Quoting Eduardo Mendez <pckboy.gmail.com>:
> Geometry optimization(s) is/are being computed for molecule 1 ...
> [ FAILED ]
> See the file(s) "JOB1-gam_m1-1.log"
>
> Any idea why the "Geometry optimization" is not working?.
I tested your GAMESS output file & it looks OK for me. However, there
is something that looks strange to me at the beginning of your QM
output:
cp OXL.inp .//OXL.F05
unset echo
setenv ERICFMT .//ericfmt.dat
setenv MCPPATH .//mcpdata
[..]
My understanding is that OXL.F05 should be in your scratch directory.
So if you copy OXL.inp into .//OXL.F05. Does it mean that your
'working' directory is your 'scratch' directory ?
Here is what I get when I run GAMESS on my machine:
[fyd.localhost ~/GAMESS]$ rungms test > test.log
cp test.inp /usr/local/0QM_SCR/test.F05
unset echo
setenv ERICFMT /usr/local/gamess/ericfmt.dat
setenv EXTBAS /dev/null
setenv IRCDATA /usr/local/0QM_SCR/test.irc
[..]
I run GAMESS from the "/home/fyd/GAMESS" working directory & my
scratch directory is at "/usr/local/0QM_SCR/"
Or does it mean that in the last GAMESS version the "rungms" script
has changed ?
I tried to get the last version of GAMESS without success since the
GAMESS MySQL/PHP download system seems broken. Did you modify the
"rungms" script, can you send me your "rungms" script ?
BTW, you might consider using PC-GAMESS (if your machine is a PC)
since it looks really faster than GAMESS-US.
> Attached is my output and p2n file.
Your P2N file is not correct. Please, see the one I sent you. Your 1st
column of atom name is not correct: The four oxygen atoms should be
chemically equivalent. The two carbons should also be equivalent.
Please read also the tutorial .
http://q4md-forcefieldtools.org/Tutorial/Tutorial-1.php#2
Read in particular the sections:
- General information about charge fitting
- Rules followed by the R.E.D. program for automatic RESP input generation
- Limitations of the R.E.D. versions I and II and creation of the P2N
file format
And, see an example of P2N file .
http://q4md-forcefieldtools.org/Tutorial/Tutorial-1.php#ATOM-NAME2
regards, Francois
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Received on Sun Sep 23 2007 - 06:07:24 PDT
