someone can help me? i don t know if my script has any error. The experiment consists on making a deposition of a cluster on a substrate. when i try to make a plane orientation, the temperature increases until 5000 and even if i minimize the “VMD”, it shows me that i get my substrate evaporated. if i do not give an orientation, the experiment occurs without any inconvinients, i’ve already verified the potential file, so that’s is not the problem. I use windows.
prueba
units metal
atom_style atomic
boundary p s p
lattice fcc 3.615
region box block 0 10 0 16 0 10
create_box 2 box
pair_style eam/alloy
pair_coeff * * CuAg.eam.alloy Cu Ag
region esfera sphere 5 10.47 5 3.47
create_atoms 1 region esfera
lattice fcc 4.09 orient x 1 0 1 orient y 0 1 0 orient z -1 0 1
region plano block inf 10 inf 6 inf 10
region pfijo block inf 10 inf 1 inf 10
create_atoms 2 region plano
region rdf1 block inf 10 inf 6 inf 10 side out
region rdf2 block inf 10 inf 6.4 inf 10
region rdfs intersect 2 rdf1 rdf2
neighbor 2.0 bin
neigh_modify every 20 delay 0 check no
region planordf block 0 10 0 0.4 0 10
group plano region plano
group pfijo region pfijo
group esfera region esfera
group mobil subtract all pfijo
fix 1 all nvt temp 300.0 300.0 100.0
fix 2 pfijo setforce 0.0 0.0 0.0
thermo 25
thermo_style custom step temp press vol etotal cpu
thermo_modify lost ignore
dump ids all atom 4 dump.prueba
run 5000
group rdfs region rdfs
compute myrdf rdfs rdf 100
fix myfix all ave/time 100 1 100 c_myrdf file prueba.rdf mode vector
group planordf region planordf
compute myrdf2 planordf rdf 100
fix myfix2 all ave/time 100 1 100 c_myrdf2 file prueba2.rdf mode vector
velocity esfera set 0.0 -1 0
min_style sd
minimize 1.0e-12 1.0e-12 10000 10000