> Dear Sir:
> I was confused by the regulation of how the atoms ID is defined when building up the geometry model by using “lattice” command.When i output the parameters of a group of atoms, i can not get any patterns and can not find related description in the manual.Waiting for your help,thanks a lot~
>
> Regard,
> frank
|
If you run in parallel, then each processor’s atoms will have consecutive
IDs and then the next processor’s, etc.
So you will get different ID assignments when running on different #'s of procs.
Steve
Hi, all:
I’m trying to use reax to simulate polydimethylsiloxane (Si10C22H66O9). I used the ffield.reax file from the potential folder. I have also attached my input file. However, lammps does not seem to produce anything with this input file. If I change ‘pair_coeff * * ffield.reax 1 2 3 6’ to ‘pair_coeff * * ffield.reax 1 2 3 5’, the program run just fine. I notice that in the manual, it said that Si is temporarily removed. Then, I tried to copy all the Si parameters to replace all the S parameters, hoping replacing S with Si would solve the problem. However, it still doesn’t work. I would appreciate any suggestions! (a partial of the data file is attached too.)
Sincerely,
Tengfei Luo
What does "it doesn't work" mean? Is there
an error message?
Steve
2009/9/16 Tengfei Luo <[email protected]...>:
Hi, Steve:
It doesn't actually run MD but only copied the input file to the log file.
Here is what I got for the log file:
But if I change "pair_coeff * * ffield.reax 1 2 3 6" to "pair_coeff * * ffield.reax 1 2 3 5"
the MD went through well.
If you're saying that you edited the REAX potential file to add an element 6,
then when you access it with ffield.reax 1 2 3 6, things go bad, but not when
you use ffield.reax 1 2 3 5 and only access the elements that came
with the file ...
Then I think you must have done something invalid to the potential file.
Steve