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test/lammps/in.min

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  1. # 2d Lennard-Jones melt and subsequent energy minimization

  2. 

  3. units		lj

  4. dimension	2

  5. atom_style	atomic

  6. 

  7. lattice		sq2 0.8442

  8. region		box block 0 20 0 20 -0.1 0.1

  9. create_box	1 box

  10. create_atoms	1 box

  11. mass		1 1.0

  12. 

  13. velocity	all create 5.0 87287 loop geom

  14. 

  15. pair_style	lj/cut 2.5

  16. pair_coeff	1 1 1.0 1.0 2.5

  17. pair_modify	shift yes

  18. 

  19. neighbor	0.3 bin

  20. neigh_modify	delay 0 every 1 check yes

  21. 

  22. fix		1 all nve

  23. fix		2 all enforce2d

  24. 

  25. dump		1 all atom 100 dump.min

  26. 

  27. #dump		2 all image 50 image.*.jpg type type &

  28. #		zoom 1.6 adiam 1.5

  29. #dump_modify	2 pad 4

  30. 

  31. #dump		3 all movie 50 movie.mpg type type &

  32. #		zoom 1.6 adiam 1.5

  33. #dump_modify	3 pad 4

  34. 

  35. thermo		100

  36. 

  37. run		1000

  38. 

  39. neigh_modify	delay 0 every 1 check yes

  40. 

  41. #dump_modify	1 every 25

  42. 

  43. thermo		50

  44. minimize	1.0e-6 0.001 1000 10000