Hello I have problem in lammps with dump file style, i need dump file per
atom to calulate correlation function is order in 0.1 microseconds because
read dump file of total atoms is very slow and large file ,have some ideas
to modify the code.
I hope your help
thank you very much
Bye
Samuel
Hello I have problem in lammps with dump file style, i need dump file per
atom to calulate correlation function is order in 0.1 microseconds because
read dump file of total atoms is very slow and large file ,have some ideas
to modify the code.
you can define a group that contains only one atom (or a few)
and dump that instead of the whole system.
you should also be aware that the parsing of text is the most
time consuming part, so writing a binary output might be
speed things up.
in general, i would suspect that there is _much_ more room
for improvement on the side of your correlation code than
in having your output split into many files. most of these kinds
of codes are not implemented very efficiently.
a final option would be to implement your correlation function
calculation directly from within lammps.
cheers,
axel.
There is a fix ave/correlate you could look at,
which will compute correlations on the fly.
Steve