Gaussian Error Messages

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Author: Cory C. Pye

Contents

Normal Termination of Gaussian XX

Normally Gaussian will terminate with a line such as

 Job cpu time:  0 days  6 hours 57 minutes 42.2 seconds.
 File lengths (MBytes):  RWF= 4743 Int=    0 D2E=    0 Chk=    9 Scr=    1
 Normal termination of Gaussian 98.

If a job fails without producing an error message (but with a normal looking output), it usually means that the job exceeded the allocated time (h_rt=HH:MM:SS) or, more rarely, that your disk quota has been exceeded.

Erroneous Write

Description of Error

Near the end of the output, it reads something similar to

Erroneous write. write 122880 instead of 4239360.
fd = 3
Erroneous write. write 122880 instead of 4239360.
fd = 3
writwa
writwa: File exists

or

Erroneous write. write -1 instead of 3648000. 

fd = 4
writwa
writwa: No space left on device

or

Erroneous write during file extend. write -1 instead of 8192
Probably out of disk space.
Write error in NtrExt1
Explanation of Error

Typically, this occurs when you have run out of disk space. This could potentially occur if the disk is physically full, or if you have exceeded your quota, or (more rarely) a network drive is unavailable because of a communications disruption.

Fixing the Error
  • Check your disk quota (quota) and disk space (df -k, du -sk). Delete unnecessary files, or
  • Your job may simply be too big to run on current hardware. Try using a smaller basis set.

Link 9999

Description of Error

At the end of your output, you get lines such as

 Error termination request processed by link 9999.
 Error termination via Lnk1e in /disc30/g98/l9999.exe.

A few pages above, you get a line such as

 Maximum Force            0.020301     0.000450     NO 
 RMS     Force            0.007068     0.000300     NO 
 Maximum Displacement     0.078972     0.001800     NO 
 RMS     Displacement     0.023716     0.001200     NO 
 Predicted change in Energy=-3.132299D-05
 Optimization stopped.
    -- Number of steps exceeded,  NStep=  34
    -- Flag reset to prevent archiving.
                       ----------------------------
                       ! Non-Optimized Parameters !
                       ! (Angstroms and Degrees)  !
Explanation of Error

This means that the Gaussian job terminated abnormally in some fashion. Typically, it means that a geometry optimization has not converged.

Fixing the Error

Geometry optimizations usually fail to converge for one of a few reasons.

  • If your initial starting structure is not good, then you should ask if you can provide a better starting structure, for example, one optimized at a lower level of theory. However, if it looks as if the structure is converging to what you want, as seen in your visualizer of choice, then one should restart the optimization from the last step, for example by using geom=allcheck in the route line, and it generally is a good idea to also use opt=CalcFC in these situations if it is not too expensive (say HF or DFT).
  • If your starting force constants matrix (Hessian) is poor, use a better one. This typically manifests itself when they vary a lot between levels, or if there is a large geometry change during the optimization. One can carry out a series of linked jobs (--Link1--). If you have a previous job, then usually Opt=ReadFC works well, but occasionally Opt=CalcFC, or rarely Opt=CalcAll are needed. In these cases, the forces are often converged, but the steps are not, and the final output will look like
         Item               Value     Threshold  Converged?
 Maximum Force            0.000401     0.000450     YES
 RMS     Force            0.000178     0.000300     YES
 Maximum Displacement     0.010503     0.001800     NO 
 RMS     Displacement     0.003163     0.001200     NO 
  • Rarely, the coordinate system itself may be at fault. If z-matrix coordinates are being used, then in some cases, poor choices can be made, which result in angles, or three consecutive atoms of the four atoms used to define a torsion angle (dihedral angle) may be collinear (the angle is close to 0 or 180 degrees), which can give problems. In this case one can either formulate a better z-matrix or use the default redundant internal coordinates.
  • If these methods fail, another option would be to change the optimization method from the default to another type, such as opt=ef (if the number of variables is less than 50) or opt=gdiis (for floppy molecules).

angle Alpha is outside the valid range of 0 to 180

Description of Error

At the end of your output, you get a line such as

 ------------------------------------------------------------------------
 Error termination via Lnk1e in /disc30/g98/l716.exe.

The lines above will be a z-matrix, above which will contain lines such as

  Error on Z-matrix card number    9
 angle Alpha is outside the valid range of 0 to 180.
 Conversion from Z-matrix to cartesian coordinates failed:
 ------------------------------------------------------------------------
                         Z-MATRIX (ANGSTROMS AND DEGREES)
 CD Cent Atom  N1     Length/X     N2    Alpha/Y     N3     Beta/Z      J
 ------------------------------------------------------------------------
...
  9   9  H     8   0.962154(  8)   1   -1.879( 16)   2    0.000( 23)   0
...
Explanation of Error

This means that the Gaussian job terminated abnormally because an angle x in the z-matrix optimized to become outside the allowed range of 0 < x < 180.

Fixing the Error

This can happen if there are large geometry changes in a molecule, especially one composed of interacting fragments, and one must either re-define the z-matrix, or use a different coordinate system.

Reading basis center

Description of Error

At the end of your output, you get a line such as

 End of file reading basis center.
 Error termination via Lnk1e in /disc30/g98/l301.exe.
 Job cpu time:  0 days  0 hours  0 minutes  1.9 seconds.
 File lengths (MBytes):  RWF=   11 Int=    0 D2E=    0 Chk=   10 Scr=    1
Explanation of Error

This is an input error. You are attempting to read in a general basis set but you forgot to put in the basis set.

Fixing the Error

Put in the basis set, or remove the gen from the route line and specify an internal basis set.

Operation on file out of range

Description of Error

At the end of your output, you get a line such as

 Error termination in NtrErr:
 NtrErr Called from FileIO.

Above this, you have something like

 Operation on file out of range.
FileIO: IOper= 2 IFilNo(1)=-19999 Len=     1829888 IPos=  -900525056 Q=       4352094416


 dumping /fiocom/, unit = 1 NFiles =   109 SizExt =    524288 WInBlk =      1024
                   defal = T LstWrd =  7437256704 FType=2 FMxFil=10000

... a lot of numbers

Explanation of Error

This typically happens when you try to retrieve something from the checkpoint file (Opt=ReadFC or guess=read or geom=allcheck/modify) that is not there, either because you did not calculate it previously, or you ran out of disk space/time in the middle of a job and the information needed wasn't written to the checkpoint file.

Fixing the Error

Don't ask for the information in the checkpoint file (i.e. re-calculate or type in what you need)

End of file in GetChg

Description of Error

At the end of your output, you get a line such as

 Symbolic Z-matrix:
 End of file in GetChg.
 Error termination via Lnk1e in /disc30/g98/l101.exe.
 Job cpu time:  0 days  0 hours  0 minutes  0.5 seconds.
 File lengths (MBytes):  RWF=    6 Int=    0 D2E=    0 Chk=   11 Scr=    1
Explanation of Error

You have specified an input in which the charge/multiplicity line is required, but you forgot to put it in. Alternatively, you meant to read the charge/multiplicity from the checkpoint, but forgot to put geom=allcheck in the route section.

Fixing the Error

Put the charge/multiplicity line in, or put geom=allcheck in the route section.

Change in point group or standard orientation

Description of Error

At the end of your output, you get a line such as

 Stoichiometry    CdH14O7(2+)
 Framework group  C2[C2(CdO),X(H14O6)]
 Deg. of freedom   30
 Full point group                 C2      NOp   2
 Omega: Change in point group or standard orientation.

 Error termination via Lnk1e in /disc30/g98/l202.exe.
 Job cpu time:  0 days  3 hours 35 minutes 40.8 seconds.
 File lengths (MBytes):  RWF=   58 Int=    0 D2E=    0 Chk=   19 Scr=    1
Explanation of Error

During the optimization process, either the standard orientation or the point group of the molecule has changed. If the former, a visualization program will show this as a sudden flipping of the structure (typically by 180 degrees). This error is a lot less common since Gaussian 03 was released.

Fixing the Error
  • This can indicate that your z-matrix is not correctly specified, if you go from a point group (e.g C2v) to a subgroup of the point group (C2 or Cs or C1).
  • If the point group here is correct, it could indicate that your starting structure had too high symmetry and you should desymmetrize it.
  • (Rare) If the point group here is incorrect (of higher symmetry), then your z-matrix should be reformulated with more symmetry.
  • If you don't care about symmetry, then you could turn symmetry completely off.

Unrecognized atomic symbol

Description of Error

At the end of your output, you get a line such as

 General basis read from cards:  (6D, 7F)
 Unrecognized atomic symbol ic2 
 Error termination via Lnk1e in /disc30/g98/l301.exe.
 Job cpu time:  0 days  0 hours  0 minutes  1.6 seconds.
 File lengths (MBytes):  RWF=    6 Int=    0 D2E=    0 Chk=   12 Scr=    1
Explanation of Error

You are reading in a general basis set, but the atom specified (in the above example, ic2) does not match any standard atomic symbol. This can also happen in a link job if a previous step uses default coordinates (which wipes the z-matrix) and then you try to modify the z-matrix with geom=modify. The z-matrix variable section is ignored, but it may be attempted to be interpreted as basis set information.

Fixing the Error

Type in the correct atomic symbol.

Convergence failure -- run terminated

Description of Error

At the end of your output, you get a line such as

 >>>>>>>>>> Convergence criterion not met.
 SCF Done:  E(RHF) =  -2131.95693715     A.U. after  257 cycles
             Convg  =    0.8831D-03             -V/T =  2.0048
             S**2   =   0.0000
 Convergence failure -- run terminated.
 Error termination via Lnk1e in /disc30/g98/l502.exe.
 Job cpu time:  0 days  0 hours  5 minutes  0.5 seconds.
 File lengths (MBytes):  RWF=   15 Int=    0 D2E=    0 Chk=    8 Scr=    1

or

  >>>>>>>>>> Convergence criterion not met.
 SCF Done:  E(UHF) =  -918.564956094     A.U. after   65 cycles
             Convg  =    0.4502D-04             -V/T =  2.0002
             S**2   =   0.8616
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.8616,   after     0.7531
 Convergence failure -- run terminated.
 Error termination via Lnk1e in /disc30/g98/l502.exe.
 Job cpu time:  0 days  0 hours  3 minutes 56.2 seconds.
 File lengths (MBytes):  RWF=   11 Int=    0 D2E=    0 Chk=    8 Scr=    1
Explanation of Error

The SCF (self-consistent field) procedure has failed to converge.

Fixing the Error

The SCF procedure might fail to converge if a poor guess is provided for the molecular orbitals.

  • Try using a better guess (guess=read) by carrying out an SCF using the same starting structure, but at a lower level of theory such as HF/STO-3G.
  • If this doesn't work, one could try using an alternate SCF converger such as SCF=QC or SCF=XQC (if you expect difficulties before you start running).

In some cases, a poor geometry can result in an unconverged SCF, if a bond is way too long or too short.

  • Fixing the initial geometry may fix the problem.

In some cases, the optimizer itself takes a bad step, resulting in this error.

  • Resubmitting the job with the penultimate (or another) point and a newly evaluated Hessian can fix this.

FOPT requested but NVar= XX while NDOF= YY

Description of Error

At the end of your output, you get a line such as

 FOPT requested but NVar= 29 while NDOF= 15.
 Error termination via Lnk1e in /disc30/g98/l202.exe.
 Job cpu time:  0 days  0 hours  0 minutes  1.3 seconds.
 File lengths (MBytes):  RWF=   11 Int=    0 D2E=    0 Chk=    1 Scr=    1
Explanation of Error

You have requested a full optimization (FOpt), including checking the variables to make sure the correct number are present. The check indicates that there is an error.

Fixing the Error

If NDOF is less than NVar, then it means that the molecule is being run in a lower symmetry than it actually is, and you should consider running it with higher symmetry. If NVar is less than NDIF, it usually means that your z-matrix has too many constraints, not appropriate to the actual symmetry. You can bypass the check using Opt instead of FOpt, but this is not recommended.

Unable to project read-in occupied orbitals.

Description of Error

At the end of your output, you get lines such as

 Initial guess read from the checkpoint file:
 BiAq7_3+_C2.chk
 Unable to project full set of read-in orbitals.
 Projecting just the  36 occupied ones.
 Unable to project read-in occupied orbitals.
 Error termination via Lnk1e in /disc30/g98/l401.exe.
 Job cpu time:  0 days  0 hours  0 minutes 29.5 seconds.
 File lengths (MBytes):  RWF=   18 Int=    0 D2E=    0 Chk=   17 Scr=    1
Explanation of Error

You are reading in a molecular-orbital guess from the checkpoint file, but the projection from the old to the new basis set has failed. This can happen if certain pseudopotential basis sets (CEP-121G*) are used with polarization functions where no polarization functions actually exist. In some cases Gaussian uses a placeholder polarization functions with zero exponent.

Fixing the Error
  • Don't use CEP-121G*, use CEP-121G for the elements in question (it is the same as CEP-121G for many elements)
  • A workaround is not to use the guess.

KLT.ge.NIJTC in GetRSB

Description of Error

At the end of your output, you get lines such as

 (rs|ai) integrals will be sorted in core.
 KLT.ge.NIJTC in GetRSB.
 Error termination via Lnk1e in /disc30/g98/l906.exe.
 Job cpu time:  0 days  0 hours  0 minutes 32.7 seconds.
 File lengths (MBytes):  RWF=  514 Int=    0 D2E=    0 Chk=   10 Scr=    1
Explanation of Error

The MP2 calculation has failed. It may be related to the pseudopotential problem above.

Fixing the Error

Don't use CEP-121G*, use CEP-121G for the elements in question (it is the same as CEP-121G for many elements)

Symbol XXX not found in Z-matrix

Description of Error

At the end of your output, you get lines such as

 Symbol "H3NNN" not found in Z-matrix.
 Error termination via Lnk1e in /disc30/g98/l101.exe.
 Job cpu time:  0 days  0 hours  0 minutes  0.5 seconds.
 File lengths (MBytes):  RWF=    6 Int=    0 D2E=    0 Chk=   14 Scr=    1
Explanation of Error

This is an input error. You have typed in a variable name (in the above example, H3NNN) that is not in the z-matrix.

Fixing the Error

Either type the correct symbol, or add it to the z-matrix, as required.

Variable X has invalid number of steps.

Description of Error

At the end of your output, you get lines such as

 Scan the potential surface.
 Variable   Value     No. Steps Step-Size
 -------- ----------- --------- ---------
 Variable  1 has invalid number of steps      -1.
 Error termination via Lnk1e in /disc30/g98/l108.exe.
 Job cpu time:  0 days  0 hours  0 minutes  0.7 seconds.
 File lengths (MBytes):  RWF=   11 Int=    0 D2E=    0 Chk=   13 Scr=    1
Explanation of Error

This is an input error. You are attempting to do a generate rigid potential energy scan. Most likely, you have two blank lines instead of one between the z-matrix and the variables.

Fixing the Error

Delete the extra blank line.

Problem with the distance matrix.

Description of Error

At the end of your output, you get lines such as

  Problem with the distance matrix.
 Error termination via Lnk1e in /disc30/g98/l202.exe.
 Job cpu time:  0 days  9 hours 11 minutes 14.3 seconds.
 File lengths (MBytes):  RWF=  634 Int=    0 D2E=    0 Chk=   10 Scr=    1
Explanation of Error

This can be an input error. At least two atoms are too close together, with the list given above. (Rare) Sometimes this can be a program error, particularly when one of the distances is NaN. This can happen when trying to optimize diatomics and you start off with too large a distance.

Fixing the Error

You will need to check variables and the z-matrix of the atoms in question to make sure there are no atoms closed together. This can be a result of a missing minus sign in a torsion for molecules with planes of symmetry, in which the two atoms related by the plane of symmetry are now coincident (if distance is exactly 0).

End of file in ZSymb

Description of Error

At the end of your output, you get lines such as

 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 End of file in ZSymb.
 Error termination via Lnk1e in /disc30/g98/l101.exe.
 Job cpu time:  0 days  0 hours  0 minutes  0.6 seconds.
 File lengths (MBytes):  RWF=    6 Int=    0 D2E=    0 Chk=    9 Scr=    1
Explanation of Error

This is an input error. It can't find the z-matrix. Most likely you intended to get the z-matrix and parameters from the checkpoint file, but forgot to type geom=check.

Fixing the Error

Add geom=check.

Linear search skipped for unknown reason

Description of Error

At the end of your output, you get lines such as

 RFO could not converge Lambda in  999 iterations.
 Linear search skipped for unknown reason.
 Error termination via Lnk1e in /disc30/g98/l103.exe.
 Job cpu time:  0 days  7 hours  9 minutes 17.0 seconds.
 File lengths (MBytes):  RWF=   21 Int=    0 D2E=    0 Chk=    6 Scr=    1
Explanation of Error

The rational function optimization was not successful during a linear search. Most likely the Hessian is no longer valid.

Fixing the Error

Restart optimization using Opt=CalcFC.

Variable index of 3000 on card XXX is out of range, NVar=XX

Description of Error

At the end of your output, you get lines such as

 Variable index of 3000 on card  15 is out of range, NVar=  42.
 Termination in UpdVr1.
 Error termination via Lnk1e in /disc30/g98/l101.exe.
 Job cpu time:  0 days  0 hours  0 minutes  0.5 seconds.
 File lengths (MBytes):  RWF=   11 Int=    0 D2E=    0 Chk=    8 Scr=    1
Explanation of Error

This is an input error. You forgot to add a variable in your Z-matrix to your list. In the above example, it is a variable which defines atom #15.

Fixing the Error

Add the variable.

Unknown center XXX

Description of Error

At the end of your output, you get lines such as

 Unknown center X
 Error termination via Lnk1e in /disc30/g98/l101.exe.
 Job cpu time:  0 days  0 hours  0 minutes  0.5 seconds.
 File lengths (MBytes):  RWF=    6 Int=    0 D2E=    0 Chk=    8 Scr=    1
Explanation of Error

This is an input error. You are trying to define an atom in a Z-matrix using another non-existent atom (in the above example, X)

Fixing the Error

Fix the atom name.

Determination of dummy atom variables in z-matrix conversion failed

Description of Error

At the end of your output, you get lines such as

 Error termination request processed by link 9999.
 Error termination via Lnk1e in /disc30/g98/l9999.exe.
 Job cpu time:  0 days  1 hours 53 minutes 10.4 seconds.
 File lengths (MBytes):  RWF=   20 Int=    0 D2E=    0 Chk=   11 Scr=    1
and just before
 Determination of dummy atom variables in z-matrix conversion failed.
 Determination of dummy atom variables in z-matrix conversion failed.
 NNew=      6.03366976D+01 NOld=      5.07835896D+01 Diff= 9.55D+00
Explanation of Error

The conversion from redundant internal coordinates to Z-matrix coordinates failed because of the dummy atoms. You will have to make do with the Cartesion coordinates.

Fixing the Error

The geometry optimization converged, but Gaussian couldn't convert back to the input z-matrix.

malloc failed

Description of Error

At the end of your output, you get lines such as

malloc failed.: Resource temporarily unavailable
malloc failed.
Explanation of Error

This is not strictly a Gaussian error. It typically means that the computer has run out of memory, perhaps because you asked for too much memory in the %mem line.

Fixing the Error

Reduce the amount of memory.

Charge and multiplicity card seems defective:

Description of Error

At the end of your output, you get lines such as

 ----
 -2 1
 ----
 Z-Matrix taken from the checkpoint file:
 oxalate_2-_Aq1_C2.chk
 Charge and multiplicity card seems defective:
 Charge is bogus.
  WANTED AN INTEGER AS INPUT.
  FOUND A STRING AS INPUT.
 CX      =  0.7995                                                              
                                                        
   ?
 Error termination via Lnk1e in /disc30/g98/l101.exe.
Explanation of Error

This is an input error. If the title line is forgotten when using geom=modify, then it interprets the charge multiplicity line (in the above example, "-2 1") as the title, and then tries to interpret the variable list as the charge/multiplicity line.

Fixing the Error

Put in the title line.

Attempt to redefine unrecognized symbol "XXXXX"

At the end of your output, you get lines such as

 O2WXC  90. 
 Attempt to redefine unrecognized symbol "O2WXC".
 Error termination via Lnk1e in /disc30/g98/l101.exe.
 Job cpu time:  0 days  0 hours  0 minutes  0.5 seconds.
 File lengths (MBytes):  RWF=    6 Int=    0 D2E=    0 Chk=    8 Scr=    1
Explanation of Error

This is an input error. You are attempting a geom=modify, but a variable whose value you are attempting to replace does not exist in the checkpoint file.

Fixing the Error

Either specify the correct checkpoint file or variable.

Inconsistency #2 in MakNEB

At the end of your output, you get lines such as

 Standard basis: 3-21G (6D, 7F)
 Inconsistency #2 in MakNEB.
 Error termination via Lnk1e in /disc30/g98/l301.exe.
 Job cpu time:  0 days  3 hours 46 minutes 57.4 seconds.
 File lengths (MBytes):  RWF=  245 Int=    0 D2E=    0 Chk=   11 Scr=    1
Explanation of Error

This is an input error. You have had a change in point group, and you specified iop(2/15=4,2/16=2,2/17=7) to try to avoid program crashing.

Fixing the Error

Be very careful with iop, or remove altogether.

galloc: could not allocate memory

In the output file, you get

  galloc: could not allocate memory
Explanation of Error

This is a memory allocation error due to lack of memory. Gaussian handles memory in such a way that it actually uses about 1G more than %MEM.

Fixing the Error

The value for %MEM should be at least 1GB less than the value specified in the job submission script. Conversely, the value specified for h_vmem in your job script should be at least 1GB greater than the amount specified in the %MEM directive in your Gaussian input file. The exact increment needed seems to depend on the job type and input details; 1GB is a conservative value determined empirically. Please refer to the Gaussian page for more details.

No such file or directory

In the job output file you get something like

PGFIO/stdio: No such file or directory
PGFIO-F-/OPEN/unit=11/error code returned by host stdio - 2.
 File name = /home/johndoe/scratch/Gau-12345.inp
 In source file ml0.f, at line number 181
  0  0x42bb41
Error: segmentation violation, address not mapped to object
Explanation of Error

The file named in the third line doesn't exist, possibly because the containing directory does not exist. This happens, for example, if you set GAUSS_SCRDIR to a directory that doesn't exist.

Fixing the Error

Create the directory with mkdir, or change the definition of GAUSS_SCRDIR to name an existing directory.

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