• 如何检查计算报错
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• *.logfile提示: Error:geometry optimization failed!(did not converge.)
• *.logfile提示: CIO ERROR cio llwrite: write failed
• *.logfile提示：激发态计算中，*.logfile直接跳过激发态计算部分
• *.logfile提示：ERROR DETECTED: NO TRANSFORMATION FOUND
• *.logfile提示：“WARNING: KeepOrbitals on”
• *.logfile提示：Total number of occupied orbitals not equal to the number of valence electrons
• *.logfile提示：WARNING: Virtuals almost lin. dependent
• *.logfile提示：Warning: Negative eigenvalue in dvdson
• *.logfile提示：max no. of iterations reached
• *.logfile提示：WARNING: small delta epsilon found
• *.logfile提示：ERROR DETECTED: kfopsc: Writing in multiply open section Symmetry
• *.logfile提示：ERROR DETECTED: kfopsc: Attempt to open nonexistent section Excitations ST A
• *.logfile提示：ERROR DETECTED: kfopfl: Attempt to open nonexistent file /……/TAPE21
• *.logfile提示：ERROR DETECTED: kfcrfl: Attempt to create existing file tmp
• *.logfile提示：ERROR DETECTED: not (one or all) processes have the file
• *.logfile提示：WARNING: occupations may be NOT AUFBAU
• *.logfile提示：ERROR DETECTED: Too many Franck-Condon factors
• *.logfile提示：ERROR DETECTED: kfopvr: Attempt to open unknown variable : eigenvector ……
• *.logfile提示：ERROR DETECTED: (almost) coinciding atoms or point-charges
• *.logfile提示: ERROR DETECTED: INCONSISTENT FRAGMENT OCCUPATIONS
• *.logfile提示: ERROR DETECTED: error from symmetrization in GEOMET
• *.logfile提示: OCCUP.S FOR BOTH SPINS REQUIRED​
• *.logfile提示：ERROR DETECTED: LABEL NOT RECOGNIZED
• *.logfile提示：ERROR DETECTED: FRAGTYPE MISSING / UNRECOGNIZED
• *.logfile提示：ERROR DETECTED: Error in rdsolv: rma x
• *.logfile提示：ERROR DETECTED: kfrddb: Nonexistent data block read
• *.logfile提示：ERROR DETECTED: Optimization with non-atomic fragments is not implemented
• *.logfile提示：ERROR DETECTED: kfopvr: Attempt to open unknown variable : plow
• *.logfile提示：WARNING: root must be bracketed in rtsafe
• *.logfile提示：ERROR DETECTED: NOCC numbers and total q-elec differ by more than 0.001. Fractional occupations? Aborting
• *.logfile提示：ERROR DETECTED: In ReadEpsilons: HOMO energy is positiveCheck if basis or fit sets are dependent
• *.logfile提示：ERROR DETECTED: kfopvr: Attempt to open unknown variable : electrons
• *.logfile提示：NOTE: Some frequencies have been re-calculated by numerical differentiation Check the text output file for new values!
• *.logfile提示：ERROR DETECTED: Failed Assertion: count(SOTfilter) must be >0 in ApproxDriver%MakeAndFilterSOTransList
• *.logfile提示：ERROR DETECTED: Failed to create or open existing shared array HybridGlobalIterator%shmem
• *.logfile提示：WARNING: Negative root found. AllocDavidson
• *.logfile提示：ERROR DETECTED: Molecule not in center of mass in chkcom
• *.logfile提示：ERROR DETECTED: ToFullRealMatrix must be called on a real matrix
• *.logfile提示：ERROR DETECTED: ALLPOINTS needed for TDDFT COSMO response
• *.logfile提示：ERROR DETECTED: new basis not orthonormal. CALCCINV
• *.logfile提示：CPKS failed to converge.Frequencies may be wrong.
• *.logfile提示：ERROR DETECTED: ATOM MAPPING ERROR
• *.logfile提示：WARNING: partially occupied orbitals
• *.logfile提示：WARNING: non-aufbau solution
• *.logfile提示：ERROR DETECTED: Input error: unrecognized entry "...%..." found in line ...
• *.logfile提示：ERROR DETECTED: icountb not equal to nmaxb in TransformVector
• *.logfile提示：ERROR DETECTED: SVIRT not positive
• *.logfile提示：ERROR DETECTED: MAPPING FAILED (MDIM=1)
• *.logfile提示：ERROR: Process received SIGTERM
• *.logfile提示：WARNING: imaginary eigenvalue in dvdsonhf.
• *.logfile提示：ERROR DETECTED: Incorrect number of occupied orbitals calculated. Probably no aufbau solution, which is needed.
• logfile报错：ERROR: Engine Band failed to solve for single point calculation
• *.logfile报错：ERROR: Molecule not in center of mass in chkcom
• *.logfile提示：ERROR: Numerical nuclear derivatives calculation failed. ERROR: Engine ADF failed to solve for single point calculation.
• *.logfile提示：ERROR: original NMR code cannot handle nspin=2. Aborting.
• *.logfile提示：ERROR: UNRESTRICTED FRAGMENT
• *.logfile提示：ERROR: ROTATION NOT IN FRAG. SYM. FOUND
• *.logfile提示：ERROR: Out of bound prescreening threshold
• *.logfile提示：ERROR: ERROR: The number of frequencies is different in both input files
• *.logfile提示：ERROR: INCORRECT OCCUPATION
• logfile提示：Warning: Inter-node communication is slow! You may want to run on fewer nodes (or even one)
• *.logfile提示：ERROR DETECTED: In ReadEpsilons: HOMO energy is positiveCheck if basis or fit sets are dependent
• *.logfile提示：ERROR DETECIED:TDDFT gradients cannot be used with frozen cores
• *.logfile提示：ERROR: Geometry optimization failed due to a failure in the engine!

命令行报错：

• 命令行提示报错信息：DAPL startup: RLIMIT_MEMLOCK too small
• *.err文件报错：forrtl: severe (174): SIGSEGV, segmentation fault occurred

• *.out提示：Eigenvalues of small (approximate) problem
• *.out提示：Error posting readv, 远程主机强迫关闭了一个现有的连接。(10054)
• *.out提示：“kfopvr: Attempt to open unknown variable : eps_A”
• *.out提示："……由于目标计算机积极拒绝，无法连接……"
• *.out提示：WARNING : The XC part is not included correctly in these core orbital energies!
• *.out提示：Warning: The error calculation and ground state energy correction is not compatible for A1 symmetry states
• *.out提示："WARNING: input not ended by END INPUT"
• *.out提示：EXIT CODE: 9
• ADFJobs或*.err提示：/……/kid_…….……: Directory not empty
• *.out提示：EXIT CODE: 11
• *.out提示：EXIT CODE: 7等

• 使用SCRF溶剂化模型，提示：Zlm fit is not compatible with SCRF...
• 保存任务时弹出警告：Warning: The current charge and spin polarization will result in fractional occupation number
• 保存任务时弹出警告：Analytical frequencies are not available for excited states

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