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各位老师好：
我在使用ORCA6.1.0对PA66的三聚体做频率计算时总是会出现以下报错信息：
BATCH 0: Atoms 0 - 30 ( 93 perturbations)
=> H(core) and overlap derivative integrals ... done ( 2.8 sec)
=> Making and storing internal U-coefficients ... done ( 1.7 sec)
=> RI-J derivative integrals ... done ( 43.7 sec)
=> RI-J response operators ... [localhost:06893] *** Process received signal ***
[localhost:06893] Signal: Segmentation fault (11)
[localhost:06893] Signal code: Address not mapped (1)
[localhost:06893] Failing at address: 0x5613e58e6000
[localhost:06893] [ 0] /lib64/libc.so.6(+0x3fc60)[0x7f63b223fc60]
[localhost:06893] [ 1] /lib64/libc.so.6(+0x191f8e)[0x7f63b2391f8e]
[localhost:06893] [ 2] /home/pc/orca/bin/../lib/liborca_tools_mpi-87695a6.so.6(_Z24SHARK_MakeHermiteDensityR11TSharkBasisR10TMatrixSymIiER10BaseTensorILi2ES4_ILi1E14TShellPairDataEEllPS1_IdElRS4_ILi2ES4_ILi1E17TIntermediateDataEE+0x38a)[0x7f63c2de137a]
[localhost:06893] [ 3] /home/pc/orca/bin/../lib/liborca_tools_mpi-87695a6.so.6(_ZN15TSharkInterface18Calc_RI_AuxDensityEP11TSharkBasisP10TMatrixSymIdEl13SHARK_AuxTypeR7TMatrixIdEPS7_b+0x4e7)[0x7f63c2e800d7]
[localhost:06893] [ 4] /home/pc/orca/bin/../lib/liborca_tools_mpi-87695a6.so.6(_ZN15TSharkInterface14Calc_Split_RIJEP11TSharkBasisP10TMatrixSymIdElS4_13SHARK_AuxTypeP7TMatrixIdEP7TVectorIdES8_+0xa99)[0x7f63c2f870c9]
[localhost:06893] [ 5] /home/pc/orca/bin/../lib/liborca_tools_mpi-87695a6.so.6(_ZN15TSharkInterface14Calc_Split_RIJEP10TMatrixSymIdElS2_13SHARK_AuxTypeP7TMatrixIdEP7TVectorIdES6_+0x2f)[0x7f63c2f8661f]
[localhost:06893] [ 6] /home/pc/orca/bin/../lib/liborca_tools_mpi-87695a6.so.6(_Z25SHARK_DRIVER_GeomPert_RHSR13TORCAPointersR15TSharkInterfaceP10TMatrixSymIdER16TMatrixContainerl+0x1d55)[0x7f63bc737ec5]
[localhost:06893] [ 7] /home/pc/orca/bin/orca_propint_mpi(+0x9ebe)[0x561273f90ebe]
[localhost:06893] [ 8] /home/pc/orca/bin/orca_propint_mpi(+0x95e4)[0x561273f905e4]
[localhost:06893] [ 9] /lib64/libc.so.6(+0x2a610)[0x7f63b222a610]
[localhost:06893] [10] /lib64/libc.so.6(__libc_start_main+0x80)[0x7f63b222a6c0]
[localhost:06893] [11] /home/pc/orca/bin/orca_propint_mpi(+0x520b)[0x561273f8c20b]
[localhost:06893] *** End of error message ***
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun noticed that process rank 0 with PID 0 on node localhost exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
ORCA finished by error termination in PROPINT
Calling Command: mpirun -np 4 /home/pc/orca/bin/orca_propint_mpi 3pa66opt.propintinp.tmp 3pa66opt 3pa66opt
[file orca_tools/qcmsg.cpp, line 394]:
.... aborting the run
[file orca_tools/qcmsg.cpp, line 394]:
.... aborting the run
但我在第一次使用时相同的输入文件可以完成计算，但在后续计算BDE时就会出现这种崩溃信息，尝试了一些方法（安装其它版本orca，openmpi）也没有效果
3pa66opt (2).out
(64.03 KB, 下载次数 Times of downloads: 0)
3pa66opt.inp
(5.45 KB, 下载次数 Times of downloads: 0)
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