i am doing simulation for aluminium.I intitially heated crystal uoto 800K. now what i need to do is to create two group.Then heat one group to temperature higher than
the melting temperature and keep the other group atoms fixed.
i need to heat such that its x and y dimension remain unchanged. so i applled barostate in z direction only.But as i know that barostate is applied to whole system.
so how can i correct the barostate.?
To apply thermostat to group i used fix_modify and to fix atoms of other group, i exclude it from time integration. i thought that i should turn off solid group interaction\
so i used neigh_modify command .
can anyone please tell me neigh_modify can correct barostat or not?
I am writing script here.i observed that the temperature of group which is heated suddenly increse from 800K to 1200K and then decrese slowely during inital timesteps.
But if i run same script made for alumina then there is no any increase in themperature is observed.sO Is there any difference between this? please look the below script
and tell me what did i do wrong.
i named the heating group as liquid and fix group as solid.
region box block -0.15 20.5 -0.135 20.5 19.0 40.9 units box
region box1 block -0.15 20.5 -0.135 20.5 -0.2 19.0 units box
region box2 block -0.15 20.5 -0.135 20.5 19.0 40.9 units box
group solid region box1
group liquid region box2
pair_coeff * * Al.in Al
compute 1 all pe
variable pressure equal press
variable peatom equal (pe/atoms)
variable mass_g equal mass(all)/6.02e23
variable vol_cm3 equal vol*1.0e-24
variable density equal v_mass_g/v_vol_cm3
variable teatom equal (etotal/atoms)
compute le liquid pe/atom
compute lo liquid reduce sum c_le
variable leatom equal (c_lo)/(960)
compute se solid pe/atom
compute so solid reduce sum c_se
variable seatom equal (c_so)/(960)
compute t_s solid temp
compute t_l liquid temp
compute te all temp
#compute p_l liquid pressure NULL
#pressure in solid
compute s1 solid stress/atom NULL
compute ps solid reduce/region box1 sum c_s1 c_s1 c_s1
variable solidpress equal -(c_ps+c_ps+c_ps)/(3*20*17*26)
variable sxx equal -(c_ps)/(20*17*26)
variable syy equal -(c_ps)/(20*17*26)
variable szz equal -(c_ps)/(20*17*26)
#pressure in liquid
compute l1 liquid stress/atom NULL
compute pl liquid reduce/region box2 sum c_l1 c_l1 c_l1
variable liquidpress equal -(c_pl+c_pl+c_pl)/(3*20*17*26)
variable lxx equal -(c_pl)/(20*17*26)
variable lyy equal -(c_pl)/(20*17*26)
variable lzz equal -(c_pl)/(20*17*26)
thermo_style custom step c_t_s c_t_l temp press v_sxx v_syy v_szz v_lxx v_lyy v_lzz pxx pyy pzz v_leatom v_seatom lz
neigh_modify exclude group solid solid
restart 150000 stage2.restart
fix 3 liquid npt temp 800 1500 1.0 z 0.0 0.0 1.0 dilate liquid
fix_modify 3 temp t_l