加载中…【转】Gaussian出错信息和可能的解决办法
(2016-08-29 14:43:23)
标签：
gaussian出错信息解决办法 |
分类： 计算化学基础知识 |
gaussian
出错信息和可能的解决办法(转）
2009-12-22
10:21
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
Memory and
similar errors
Convergence
problems
Errors in solvent
calculations
Errors in log
files
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.exe
Solution: The
blank line after the coordinate section in the .inp file is
missing.
Unrecognized
layer "X". Error termination via Lnk1e in
/global/apps/gaussian/g03.e01/g03/l101.exe
Solution: 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
RdChkP: Unable to
locate IRWF=0 Number= 522. 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:
%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.
Error termination via Lnk1e in
/global/apps/gaussian/g03.e01/g03/l301.exe
Solution: Either
the charge or the multiplicity of the molecule was not specified
correctly in .inp.
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/l101.exe
or
Not enough memory
to run CalDSu, short by
1000000 words. Error termination via Lnk1e in
/global/apps/gaussian/g03.e01/g03/l401.exe
or
[...] allocation
failure: Error termination via Lnk1e in
/global/apps/gaussian/g03.e01/g03/l1502.exe
Solution: 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.
Solution: The
%mem value in .inp is higher than pvmem value in run script.
Increase pvmem or decrease %mem.
Probably out of
disk space. 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. The SCF is
confused. Error termination via Lnk1e in
/global/apps/gaussian/g03.e01/g03/linda-exe/l502.exel
Solution: 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/l502.exe
Solution: 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. 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. 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.
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/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.
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.exe
Solution: Problem
is related to building of the cavity in solvent calculations. One
possible solution is to change the cavity 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)
ERROR MESSAGES IN
LOGFILES
=>> PBS:
job killed: walltime 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 %NprocLinda=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
down
Solution: 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
喜欢
0
赠金笔
前一篇：win8找不到网络打印机