Dear Dr Axel and Dr Plimpton,
I have tried the following:
[...]
2) I have tried to modify my data file so that I could avoid bond deletion
in the first place, as Dr Kohlmeyer suggested. I assigned all atom chains
different numbers (from 1 to 20) and did this for bonds and angles.
i don't understand how that would make a difference.
let me spell it out for you one more/last) time.
you have to create that initial data file somehow, right?
how do you do that? i assume you are using some kind
of program or script, right? so why can't you make that
program or script _not_ generate those bonds and angles
in the first place?? why do you have to have LAMMPS
delete them for you. this seems all backwards to me.
please consider answering questions that _you_ have
been asked for a change before asking new questions.
My datafile looks as follows:
providing a partial data file is a waste of bandwidth.
[...]
and now I try to use the following command to turn off pairwise
interactions between pairs of atoms:
neigh_modify exclude type 1 2
why that???
and repeat this for all types. However, this does not seem to work as I can
still only run the simulation only when i delete bonds... I think I am
missing something important, but I do not understand how to build my file
properly.
...and i don't understand why you are doing those complicated steps.
I'd be grateful if You have any suggestions.
you have received several, but ignored most of them.
axel.
Dear Dr Kohlmeyer,
thank you very much for your reply and for your patience! I apologise for not sending the complete file -- unfortunately,it was too large for a normal e-mail. I apologise again; I will not bother You again with this!
Sincerely yours,
Anna
Dear Dr Kohlmeyer,
thank you very much for your reply and for your patience! I apologise for
not sending the complete file -- unfortunately,it was too large for a normal
e-mail. I apologise again; I will not bother You again with this!
see! you are doing it again.
rather than providing any useful information,
that would actually enable us to help you,
you are just dodging the questions. that is the
worst thing that you can do, if you want your
problem(s) solved.
i cannot force you to do, what i - based on current knowledge -
believe will be helping you the most. i only hope there is a good
reason for it, and not just something stupid.
cheers,
axel.
Dear Dr Kohlmeyer,
Thank you for your e-mail! I have now changed the data-file: I deleted bonds after every 1273 atoms and also deleted the angles but something is not right there --
ERROR on proc 0: Unknown identifier in data file: 25440 20 25459 25460
I have tried to check the file, but I cannot find any obvious mistakes, unfortunately!
Sincerely Yours,
Anna
20.chains.input (2 MB)
Dear Dr Kohlmeyer,
Thank you for your e-mail! I have now changed the data-file: I deleted bonds
after every 1273 atoms and also deleted the angles but something is not
right there --
ERROR on proc 0: Unknown identifier in data file: 25440 20 25459 25460
I have tried to check the file, but I cannot find any obvious mistakes,
unfortunately!
have you checked that the number of bonds and angles matches the number
given in the header section?
axel.
Dear Dr Axel,
yes, I have!
then check again. there is one more bond definition than bonds.
also it looks that you have some "stray" bonds.
axel.