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LAMMPS in. file

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Jun 24th, 2013
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  1. clear
  2.  
  3. units           metal
  4. atom_style      charge
  5. boundary        p p s
  6.  
  7. read_data       data.SiO2_offset_1.20_0.45 # generated automatically, -1 charge on O, -2 on Si
  8.  
  9. variable e equal pe
  10. variable et equal etotal
  11.  
  12. dump myDump all custom 1 dump.SiO2_offset_1.20_0.45 id mass x y z q
  13.  
  14. #define atomic masses
  15. mass            1 28.086 # atom label 1 = SiO2 silicon
  16. group           type1 type 1
  17. compute         charge1 type1 property/atom q # computes the charge
  18. compute         q1 type1 reduce ave c_charge1 # q1 = average(charge1) for all charge1 ats
  19. mass            2 16.00 # atom label 2 = oxygen
  20. group           type2 type 2
  21. compute         charge2 type2 property/atom q # computes the charge
  22. compute         q2 type2 reduce ave c_charge2 # q2 = average(charge2) for all charge1 ats
  23.  
  24. pair_style      comb # comb 10, Sinnot et al.
  25. pair_coeff      * * ../potentials/ffield.comb Si O # Si & O are treated with COMB
  26. neighbor        2.0 bin
  27. neigh_modify    every 20 delay 0 check no
  28.  
  29. timestep        0.001
  30.  
  31.  
  32. thermo_style    custom step etotal vol
  33.  
  34. fix             1 all nve
  35. fix             2 all qeq/comb 1 0.0005
  36.  
  37. run 1
  38.  
  39. #fix        freeze all setforce 0.0 0.0 0.0
  40.  
  41. print "Initial potential energy = $e"
  42.  
  43. min_style   cg
  44. minimize        1.0e-20 1.0e-30 200 10000
  45.  
  46. print "Final potential energy = $e"
  47. print "Final total energy = $et"
  48. print "  !!!!  FINISHED  !!!!  "
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