I have an error during equlibration : ERROR: Lost atoms: original 1530 current 1466 (…/thermo.cpp:392)
Dont know what is the reason and how to solve the problem. Also how to know the centro/atom for silicon! Thanks
Mohamed
------------------------ INITIALIZATION ----------------------------
units metal
dimension 3
boundary p p p
atom_style atomic
----------------------- ATOM DEFINITION ----------------------------
variable latparam equal 5.43
region whole block 0 30 0 30 0 30
create_box 1 whole
lattice diamond ${latparam} orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
mass 1 28.0855
create_atoms 1 region whole
replicate 1 1 1
------------------------ FORCE FIELDS ------------------------------
pair_style sw
pair_coeff * * si.sw Si
neighbor 2.0 bin
neigh_modify delay 0 every 10 check yes
------------------------- SETTINGS ---------------------------------
compute csym all centro/atom 4
compute eng all pe/atom