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标题: 计算能量梯度时遇到readm报错 [打印本页]

作者
Author: zyy1997 时间: 2024-1-2 20:48
标题: 计算能量梯度时遇到readm报错
输入文件如下所示：
***test
memory,1000,m
symmetry,nosym,noorient
angstrom
geometry={
         5
ANT Direct Dynamics Calculation
n          0.0762947194    -0.1428058988       6.6217643735
h       -0.9206331500       0.0730155222       6.4416942488
h       -0.1785496622       0.2759860107       8.2971569397
h          0.0307430257    -0.7212693560       7.3985984999
ar       0.0000168915       0.0593099161    -2.8710574046
}

basis=6-31g*
nn(1)=1
nn(2)=2
nn(3)=3
nn(4)=4
nn(5)=5

{hf
wf,charge=0,spin=2
}

{casscf
closed,2
occ,16
wf,charge=1,spin=1
state,3
maxiter,40
cpmcscf,grad,1.1,record=5100.1
cpmcscf,grad,2.1,record=5101.1
cpmcscf,grad,3.1,record=5102.1}

{casscf
closed,2
occ,16
wf,charge=1,spin=1
state,3
maxiter,1
cpmcscf,nacm,1.1,2.1,record=5103.1
cpmcscf,nacm,1.1,3.1,record=5104.1
cpmcscf,nacm,2.1,3.1,record=5105.1}

molpro_energy=energy(1)

{forces
samc,5100.1;varsav}

text,MOLGRAD
table,nn,gradx,grady,gradz
ftyp,f,d,d,d

molpro_energy=energy(2)
{forces
samc,5101.1;varsav}

text,MOLGRAD
table,nn,gradx,grady,gradz
ftyp,f,d,d,d

molpro_energy=energy(3)
{forces
samc,5102.1;varsav}

text,MOLGRAD
table,nn,gradx,grady,gradz
ftyp,f,d,d,d

{forces
samc,5103.1;varsav}

text,MOLD
table,nn,gradx,grady,gradz
ftyp,f,d,d,d

{forces
samc,5104.1;varsav}

text,MOLD
table,nn,gradx,grady,gradz
ftyp,f,d,d,d

{forces
samc,5105.1;varsav}

text,MOLD
table,nn,gradx,grady,gradz
ftyp,f,d,d,d

输出文件最后几行如下所示：
1PROGRAM * FORCE (Gradient of the energy)

FILE 1 RECORD 5100 OFFSET=       0. NOT FOUND

Records on file 1

IREC NAME  TYPE       OFFSET LENGTH IMPLEMENTATION EXT PREV PARENT  MPP_STATE
1    500  VAR       4096. 102002.       df       0    0    0    1
2    610  BASINP    106098.    8192.       df       0    0    0    1
3    700  GEOM    114290. 31378.       df       0    0    0    1
4    900  SYMINP    145668.    330.       df       0    0    0    1
5    950  ZMAT    145998.    199.       df       0    0    0    1
6    970  AOBASIS 146197.    403.       df       0    0    0    1
7 1000  BASIS    146600.    1457.       df       0    0    0    1
8    129  P2S       148057.    192.       df       0    0    0    1
9    960  ABASIS    148249.    299.       df       0    0    0    1
  10 1100  S       148548.    743.       df       0    0    0    1
  11 1400  T       149291.    743.       df       0    0    0    1
  12 1410  V       150034.    743.       df       0    0    0    1
  13 1200  H0       150777.    743.       df       0    0    0    1
  14 1210  H01       151520.    743.       df       0    0    0    1
  15 1080  AOSYM    152263.    46.       df       0    0    0    1
  16 1600  SMH       152309.    741.       df       0    0    0    1
  17 1650  MOLCAS    153050. 179509.       df       0    0    0    1
  18 1300  ERIS    332559. 36108.       df       0    0    0    1
  19 1700  OPER    368667.    2263.       df       0    0    0    1
  20 1380  JKOP    370930. 300455.       df       0    0    0    1
  21 5103  CPSAMC    671385. 24007.       df       0    0    0    1
  22 5104  CPSAMC    695392. 24007.       df       0    0    0    1
  23 5105  CPSAMC    719399. 24007.       df       0    0    0    1

? Error
? Record not found
? The problem occurs in readm

GLOBAL ERROR fehler on processor 0

看输出的话好像是程序没有找到5100.不知道这样的问题如何解决。

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