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木子之玉

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[求助] TS SEARCH任务失败，请帮忙指出原因

计算一个甲烷分子在石墨片上的分解，反应物是甲烷吸附于石墨上，产物是一个甲基和一个氢吸附于石墨上，分别进行结构优化，然后原子匹配，在进行TS SEARCH时算了6h后提示任务失败，以下是相关文件信息：
INPUT文件
# Task parameters
Calculate                   lstqst
Opt_ts_cg_steps             20
Opt_ts_qst_cycles          5
Opt_ts_gradtol             2.0000e-003 A
Symmetry                   off
Max_memory                   2048
File_usage                   smart
Scf_density_convergence    1.000000e-006
Scf_charge_mixing          2.000000e-001
Scf_spin_mixing             5.000000e-001
Scf_diis                   6 pulay
Scf_iterations             1000
Preconditioner             4.000000

# Electronic parameters
Spin_polarization          unrestricted
Charge                      0
Basis                      dnp
Pseudopotential             none
Functional                   pwc
Aux_density                octupole
Dftd                         OBS
DFTD_params                custom 7.5000e-004 8.0000

Integration_grid             fine
Occupation                   thermal 0.0050
Cutoff_Global                3.7000 angstrom
Kpoints                      off

# Print options
Print                      eigval_last_it

# Calculated properties

STATE文件：
====================================================
               DMol3 Run Status
====================================================

Job Name          :       TS
Task             :       TS Search
Method             :       LST+CG+QST+CG
Basis             :       dnp
Atom_Rcut          :       3.700 Angstrom
Functional       :       pwc
Harris             :       off
Integration Grid :       fine
Kpoints          :       0 0 0
Occupation       :       thermal    0.0050
Pseudopotential    :       none

Transit Method    :       QST
Status             :       CG Refine
QST Max Cycle    :          5
QST CG Cycle       :          1

SCF Iteration    :          21
SCF Energy       :    -2078.9997370 Hartree
SCF Convergence    :       0.0000010

Total Energy       :    -2078.9997370 Hartree
Energy Change    :       -0.0005181 Hartree
RMS Gradient       :       0.0255948 Ha/Ang
RMS Displacement :       0.0079843 Angstrom
Path Coordinate    :       0.5900413

====================================================

下面是提示的错误信息：

Errors from parallel task 2:
... Calling mpi_abort ...
Errors from parallel task 9:
... Calling mpi_abort ...
Errors from parallel task 10:
... Calling mpi_abort ...
Errors from parallel task 11:
... Calling mpi_abort ...
Errors from parallel task 12:
... Calling mpi_abort ...
Errors from parallel task 21:
... Calling mpi_abort ...
Errors from parallel task 22:
... Calling mpi_abort ...
Errors from parallel task 23:
... Calling mpi_abort ...

下面是TS SEARCH 出来的图：

请大家帮忙指出可能出现的问题，谢谢！

1.jpg

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