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请问下我在计算时出现以下报错是什么原因，我需要怎么调整？λ bash ESP_orca.sh
Geting the structure from PANIPA.in ...
~~~~~~~~~~~~We are runing pre-optimization~~~~~~~~~~~~
Running PANIPA_preopt.inp ...
TOTAL RUN TIME: 0 days 0 hours 2 minutes 44 seconds 734 msec
Geting the structure from PANIPA_preopt.out ...
~~~~~~~~~~~~We are runing optimization~~~~~~~~~~~~
Running PANIPA_opt.inp ...
TOTAL RUN TIME: 1 days 4 hours 10 minutes 54 seconds 993 msec
Geting the structure from PANIPA_opt.out ...
~~~~~~~~~~~~We are runing single point~~~~~~~~~~~~
Running PANIPA_sp.inp ...
[file orca_tools/SHARK/shark_setup_ri.cpp, line 487, Process 2]:
WARNING! Potentially linear dependencies in the auxiliary basis
===>> At the moment, SHARK is not equipped to deal with this
... sorry, have to bail out
[file orca_tools/SHARK/shark_setup_ri.cpp, line 487, Process 0]:
WARNING! Potentially linear dependencies in the auxiliary basis
===>> At the moment, SHARK is not equipped to deal with this
... sorry, have to bail out
[file orca_tools/SHARK/shark_setup_ri.cpp, line 487, Process 3]:
WARNING! Potentially linear dependencies in the auxiliary basis
===>> At the moment, SHARK is not equipped to deal with this
... sorry, have to bail out
[file orca_tools/SHARK/shark_setup_ri.cpp, line 487, Process 1]:
WARNING! Potentially linear dependencies in the auxiliary basis
===>> At the moment, SHARK is not equipped to deal with this
... sorry, have to bail out
[file orca_tools/qcmsg.cpp, line 394]:
.... aborting the run
Reading the input file PANIPA_sp.gbw ... done
Writing the output file PANIPA_sp.molden.input ... done
~~~~~~~~~~~~We are analyzing the molden file~~~~~~~~~~~~
Export cub file from PANIPA_sp.molden.input ...
forrtl: severe (24): end-of-file during read, unit 10, file D:\software\esp\test\ANFPANI\PANIPA_sp.molden.input
Image PC Routine Line Source
Multiwfn.exe 00007FF72742B7DF Unknown Unknown Unknown
Multiwfn.exe 00007FF72740C8B3 Unknown Unknown Unknown
Multiwfn.exe 00007FF726FDCDED Unknown Unknown Unknown
Multiwfn.exe 00007FF726F90F20 Unknown Unknown Unknown
Multiwfn.exe 00007FF7272B0DE0 Unknown Unknown Unknown
Multiwfn.exe 00007FF727DA274E Unknown Unknown Unknown
Multiwfn.exe 00007FF72806F8D4 Unknown Unknown Unknown
KERNEL32.DLL 00007FF81645259D Unknown Unknown Unknown
ntdll.dll 00007FF816DEAF78 Unknown Unknown Unknown
mv: cannot stat 'density.cub': No such file or directory
mv: cannot stat 'totesp.cub': No such file or directory
Analysing PANIPA_sp.molden.input ...
forrtl: severe (24): end-of-file during read, unit 10, file D:\software\esp\test\ANFPANI\PANIPA_sp.molden.input
Image PC Routine Line Source
Multiwfn.exe 00007FF72742B7DF Unknown Unknown Unknown
Multiwfn.exe 00007FF72740C8B3 Unknown Unknown Unknown
Multiwfn.exe 00007FF726FDCDED Unknown Unknown Unknown
Multiwfn.exe 00007FF726F90F20 Unknown Unknown Unknown
Multiwfn.exe 00007FF7272B0DE0 Unknown Unknown Unknown
Multiwfn.exe 00007FF727DA274E Unknown Unknown Unknown
Multiwfn.exe 00007FF72806F8D4 Unknown Unknown Unknown
KERNEL32.DLL 00007FF81645259D Unknown Unknown Unknown
ntdll.dll 00007FF816DEAF78 Unknown Unknown Unknown
mv: cannot stat 'surfanalysis.pdb': No such file or directory
mv: cannot stat '*.cub': No such file or directory
mv: cannot stat '*_surfanalysis.pdb': No such file or directory
Info) VMD for WIN64, version 1.9.3 (May 12, 2021)
Info) http://www.ks.uiuc.edu/Research/vmd/
Info) Email questions and bug reports to vmd@ks.uiuc.edu
Info) Please include this reference in published work using VMD:
Info) Humphrey, W., Dalke, A. and Schulten, K., `VMD - Visual
Info) Molecular Dynamics', J. Molec. Graphics 1996, 14.1, 33-38.
Info) -------------------------------------------------------------
Info) Multithreading available, 8 CPUs detected.
Info) Free system memory: 10GB (63%)
Info) No CUDA accelerator devices available.
Info) OpenGL renderer: Intel(R) Iris(R) Xe Graphics
Info) Features: STENCIL MDE CVA MTX NPOT PP PS GLSL(OVFGS)
Info) Full GLSL rendering mode is available.
Info) Textures: 2-D (16384x16384), 3-D (1024x1024x1024), Multitexture (8)
Info) No joysticks found. Joystick interface disabled.
couldn't read file "showorb.vmd": no such file or directory
-10
10
no files matched glob pattern "*density.cub"
1
can't read "allfiles": no such variable
molinfo: get: no molecule exists with id -1 |
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发表于 Post on 2026-2-18 16:53:12
楼主 Author