Dear all
Below mentioned program run ok upto NVT, but gives the error Invalid fix style (…/modify.cpp:731) when it reaches at NVE, in one of older post i read that this might happen due to MISC package if it is not installed however not sure, because i have already. can anyone tell how can i get rid of this error. any suggestion will be appriciated.
Thanks in advance
units metal
boundary p p p
atom_style atomic
lattice custom 3.84 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 &
basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.0 0.5 basis 0.0 0.5 0.5
region box block 0 10.0 0 10.0 0 10.0
create_box 2 box
create_atoms 2 box basis 1 1 basis 2 2 basis 3 2 basis 4 2
pair_style eam/fs
pair_coeff * * …/…/…/…/…/potentials/CuZr_mm.eam.fs Cu Zr
neighbor 0.3 bin
neigh_modify delay 5
displace_atoms all random 0.35 0.35 0.35 4598345 units box
velocity all create 1800.0 4928459 rot yes dist gaussian
fix 1 all npt temp 1800.0 1800.0 10.0 iso 0.0 0.0 10.0 drag 0.7
thermo 100
thermo_style custom step temp press vol etotal cpu
timestep 0.002
restart 10000 liq_1800_npt
log log.liq_600_npt
run 50000
Equilibration by NVT ensemble simulation
clear
read_restart liq_1800_npt.50000
pair_style eam/fs
pair_coeff * * …/…/…/…/…/potentials/CuZr_mm.eam.fs Cu Zr
neighbor 0.3 bin
neigh_modify delay 5
fix 1 all nvt temp 1800.0 1800.0 10.0 drag 0.7
thermo 100
thermo_style custom step temp press vol etotal cpu
timestep 0.005
restart 20000 liq_1800_nvt
log log.liq_1800_nvt
reset_timestep 0
run 20000
Collect the data by NVE ensemble simulation
clear
read_restart liq_1800_nvt.20000
pair_style eam/fs
pair_coeff * * …/…/…/…/…/potentials/CuZr_mm.eam.fs Cu Zr
neighbor 0.3 bin
neigh_modify delay 5
fix 1 all nve
fix 2 all com 100 com.out
fix 3 all coord/original
fix 4 all msd 100 diff-1800.out
fix 5 all rdf 100 rdf-1800.out 500 1 1 1 2 2 1 2 2
fix Ther all thermal/conductivity 100 z 20
fix Visc all viscosity 100 x y 20
thermo_style custom step temp press vol etotal pxy f_Ther f_Visc cpu
timestep 0.002
thermo 100
log log.liq_1800_nve
dump 1 all custom 100 dump-1800.coord tag x y z
dump 2 all custom 100 dump-1800.velocity tag vx vy vz
dump 4 all custom 100 dump-1800.coordorig f_3[1] f_3[2] f_3[3]
reset_timestep 0
run 500000
Anik shrivastava
Senior Research Fellow
Naval Materials Research Lab,DRDO
Mumbai-400085
India