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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/l101.exeSolution: 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/l101.exeSolution: 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 using e.g. emacs. To process .inp files from command line, use sed -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 .-
QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.-
Solution: Check .inp carefully for syntax errors in keywords -
Unable to locate IRWF 0 Number
Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l401.exe 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:-
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
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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/l101.exeSolution: 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/l101.exeSolution: 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 using e.g. emacs. To process .inp files from command line, use sed -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 .-
QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.-
Solution: Check .inp carefully for syntax errors in keywords -
Unable to locate IRWF 0 Number
Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l401.exe 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:-
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
正在加载中，请稍后...高斯（Gaussian）计算中出错信息汇总和可能的解决办法
●中国科学院化学研究所博士
●直答理工网个人专家
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：
语法类错误-syntax and similar
内存类错误- Memory and similar
不收敛错误-Convergence problems
溶剂中的计算错误-Errors in solvent
calculations
错误文件-Errors in log
详细如下：
1.&ERROR MESSAGES IN OUTPUT
Syntax and similar errors:End of
file in ZSymb.
Error termination via Lnk1e
/global/apps/gaussian/g03.e01/g03/l101.exeSolution:
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
/global/apps/gaussian/g03.e01/g03/l101.exeSolution: 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 using e.g. emacs.
To process .inp files from command line, use sed
-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
Solution: Check .inp carefully for
syntax errors in
RdChkP:& Unable to
locate IRWF=0
Number=& 522.&
Error termination via Lnk1e
/global/apps/gaussian/g03.e01/g03/l401.exe&or&
FileIO operation on non-existent
[...] Error termination in
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
.chk has the same name as
.chk is in the same directory as
run script transports .chk to
temporary folder upon job start. Run
scripts downloaded here should do this. &
3. The combination of multiplicity N
electrons is impossible.（多重性）
Error termination via Lnk1e
/global/apps/gaussian/g03.e01/g03/l301.exeSolution:
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&
4. Error termination via Lnk1e
in/global/apps/gaussian/g03.e01/g03/l101.exe&or&
Not enough memory to run CalDSu, short by 1000000 words.&
5. Error termination via Lnk1e in
/global/apps/gaussian/g03.e01/g03/l401.exe&or
6.[...] allocation
failure:&&（表示配分失败）
Error termination via
in/global/apps/gaussian/g03.e01/g03/l1502.exeSolution: 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
bespecified.&
galloc:& could
allocatememory.（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/l502.exelSolution:
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
E(RHF)=&NNNNNNN&&&&
A.U. after& 129
[...] Convergence failure -- run
terminated. Error termination via
/global/apps/gaussian/g03.e01/g03/linda-exe/l502.exeSolution: 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 keywords).
7. Problem with the distance matrix.（距离矩阵）
Error termination via Lnk1e in
/pkg/gaussian/g03/l202.exe
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/l103.exe&
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=
[..] Error termination request
processed by link 9999.&
Error termination via Lnk1e
/global/apps/gaussian/g03.e01/g03/l9999.exe&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.&
9.Errors in solvent calculations: AdVTs1: ISph=
2543 is engulfed by JSph= 2544 but Ae( 2543) is not yet
Error termination via Lnk1e
/global/apps/gaussian/g03.e01/g03/l301.exeSolution:
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 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 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. 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)&
10.ERROR MESSAGES IN LOGFILES& =&& PBS:
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 (using&e.g.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).&
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:
.tsnet.config containing only the line: Tsnet.Node.lindarsharg: ssh
(see also guidelines for submission). &
Density matrix is not changing but
DIIS error - Suggested
➊SCF=qc&会解决问题但是成本提高；改变SCF收敛用SD，Quadratic&或者Fermi
➋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 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
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