Gaussian计算中出错信息汇总和可能的解决办法热心公益
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⾼斯计算会因各种错误信息失败，⼀些错误信息可以从out或者log⽂件中获取，相应的解决办法在这⾥汇编希望能够帮助解决问题。这些错误可以分为以下⼏类：
1 语法类错误-syntax and similar errors
2 内存类错误- Memory and similar errors.
3 不收敛错误-Convergence problems
4 溶剂中的计算错误-Errors in solvent calculations
5 错误⽂件-Errors in log files.
详细如下：
1. ERROR MESSAGES IN OUTPUT FILES
运动康复Syntax and similar errors:End of file in ZSymb.
Error termination via Lnk1e in /global/apps/gaussian/g03.e01/Solution: The blank line after the coordinate ction in the .inp file is missing. (输⼊⽂件空⾏丢失)
Unrecognized layer "X".（不识别层X）
Error termination via Lnk1e in /global/apps/gaussian/g03.e01/Solution: Error due to syntax error(s) in coordinate ction (check carefully). If error is "^M", it is caud by DOS end-of-line characters (e.g. if coordinates were written under Windows). Remove ^M from line ends emacs. To process .inp files from command line, u d -i 's/^M//' File.inp (Important: command does not work if ^M is written as characters - generate ^M on command line using ctrl-V ctrl-M).
2. QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.
Solution: Check .inp carefully for syntax errors in keywords
RdChkP: Unable to locate IRWF=0 Number= 522.
Error termination via Lnk1e in /global/apps/gaussian/g03.e01/ or
FileIO operation on non-existent file.
[...] Error termination in NtrErr:
NtrErr Called from FileIO.Solution: Operation on .chk file was specified (e.g. geom=check, opt=restart), but .chk was not found. Check that:
%chk= was specifed in .inp
%chk= was specifed in .inp
.chk has the same name as .inp
.chk is in the same directory as .inp
最近的英语
run transports .chk to temporary folder upon job start. Run s downloaded here should do this.
3. The combination of multiplicity N and M electrons is impossible.（多重性）
Error termination via Lnk1e in /global/apps/gaussian/g03.e01/Solution: Either the charge or the multiplicity of the molecule was not specified correctly in .inp（电荷和多重性指定错误）
Memory and similar errors: Out-of-memory error in routine RdGeom-1 (IEnd=1200001 MxCore= 2500)
离经叛道什么意思
U %mem=N MW to provide the minimum amount of memory required to complete this step
4. Error termination via Lnk1e in/global/apps/gaussian/g03.e01/
Not enough memory to run CalDSu, short by 1000000 words.
5. Error termination via Lnk1e in /global/apps/gaussian/g03.e01/
6.[...] allocation failure: （表⽰配分失败）
Error termination via Lnk1e in /global/apps/gaussian/g03.e01/Solution: Specify more memory in .inp (%mem=Nmb). Possibly, also increa pvmem value in run . Especially solvent calculations can exhibit allocation failures and explicit amounts of memory should be specified.
galloc: could not allocate memory.（⽆法分配内存）
Solution: The %mem value in .inp is higher than pvmem value in run . Increa pvmem or decrea %mem.
Probably out of disk space(磁盘空间). Write error in NtrExt1 Solution: /scratch space is most likely full. Delete old files in temporary folder.
Convergence problems: Density matrix is not changing but DIIS error= 1.32D-06 CofLast= 1.18D-02.（收敛问题）
The SCF is confud. Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/lSolution: Problem with DIIS. Turn it off completely, e.g. using SCF=qc, or partly by using SCF=(maxconventionalcycles=N,xqc), where N is the number of steps DIIS should be ud (e SCF keyword).
Convergence criterion not met. SCF Done: E(RHF) = NNNNNNN A.U. after 129 cycles
[...] Convergence failure -- run terminated. Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/Solution: One SCF cycle has a default of maxi
mum 128 steps, and this was exceeded without convergence achieved. Possible solution: In the route ction of input file, specify SCF=(MaxCycle=N), where N is the number of steps per SCF cycles. Alternatively, turn of DIIS (e.g.by SCF=qc)(e SCF keywords).
7. Problem with the distance matrix.（距离矩阵）
Error termination via Lnk1e in /pkg/gaussian/ Solution: Try to restart optimization from a different input geometry. （重新不同⼏何异构体的输⼊优化）
New curvilinear step not converged（新曲线步骤不收敛）. Error imposing constraints如何教孩子识字
Error termination via Lnk1e in /pkg/gaussian/
Solution: Problem with constrained coordinates (e.g. in OPT=modredun calculation). Try to restart optimization from a slightly different input geometry. （⼀种稍微不同的输⼊⼏何）
8.Optimization stopped. -- Number of steps exceeded, NStep= N
[..] Error termination request procesd by link 9999.
欲盖弥彰什么意思
Error termination via Lnk1e in /global/apps/gaussian/g03.e01/Solution: Maximum number of optimization steps is twice the number of variables to be optimized. Try increasing the value by specifying OPT=(MaxCycle=N) in .inp file, where N is the number of optimization steps (e OPT keyword). Alternatively, try to start optimization from different geometry.
9.Errors in solvent calculations: AdVTs1: ISph= 2543 is engulfed by JSph= 2544 but Ae( 2543) is not yet zero!
Error termination via Lnk1e in /global/apps/gaussian/g03.e01/Solution: Problem is related to building of the cavity in solvent calculations（溶剂效应优化计算错误）. One possible solution is to change the cavity（洞）model (default in g03 is UAO, can be changed by adding RADII keyword in ction below coordinates in the .inp file, e.g. RADII=UFF, e SCRF keyword).
Hydrogen X has 2 bounds. Keep it explicit at all point on the potential energy surface to get meaningful results. Solution: In UAO cavity model, spheres are placed on groups of atoms, with hydrogens assigned to the heavy atom, they are bound to. If assignment fails (e.g. becau heavy atom-H bond is elongated), cavity building fails. Possible solutions: a) u cavity model that also assigns spheres to hydrogens (e.g. RADII=UFF) or b) Assign a sphere explicity on problematic H atom (u SPHEREONH=N, e SCRF keyword)
10.ERROR MESSAGES IN LOGFILES =>> PBS: job killed: wall time N exceeded limit M
signal number 15 received. Solution: Job did not finish within specified wall time. Retrieve .out and .chk files from temporary folder /global/work/$USER/$JOB (or $PBS_JOBID) and restart calculation if possible ( opt=restart or scf=restart).
cp: cannot stat $JOB.inp: No such file or directory Solution: The .inp file is not in the directory from where the job was submitted (or its name was misspelled during submission. If error reads: cp: cannot stat $JOB .inp .inp, the .inp file was submitted with extension).
鱼头豆腐汤怎么做ntsnet: unable to schedule the minimum N workers Solution: The value of %N proc Linda=N in the .inp file is higher than the number of nodes asked for during submission. Make sure the values match.
Connection refud [...] died without ever signing in
Sign in timed out after 0 worker connections. Did not reach minimum (N), shutting downSolution: Error appears if you run parallel calculations but did not add this file to your $HOME directory: .fig containing only the line: Tsnet.Node.lindarsharg: ssh (e also guidelines for submission).
Density matrix is not changing but DIIS error - Suggested solutions
珠字成语1、 SCF=qc 会解决问题但是成本提⾼；改变SCF收敛⽤SD，Quadratic 或者Fermi
2、降低优化的对称性，⽤关键词‘’nosymm‘’
I solved the problem using a variation on the first suggestion. Normally the scf took less than 80 cycles to converge. So i ud scf=(Maxconventionalcycles=100,xqc) which resulted in a good compromi between using scf=qc and optimisation speed. In the ca of the DIIS error the scf always took more than 100 cycles before the error, so by adding scf=(Maxconventionalcycles=100,xqc) the scf switched to qc after 100 cycles in the standard DIIS mode.
adding scf=(Maxconventionalcycles=100,xqc) the scf switched to qc after 100 cycles in the standard DIIS mode.本⽂原⽂发表于直答理⼯⽹：
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