VMD-L Mailing List

From: Mayne, Christopher G (cmayne2_at_illinois.edu)
Date: Mon Aug 17 2015 - 14:31:52 CDT

Francesco,

Based on the information provide this is a Gaussian error rather than an error with ffTK. I quickly Googled around and found this:

http://www.ace-net.ca/wiki/Gaussian_Error_Messages#Operation_on_file_out_of_range

which suggests that the error has something to do with reading/writing to a file.

Regards,
Christopher Mayne

On Aug 16, 2015, at 5:54 AM, Francesco Pietra wrote:

forgot to specify the input

Gaussian 09: EM64L-G09RevD.01 24-Apr-2013
                15-Aug-2015
 ******************************************
 %chk=fmnh-opt.chk
 %nproc=16
 Will use up to 16 processors via shared memory.
 %mem=120GB
 -------------------------------------------------------
 # MP2/6-31G* Stable=Opt SCF=Tight Geom=PrintInputOrient

......
 Symbolic Z-matrix:
 Charge = -3 Multiplicity = 1

---------- Forwarded message ----------
From: Francesco Pietra <chiendarret_at_gmail.com<mailto:chiendarret_at_gmail.com>>
Date: Sun, Aug 16, 2015 at 12:43 PM
Subject: ffTK problems with Gaussian OPT
To: VMD Mailing List <vmd-l_at_ks.uiuc.edu<mailto:vmd-l_at_ks.uiuc.edu>>

Hello:

I generated the Gaussian .gau input with ffTK (vmd 1.9.2 on GNU Linux amd64 jessy) and I am getting problems in optimizing the structure (heavy atoms for HR X-ray diffraction, H-atoms added with CHIMERA, 52 total atoms).

First, the Gaussian optimization crashed because of "The wavefunction has an RHF -> UHF instability".

On adding "Stable=Opt" to the to the route section, segmentation violation occurred.

On replacing "Opt=(Redundant)" with "Stable=Opt" in the route section, the log file tells

Eigenvectors of the stability matrix:

 Eigenvector 1: Triplet-A Eigenvalue=-0.0264435 <S**2>=2.000
     106 ->121 -0.18719
     110 ->121 0.18052
     110 ->122 0.34361
     113 ->121 0.23785
     114 ->121 0.13098
     117 ->121 -0.18294
     117 ->122 0.23046
 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 1 LETran= 28.
 The wavefunction has an RHF -> UHF instability.
 Operation on file out of range.
 FileIO: IOper= 2 IFilNo(1)= -554 Len= 46680 IPos= 0 Q= 47912003969888

 dumping /fiocom/, unit = 1 NFiles = 82 SizExt = 33554432 WInBlk = 524288
                   defal = F LstWrd = 104333312 FType=2 FMxFil=10000

...........................
dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 524288
                   defal = T LstWrd = 1048576 FType=2 FMxFil=10000

 Number 0
 Base 524288
 End 1048576
 End1 1048576
 Wr Pntr 524288
 Rd Pntr 524288
 Length 524288
 Error termination in NtrErr:
 NtrErr Called from FileIO.

I know what Gaussian says about the last message above. However, the wavefunction instability is not mentioned by Gaussian in that context.

--------------------------

I have been working on a full node, 16 cores, 120GB, and there is no problem of disk space, either for final files or scratch.

I suspect that the RHF->UHF message originated from misinterpreting the singlet (conjugated, charge -3) as a triplet.

thanks for advice

francesco pietra