Commit 2d099c8e authored by athomps's avatar athomps
Browse files

Added example of nphug 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6920 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent 1f4bb3fb

examples/prd/in.prd

+3 −1
Original line number Diff line number Diff line
@@ -3,6 +3,8 @@ 
# run this on multiple partitions as

#   mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd



#log             none



units           metal



atom_style      atomic
@@ -72,7 +74,7 @@ neigh_modify every 1 delay 10 check yes 


# equilibrate



run             1000

run             100



# only output atoms near vacancy

examples/reax/in.reax.rdx

+5 −2
Original line number Diff line number Diff line
@@ -32,11 +32,14 @@ neigh_modify every 10 delay 0 check no 


fix		1 all nve



thermo		10

thermo		1

thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq



timestep	1.0



dump		1 all atom 10 dump.reax.rdx

#dump		1 all atom 10 dump.reax.rdx

dump            1 all custom 1 dump.reax.rdx id type q xs ys zs



reset_timestep 1000



run		100

examples/reax/in.reaxc.tatb

+2 −0
Original line number Diff line number Diff line
@@ -40,5 +40,7 @@ timestep 0.0625 


dump		1 all custom 100 dump.reax.tatb id type q x y z



reset_timestep 1000



run		25

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