高斯错误修改总结

A list of error messages and possible solutions -

Gaussian calculations can fail with various error messages. Some error messages

from .out and .log files - and possible solutions - have been compiled here to facilitate

problem solving.-

These are divided into:-

Syntax and similar errors- 语法类错误

Memory and similar errors- 内存类错误

Convergence problems - 不收敛错误

Errors in solvent calculations - 溶剂中的计算错误

Errors in log files- 错误文件

-

ERROR MESSAGES IN OUTPUT FILES-

Syntax and similar errors:End of file in ZSymb.-

Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/ution:

The blank line after the coordinate section 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/g03/ution:

Error due to syntax error(s) in coordinate section (check carefully). If error is "^M", it

is caused 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, use sed -i 's/^M//' (Important: command does not work if ^M

is written as characters - generate ^M on command line using ctrl-V ctrl-M).-

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/g03/ or-

FileIO operation on non-existent file.-

[...] Error termination in NtrErr:-

NtrErr Called from on: 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 has the same name as .inp-

.chk is in the same directory as .inp -

run script transports .chk to temporary folder upon job start. Run scripts downloaded

here should do this. -

The combination of multiplicity N and M electrons is impossible.-（多重性）

Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/ution:

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)-

Use %mem=N MW to provide the minimum amount of memory required to complete

this step-

Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/ or-

Not enough memory to run CalDSu, short by 1000000 words.-

Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/ or-

[...] allocation failure: -（表示配分失败）

Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/ution:

Specify more memory in .inp (%mem=Nmb). Possibly, also increase pvmem value in

run script. 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 script. Increase

pvmem or decrease %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 confused. Error termination via Lnk1e in

/global/apps/gaussian/g03.e01/g03/linda-exe/lution: 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 used (see 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/linda-exe/ution: One SCF cycle has a

default of maximum 128 steps, and this was exceeded without convergence achieved.

Possible solution: In the route section 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) (see SCF keyword).-

-

Problem with the distance matrix.-（距离矩阵）

Error termination via Lnk1e in /pkg/gaussian/g03/ 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-

Error termination via Lnk1e in /pkg/gaussian/g03/-

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）

-

Optimization stopped. -- Number of steps exceeded, NStep= N-

[..] Error termination request processed by link 9999.-

Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/ 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 (see OPT keyword). Alternatively, try to

start optimization from different geometry.-

-

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/g03/ution:

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（腔） model (default in g03

is UAO, can be changed by adding RADII keyword in section below coordinates in

the .inp file, e.g. RADII=UFF, see SCRF keyword).-

-

Hydrogen X has 2 bounds. Keep it explicit at all point on the-

potential energy surface to get meaningful on: 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. because heavy atom-H bond is elongated),

cavity building fails. Possible solutions: a) use cavity model that also assigns spheres

to hydrogens (e.g. RADII=UFF) or b) Assign a sphere explicity on problematic H

atom (use SPHEREONH=N, see SCRF keyword)-

-

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 $: 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).-

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 these values match.

Connection refused [...] 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: . containing only the line: sharg:

ssh (see also guidelines for submission). -

Density matrix is not changing but DIIS error - Suggested solutions

1/

- SCF=qc will probably solve the problem, albeit at a cost

- Change the SCF converger to either SD, Quadratic or Fermi

2/

- lower the symmetry of optimize with and optimize

with the "nosymm" keyword

I solved the problem using a variation on the first suggestion. Normally the scf took

less than 80 cycles to converge. So i used scf=(Maxconventionalcycles=100,xqc)

which resulted in a good compromise between using scf=qc and optimisation speed.

In the case 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.

l9999错误是优化圈数不够，把out文件保存成gjf，修改后接着优化。这样比较省事。或者在原来输入文件opt中加入maxcyc=500,把优化圈数加大到500

L1002错误贋势基组不对，换基组，或者用guess=Indo

L9999

Optimization stopped.

-- Wrong number of Negative eigenvalues: Desired= 1 Actual= 3

-- Flag reset to prevent archiving.

这是你原来贴的出错信息。

显然，gaussian检测了虚频个数，发现是3个而非1个——过渡态有且只有一个虚频，从而终止，显示出错。

加上noeigentest的意思是在优化过程中不必每步都去检测虚频个数，而是按照最可能的方式继续寻找下去，到跑完为止，所以如果你对过渡态的初始构型不是非常有把握的情况下，加上noeigen是比较不错的选择。

但你现在继续出状况，却没有贴新的出错信息，我没法猜这次是什么问题。。。

同时你那个命令行# b3lyp/6-31++g(d,p) opt=(ts,calcfc,noeigen) freq test

改成#p b3lyp/6-31++g(d,p) opt=(ts,calcfc,noeigen) freq

也就是任何时候#后面都要加一个p，结尾那个test不要写，被人笑话的。

Inaccurate quadrature in CalDSu 错误解决方法

已有 3175 次阅读 2012-7-4 16:27 |个人分类:Gaussian|系统分类:科研笔记

Inaccurate quadrature in CalDSu 错误解决方法

g09/g03 输出文件最后几行大致如下：

Spurious integrated density or basis function:

NE= 149 NElCor= 0 El error=2.83D-03 rel=1.89D-05 Tolerance=1.00D-03

Shell 67 absolute error=2.30D-02 Tolerance=1.20D-02

Shell 67 signed error=2.30D-02 Tolerance=1.00D-01

Inaccurate quadrature in CalDSu.

Error termination via Lnk1e in /home/soft/g03/ at Mon Feb 23 09:42:55 2009.

Job cpu time: 0 days 0 hours 0 minutes 3.1 seconds.

File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 13 Scr= 1

解决方法

1. 对某些分子，可以设置guess=indo。(Guess=indo的意思是：使用Gaussian98的默认初始猜测：对第一行元素是INDO，第二行元素是CNDO，第三行及以后的元素是Huckel。如果不写Guess=indo，则使用Gaussian03的默认初始猜测：全部使用Huckel初始猜测。Guess=indo的用处：使比较差的初始构型，能比较顺利地通过初始猜测。)

2. 对于对称分子，设置scf(dsymm) 强制使用密度对称。

3. 对于对称分子，设置全局nosymm，降低对称性。

4. 使用scf(novaracc)也可能会产生或消除这个错误。

5. 加上int(untrafine)，不过这个改变了积分网格，这个计算出的能量不能与同类计算直接比较。

6. 最佳解决方法：加关键词int(NoXCTest) 网格问题(G09默认的精度检测方法不适用,加上Int=NoXCTest), Skip tests of numerical accuracy of XC quadrature (g09手册)。需要检测结果波函数是否正确。可同时加guess=indo。

Error in internal coordinate system.

可在opt中加入cartesian

例如：

%chk=

%mem=45000MB

%NProcShared=8

#B3LYP/6-31G** iop(5/13=1) iop(2/11=1)

#scf=(maxcycle=200)

#opt=(cartesian,TS,calcfc,noeigen,maxcycle=200) freq

#geom=allcheck

Error in internal coordinates

20090731 143848

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Berny optimization.

NTrRot= -1 NTRed= 29 NAtoms= 10 NSkip= 5 IsLin=F

Error in internal coordinate system.

Error termination via Lnk1e in /home/cast/program/g09/ at Tue Nov 23

13:44:47 2010.

本人计算时出现如上错误，哪位达人知道是怎么回事？我觉得我的结构应该没问题

加上关键词OPT=Cartesian！