diff --git a/examples/prd/in.prd b/examples/prd/in.prd index e6e1ed6bf53f5bd04404782757131d167d661502..09a6fd850b21d0d164f5986ebe23708e9ce1ee77 100644 --- a/examples/prd/in.prd +++ b/examples/prd/in.prd @@ -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 diff --git a/examples/reax/in.reax.rdx b/examples/reax/in.reax.rdx index 053546577ecc15307ae54a22e4febd2ff20f2e97..7f3b8c0e675d75288a168017c9d19fff882096bc 100644 --- a/examples/reax/in.reax.rdx +++ b/examples/reax/in.reax.rdx @@ -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 diff --git a/examples/reax/in.reaxc.tatb b/examples/reax/in.reaxc.tatb index 0c959f30fe85d4997cf5824a62ee06cb97115187..b4cdcaa13e1110303d3093e335d0dbbd33b3cb98 100644 --- a/examples/reax/in.reaxc.tatb +++ b/examples/reax/in.reaxc.tatb @@ -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