[lammps-users] Crack in MD region, ATC thermal example

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1

Dear Lammps Users,

I am using the in.bar1d example for solid argon. but I provided the initial trajectory of the solid argon as a system that has a small crack at its edge. but I am getting the error:
ERROR on proc 0: Non-numeric atom coords - simulation unstable (src/OPENMP/domain_omp.cpp:58)

right at the beginning of my simulation.
I don’t know what the problem is.
And as another problem, in the in.bar1d example, I don’t quite get why the system dimension in temp.init file is very different from the dimensions stated in the in.bar1d code for the mdregion. the dimensions in the temp.init are
-27.025 27.025 xlo xhi
-16.215 16.215 ylo yhi
-16.215 16.215 zlo zhi
while the mdregion specified in the code is:
region mdInternal block -5 5 -3 3 -3 3

I think my main problem is that I do not understand what is happening in the original example in terms of system formation.
I would appreciate your help.
Sincerely,
Melika Vokhshoorikoohi

2

Your main problem is not reading the manual carefully enough.
For example, a careful reading of the documentation for the region command should confirm that there are indeed NO differences in the dimensions.

3

I asked my question vaguely, I did not mean the dimension I meant the size. The size of the md region is different from the size expressed in the input data file. But my problem is solved now because as Mr. Niknafs said, my simulation region had to be bigger than the MD+FE region combined.
Sincerely,
Melika Vokhshoori

4

I understood size and they are not different. As I wrote before, you need to read the LAMMPS manual with more care and attention to detail.