This is the description of my problem broken down in 3 sections:
I am trying to run a very simple simulation of creating a grain boundary in Cu FCC crystal of size 57.76 x 57.76 x 57.76 A in x, y and z directions.
The created system looks alright when visualised, so that is not a problem, however due to the grain separating the two regions, the top region is somewhat above the grain boundary leading to a small gap of 2-3 A between atoms, so could this be a problem causing this issue?
The schedule is quite simple,
- read the data through data.Cu file written in atomic style
- Do CG run to minimize the system energy and get proper configuration
- Run a npt simulation at 10 K for 10000 steps.
I dont get any error message as simulation does not proceeds beyond first step and hangs their forever.
And it happens even if I use just 1 processor instead of many.
Attached is the in.CuGrain input file for lammps, combined with the potential file and data file, so that you all can have a look.
log.out is the output file for the simulation which shows the problem, and
Cu_mishin1.eam.alloy is the potential file used for the simulation,
I am unable to provide you all with the input data file due to size restriction for the mailing list.
First few lines of the input file are as shown below:
1 atom types
0.0 57.7600 xlo xhi
0.0 57.7600 ylo yhi
0.0 57.7600 zlo zhi
1 63.55 # Mass of Cu atom
1 1 0.0603333 0.0603333 0.0603333
2 1 0.0603333 0.0603333 0.0603333
3 1 0.0603333 0.0603333 3.67033
4 1 0.0603333 0.0603333 3.67033
5 1 0.0603333 0.0603333 7.28033
6 1 0.0603333 0.0603333 7.28033
7 1 0.0603333 0.0603333 10.8903
8 1 0.0603333 0.0603333 10.8903
Any suggestions regarding the issue will be really helpful and I will greatly appreciate your time and concern.
log.out (1.22 KB)
in.CuGrain (1.14 KB)
Cu_mishin1.eam.alloy (690 KB)