functions:          168
Number of N-2 electron functions:          14028
Number of singly external CSFs:          49728
Number of doubly external CSFs:       922616016
Total number of CSFs:                922665744

Molecular orbitals read from record    2100.2  Type=RHF/CANONICAL (state 1.1)
而且会出一堆报错信息
12: interrupt(1)
Last System Error Message from Task 11:: No such file or directory
11:SigIntHandler: interrupt signal was caught: 2
11:SigIntHandler: abort signal was caught: cleaning up: 2
11: ARMCI aborting 0 (0).
11: ARMCI aborting 0 (0).
system error message: Invalid argument
WaitAll: Child (15701) finished, status=0x100 (exited with code 1).
Last System Error Message from Task 2:: No such file or directory
等等。不知道有高手能指点一下错在哪里？
下面是输入文件，不用吐槽3-21g，我是想测试一下行不行。而且这些设置计算单个铁原子是好的，说明并行应该是好的
***,AA
SET,nelec=250,spin=0
memory,1500,m
geomtyp=xyz
geometry={53
      BE
H 4.459280  -0.401338  2.268042
H 2.972611  -2.271587  3.640657
H 0.471015  -2.073738  2.541049
H 4.034695  0.815131  0.041889
H -4.618523  1.154450  -1.560141
H -3.057321  2.874596  -3.034744
H -0.502762  1.964019  -2.675254
H -4.034749  -0.814845  0.042069
H 3.730660  3.324691  -0.344186
H 1.540094  4.995085  -0.419898
H -0.595958  3.269335  -0.158106
H 4.618452  -1.154761  -1.559735
H 3.057157  -2.875507  -3.033488
H 0.502756  -1.964336  -2.675004
H -3.730756  -3.324609  -0.344262
H -1.540123  -4.994867  -0.420400
H 0.595876  -3.269161  -0.158115
H -4.458730  0.400222  2.269352
H -2.972173  2.270661  3.641819
H -0.470921  2.073875  2.541248
C 3.438364  -0.728235  2.129163
C 2.652940  -1.622978  2.837242
C 1.364476  -1.518223  2.296811
C 2.675170  3.107040  -0.268659
C 1.560017  3.921654  -0.304974
C 0.461212  3.051193  -0.162560
C 3.545757  -1.212666  -1.669397
C 2.731862  -2.047167  -2.418873
C 1.421963  -1.582226  -2.257369
C 2.971544  0.583222  -0.012087
C -3.545838  1.212374  -1.669857
C -2.731978  2.046642  -2.419640
C -1.422027  1.581995  -2.257675
C -2.675272  -3.106935  -0.268725
C -1.560084  -3.921471  -0.305136
C -0.461287  -3.051012  -0.162647
C -3.438074  0.727719  2.129937
C -2.652585  1.622332  2.838145
C -1.364301  1.518156  2.297171
C -2.971569  -0.583090  -0.011927
N 1.333375  -0.617560  1.290128
N 2.594637  -0.061914  1.257208
N 0.873009  1.784543  -0.038192
N 2.228537  1.834157  -0.110411
N 1.372909  -0.496786  -1.436199
N 2.718117  -0.208123  -1.166323
N -1.373002  0.496941  -1.436022
N -2.718092  0.208326  -1.166112
N -0.873097  -1.784370  -0.038075
N -2.228681  -1.834015  -0.110281
N -1.333405  0.617950  1.290055
N -2.594510  0.062132  1.257318
Fe -0.000035  0.000145  0.008150
   }
basis=3-21g, Fe=aug-cc-pvtz
hf;maxit,300
uccsd

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