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标题: 求助：MS dmol3报错：不能读取整数unable to read integer [打印本页]

作者
Author: shfxiong 时间: 2023-3-17 22:55
标题: 求助：MS dmol3报错：不能读取整数unable to read integer
各位高手：    MS dmol3的运行报错：unable to read integer...几个月了，不知道原因，没法解决问题。请各位高手帮忙解答，在线急等、非常感谢！
报错outmol文件：
Message: DMol3 job failed
Error: DMol3 exiting
Message: License checkin of MS_dmol successful
ERROR: unable to read integer in file BMO-Vs-ZIS.pchk
| File number:          11
| Error number:       29
| Variable number:       1
| Length:                1
| Task / numprocs:       0    16
| Aborting.
Errors from parallel task 2:
ERROR: unable to read integer in file C:\ProgramData\BIOVIA\Materials Studio\20.1\Gateway-x64\root_default\dsd\jobs\17GS1\tmp\d162561031720\BMO-Vs-ZIS.pchk
| File number:          11
| Error number:       29
| Variable number:       1
| Length:                1
| Task / numprocs:       1    16
| Aborting.
Errors from parallel task 3:
ERROR: unable to read integer in file C:\ProgramData\BIOVIA\Materials Studio\20.1\Gateway-x64\root_default\dsd\jobs\17GS1\tmp\d86482031720\BMO-Vs-ZIS.pchk
| File number:          11
| Error number:       29
| Variable number:       1
| Length:                1
| Task / numprocs:       2    16
| Aborting.
... Calling mpi_abort ...

输入文件：
# Task parameters
Calculate                   optimize
Opt_energy_convergence       1.0000e-04
Opt_gradient_convergence    2.0000e-02 A
Opt_displacement_convergence  5.0000e-02 A
Opt_iterations             300
Opt_max_displacement       0.3000 A

# Cartesian constraints
Opt_fixed
1 XYZ
2 XYZ
4 XYZ
5 XYZ
6 XYZ
7 XYZ
8 XYZ
9 XYZ
10 XYZ
11 XYZ
13 XYZ
14 XYZ
16 XYZ
17 XYZ
19 XYZ
20 XYZ
22 XYZ
23 XYZ
25 XYZ
26 XYZ
28 XYZ
29 XYZ
31 XYZ
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34 XYZ
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40 XYZ
41 XYZ
42 XYZ
43 XYZ
44 XYZ
46 XYZ
47 XYZ
49 XYZ
50 XYZ
52 XYZ
53 XYZ
55 XYZ
56 XYZ
58 XYZ
59 XYZ
61 XYZ
62 XYZ
63 XYZ
64 XYZ
66 XYZ
67 XYZ
69 XYZ
70 XYZ
71 XYZ
72 XYZ
73 XYZ
74 XYZ
75 XYZ
76 XYZ
78 XYZ
79 XYZ
81 XYZ
82 XYZ
84 XYZ
85 XYZ
87 XYZ
88 XYZ
90 XYZ
91 XYZ
93 XYZ
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96 XYZ
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115 XYZ
117 XYZ
118 XYZ
120 XYZ
121 XYZ
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132 XYZ
133 XYZ
135 XYZ
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144 XYZ
145 XYZ
147 XYZ
148 XYZ
150 XYZ
151 XYZ
153 XYZ
154 XYZ
156 XYZ
157 XYZ
159 XYZ
160 XYZ
162 XYZ
163 XYZ

Symmetry                   off
Max_memory                   65536
File_usage                   disk
Scf_density_convergence    1.000000e-04
Scf_charge_mixing          5.000000e-02 10.
Scf_spin_mixing             3.000000e-01
Scf_diis                   off
Scf_iterations             600

# Electronic parameters
Spin_polarization          unrestricted
Charge                      0
Basis                      dnd
Pseudopotential             dspp
Functional                   pbe
Aux_density                hexadecapole
Integration_grid             coarse
Occupation                   thermal 0.0140
Cutoff_Global                4.4000 angstrom

# Kpoint definition file (intervals/offset):
Kpoints                      file    1 2 1 0.0000 0.0000 0.0000
BMO-Vs-ZIS.kpoints

# Calculated properties

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