## VMD-L Mailing List

**From:** Mayne, Christopher G (*cmayne2_at_illinois.edu*)

**Date:** Tue Sep 15 2015 - 08:07:10 CDT

**Next message:**Kevin C Chan: "Autopsf problem"**Previous message:**fvlieffe: "fftk Bond guassian input for hessian calculation"**In reply to:**fvlieffe: "fftk Bond guassian input for hessian calculation"**Next in thread:**Chitrak Gupta: "Re: fftk Bond guassian input for hessian calculation"**Reply:**Chitrak Gupta: "Re: fftk Bond guassian input for hessian calculation"**Messages sorted by:**[ date ] [ thread ] [ subject ] [ author ] [ attachment ]

The Gaussian job is terminating with a FileIO error, which means that it can't access a particular file that it is looking for. One thing to note about the way ffTK sets up the Hessian calculation is that it will pull geometry information from the checkpoint file output from the geometry optimization (this is why you have to specify it in the input). ffTK makes a copy of this checkpoint file and names it using the same user-provided filename for writing the Gaussian input (GAU) file (i.e. if hess.gau is the output file, the checkpoint file will be copied to hess.chk). From the data you've provided, this file is named hess.chk. If you are running the Gaussian job elsewhere, you will need to also copy this CHK file along with the GAU file. Further, I have also run across instances where job submission scripts on a cluster will copy the input file to a compute node to perform the calculation. If the CHK file isn't copied to the compute node as well, you will generally get a similar FileIO error message.

This is solved either by modifying the submission script to copy the CHK file to the compute node as well, or modify the input GAU file to provide the full path to the checkpoint file.

To make a long story short, I don't know for sure what your error is, but this is where I would start troubleshooting.

Regards,

Christopher Mayne

On Sep 15, 2015, at 6:07 AM, fvlieffe wrote:

*> Dear all,
*

*>
*

*> I am trying to use fftk for parametrization of some derivated pyrimidine
*

*>
*

*> obtaining partial charges was done successfully
*

*>
*

*> for bonded interactions, i generated a gaussian input for Hessian calculations. However Gaussian (g09) run exits with the error.
*

*>
*

*> final few lines from the output:
*

*>
*

*>
*

*> dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 512
*

*> defal = T LstWrd = 65536 FType=2 FMxFil=10000
*

*>
*

*> Number 0
*

*> Base 40448
*

*> End 65536
*

*> End1 65536
*

*> Wr Pntr 40448
*

*> Rd Pntr 40448
*

*> Length 25088
*

*> Error termination in NtrErr:
*

*> NtrErr Called from FileIO.
*

*>
*

*>
*

*> Here I copied gaussian input file as well,
*

*> I do not understand were this error is coming from?
*

*>
*

*> thank you
*

*>
*

*>
*

*> Gaussian input (created by fftk):
*

*>
*

*> %chk=hess.chk
*

*> %nproc=4
*

*> %mem=128GB
*

*> # MP2/6-31G* Geom=(AllCheck,ModRedundant) Freq NoSymm IOp(7/33=1) SCF=Tight Guess=Read
*

*>
*

*> B * * K
*

*> A * * * K
*

*> L * * * K
*

*> D * * * * K
*

*> B 2 1 A
*

*> B 6 1 A
*

*> B 7 1 A
*

*> B 3 2 A
*

*> B 8 2 A
*

*> B 4 3 A
*

*> B 9 3 A
*

*> B 5 4 A
*

*> B 6 5 A
*

*> B 12 5 A
*

*> B 10 9 A
*

*> B 11 9 A
*

*> B 13 12 A
*

*> B 14 12 A
*

*> B 15 12 A
*

*> A 3 2 1 A
*

*> A 8 2 1 A
*

*> A 5 6 1 A
*

*> A 6 1 2 A
*

*> A 7 1 2 A
*

*> A 4 3 2 A
*

*> A 9 3 2 A
*

*> A 8 2 3 A
*

*> A 5 4 3 A
*

*> A 10 9 3 A
*

*> A 11 9 3 A
*

*> A 9 3 4 A
*

*> A 6 5 4 A
*

*> A 12 5 4 A
*

*> A 13 12 5 A
*

*> A 14 12 5 A
*

*> A 15 12 5 A
*

*> A 7 1 6 A
*

*> A 12 5 6 A
*

*> A 11 9 10 A
*

*>
*

*>
*

*>
*

*>
*

*>
*

*> --
*

*> Van Liefferinge François
*

*> Phd Student in Chemistry
*

*> S.F.M.B., Université Libre de Bruxelles
*

*> Campus Plaine CP 206/2
*

*> Bâtiment BC, local 1C4.107
*

*> Blvd. du Triomphe
*

*> B-1050 Bruxelles
*

*> BELGIQUE
*

*>
*

**Next message:**Kevin C Chan: "Autopsf problem"**Previous message:**fvlieffe: "fftk Bond guassian input for hessian calculation"**In reply to:**fvlieffe: "fftk Bond guassian input for hessian calculation"**Next in thread:**Chitrak Gupta: "Re: fftk Bond guassian input for hessian calculation"**Reply:**Chitrak Gupta: "Re: fftk Bond guassian input for hessian calculation"**Messages sorted by:**[ date ] [ thread ] [ subject ] [ author ] [ attachment ]