[CP2K:444] Re: "Missing critical ForceField parameters!" ... but which ones?

Teodoro Laino teodor... at gmail.com
Mon Dec 3 23:32:11 CET 2007


well.. specifically for this case the point is that there are not  
syntax errors..
The line containing the LJ information for type C is read together  
with the keywords
for NONBONDED.. and cp2k fails only when looks for LJ parameter..  
(i.e. once the information
is loaded into memory)..

It could not fail before because there's nothing to fail in the  
parameter file (i.e. the
file is correct regarding the syntax but is wrong in providing the  
proper informations. Again
according the CHARMM rules you are treating the line with C as  
continuation line of the
NONBONDED parameter.. since we don't parse specifically that line we  
don't catch any error
at this level. What would happen with CHARMM? )

for other possible cases supporting your point of view is better  
treat them separately. ;-)

cheers
teo

On 3 Dec 2007, at 23:22, Guillaume wrote:

> I realize that syntax errors are not caught when the input files are
> read, but only once all the information is loaded into memory, but it
> would still be very useful to have CP2K printing the lines of the
> input files that are responsible for the error.

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