Hi there everybody.
I got my data file from mixing an isolated NP’s data and part of the solvatedNP’s data. (just carefully copied the water parts into the first one).
When I run the calculation it says:
ERROR on proc 0: Unknown identifier in data file: 58 4 25 27 29 28
Now that line is a dihedral line in the middle of the list.
I checked if there was any mismatchin between declared numbers of atoms/bonds/angles/etc and the listed one, but no, they match.
Any suggestion?
Regards
Michele
Hi there everybody.
I got my data file from mixing an isolated NP's data and part of the
solvatedNP's data. (just carefully copied the water parts into the first
one).When I run the calculation it says:
ERROR on proc 0: Unknown identifier in data file: 58 4 25 27 29 28
Now that line is a dihedral line in the middle of the list.
I checked if there was any mismatchin between declared numbers of
atoms/bonds/angles/etc and the listed one, but no, they match.
that error is usually the consequence of an incorrectly formatted data
file. not easy to tell in which way. you may have too many or too few
columns in the Atoms section, e.g. by formatting it for a different
atom style. or you may have put data in lines that are to be skipped.
axel.