荨荨
●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：
➊ 语法类错误-syntax and similar errors
➋ 内存类错误- Memory and similar errors.
➌ 不收敛错误-Convergence problems
➍
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荨荨
●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：
➊ 语法类错误-syntax and similar errors
➋ 内存类错误- Memory and similar errors.
➌ 不收敛错误-Convergence problems
➍
pan > 溶剂中的计算错误-Errors in solvent calculations
➎ 错误文件-Errors in log files.
详细如下：
1.
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.
Unrecognized layer 'X'.（不识别层X）
Error termination via Lnk1e in
/global/apps/gaussian/g03.e01/g03/l101.exeSolution: Error due to
2. QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT
LINE.
Solution: Check .inp carefully for syntax errors in
keywords
RdChkP:
Number=
Error termination via Lnk1e in
/global/apps/gaussian/g03.e01/g03/l401.exe
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 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.
3. The combination of multiplicity N and
electrons is impossible.（多重性）
Error termination via Lnk1e in
/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
5. Error termination via Lnk1e in
/global/apps/gaussian/g03.e01/g03/l401.exe
6.[...] allocation
failure:
Error termination via Lnk1e
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:
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).
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 Done:
E(RHF)=
[...] Convergence failure -- run terminated. Error termination via
Lnk1e in /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.
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.
8.Optimization stopped.
Number of steps exceeded,
[..] Error termination request processed by link 9999.
Error termination via Lnk1e in
/global/apps/gaussian/g03.e01/g03/l9999.exe
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/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）
Hydrogen
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
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
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
ntsnet: unable to schedule the minimum N workers Solution: The
value of
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
solutions
➊SCF=qc
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 mode.
本文原文发表于直答理工网：
www.goscience.cn/article/articleInfo?type=2&id=750
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➎ 错误文件-Errors in log files.
详细如下：
1.
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.
Unrecognized layer 'X'.（不识别层X）
Error termination via Lnk1e in
/global/apps/gaussian/g03.e01/g03/l101.exeSolution: Error due to
2. QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT
LINE.
Solution: Check .inp carefully for syntax errors in
keywords
RdChkP:
Number=
Error termination via Lnk1e in
/global/apps/gaussian/g03.e01/g03/l401.exe
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 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.
3. The combination of multiplicity N and
electrons is impossible.（多重性）
Error termination via Lnk1e in
/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
5. Error termination via Lnk1e in
/global/apps/gaussian/g03.e01/g03/l401.exe
6.[...] allocation
failure:
Error termination via Lnk1e
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:
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).
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 Done:
E(RHF)=
[...] Convergence failure -- run terminated. Error termination via
Lnk1e in /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.
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.
8.Optimization stopped.
Number of steps exceeded,
[..] Error termination request processed by link 9999.
Error termination via Lnk1e in
/global/apps/gaussian/g03.e01/g03/l9999.exe
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/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）
Hydrogen
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
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
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
ntsnet: unable to schedule the minimum N workers Solution: The
value of
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
solutions
➊SCF=qc
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 mode.
本文原文发表于直答理工网：
www.goscience.cn/article/articleInfo?type=2&id=750
直答理工网
www.goscience.cn
最精准的科研问答平台