Wednesday, November 25, 2009

Common error messages in GAMESS: No $data

**** ERROR, NO  $DATA   GROUP WAS FOUND
EXECUTION OF GAMESS TERMINATED -ABNORMALLY-
This error message was produced by the following input file. Can you see what's wrong?

$contrl runtyp=optimize $end
$basis gbasis=pm3 $end
$data
Title
C1
N 7.0 -0.39094 1.95659 0.14008
H 1.0 0.38874 1.60529 -0.40413
H 1.0 -0.08386 2.76975 0.70945
H 1.0 -0.72485 1.22934 0.80007
H 1.0 -1.14035 2.30329 -0.48754
O 8.0 -0.64579 0.16732 2.03360
H 1.0 -0.26212 -0.73042 2.10569
H 1.0 -1.00756 0.26750 2.93979
O 8.0 -1.80535 3.31298 -1.59619
H 1.0 -1.39440 3.81065 -2.33214
H 1.0 -2.74148 3.57968 -1.71559
O 8.0 0.26578 4.05264 1.54485
H 1.0 1.03270 4.27032 2.11226
H 1.0 -0.26135 4.87344 1.64760
$end
The answer is the missing space in front of the $data, and the solution is to add a space in front of it, just like for $contrl and $basis.

7 comments:

Felix said...

so why do the poor users have to check this everytime, rather than the developers adding two lines of code ...

Jan said...

yes, I agree, but it's not up to me.
Still, you get what you pay for :)

baoilleach said...

@Jan: Don't confuse quality with price. I seem to recall that adding a blank line to the end of a Gaussian input file causes problems.

Jan said...

Noel - Point taken!

polaritythread said...

Hey, at least the **** ERROR ... message is informative.

Anonymous said...

thank you so much for the post!! how I love when people help me this way!!! thank you again! :)
Mariana from Argentina

Jan said...

Mariana - you're very welcome. Glad the post was of use!