AMBER Archive (2008)

Subject: Re: AMBER: RED III execution problem

From: FyD (fyd_at_q4md-forcefieldtools.org)
Date: Thu Jul 03 2008 - 04:25:24 CDT

Quoting ben rodriguez <bramber_at_live.com>:

> I am trying to generate RESP charges using RED III, and GAMESS. I
> get this error from the RED log file:
>
> CHARGE TYPE = RESP-A1
> ---------------------------
>
> ===========================================================================
> ======================= Single molecule ===========================
> The molecule TITLE is "HOP"
> The TOTAL CHARGE value of the molecule is "0"
> The SPIN MULTIPLICITY value of the molecule is "1"
> ===========================================================================
>
> Unknown output detected !
> Invalid optimization OUTPUT !

So far, R.E.D.-III only recognizes geometry optimization outputs
generated from the Gaussian (94, 98, 03), GAMESS-US or PC-GAMESS
programs.

Using those programs, this "Invalid optimization OUTPUT" can have
three origins:

-1 The QM job generated is not valid. It did not finish correctly:
check the following words in the Gaussian/GAMESS output:

Gaussian:
Author names
  ...
Stationary point found
  ...
Standard orientation
  ...
Normal termination of Gaussian => Correct job

GAMESS:
Author names
  ...
EQUILIBRIUM GEOMETRY LOCATED
  ...
EXECUTION OF GAMESS TERMINATED NORMALLY => Correct job

-2 The atom order in the .p2n file is not the same than that observed
in the "Standard orientation" (after the "Stationary point found"
words) [Gaussian], or after the "EQUILIBRIUM GEOMETRY LOCATED" words
[GAMESS/PC-GAMESS].
=> rebuild your p2n file according to the atom order found in the QM output.

-3 You have a frequency job in the Gaussian output. In this case, just
remove this 'second' QM JOB1b (because of the "Freq" keyword):

"JOB1" for gaussian with such a route "Opt=Tight Freq"

"JOB1a" geometry optimization
  ...
Stationary point found
  ...
Standard orientation
  ...
Normal termination of Gaussian
"JOB1b" frequency calculation |
  ... |
Standard orientation | removed this part
  ... | with a text editor
Normal termination of Gaussian | from the ouput

In this third case, see
http://q4md-forcefieldtools.org/Tutorial/Tutorial-1.php#6 ; In the
section "-4", it is written:

" Finally, the frequency job available in the Gaussian output has to
be removed from the QM output (R.E.D. II and III only recognize
optimization output, and generates an error message if an optimization
job followed by frequency calculations is used as input; this might be
changed in R.E.D. IV)."

regards, Francois

PS Please, check the bug fix on the R.E.D. web site...

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