Hi,

I am trying to fix one end of a beam and then apply a load on the other end (Cantilever). I have a problem that whenever i run equlibration, the temp never goes to 300! Also in the deformation I have the same problem.

Is there a possibility to use S S S ?

I attached the equlibration script. Thanks

units metal

dimension 3

boundary s s p

atom_style atomic

# ----------------------- ATOM DEFINITION ----------------------------

variable latparam equal 5.431

variable L_x equal 50

variable L_y equal 10

variable L_z equal 10

lattice diamond {latparam}
region whole block 0 {L_x} 0 {L_y} 0 {L_z}

create_box 1 whole

region Si_fixed block 0 {L_y} 0 {L_y} 0 {L_z} units box
region Si_middle block {L_y} 40 0 {L_y} 0 {L_z} units box

region Si_load block 40 {L_x} 0 {L_y} 0 ${L_z} units box

region Si_total union 3 Si_fixed Si_middle Si_load

lattice diamond ${latparam} orient x 1 0 0 orient y 0 1 0 orient z 0 0 1

create_atoms 1 region Si_total

# ------------------------ FORCE FIELDS ------------------------------

pair_style meam

pair_coeff * * library.meam Si Ni.meam Si

neighbor 2.0 bin

neigh_modify delay 0 every 1 check yes

# ------------------------- SETTINGS ---------------------------------

compute csym all centro/atom 4

compute eng all pe/atom

# ------------------------- GROUPS ---------------------------------

group Gr_Si_fixed region Si_fixed

group Gr_Si_middle region Si_middle

group Gr_Si_load region Si_load

group Gr_Si_mobile union Gr_Si_load Gr_Si_middle

group Gr_Si_total region Si_total

# ------------------------------Equilibration---------------------

# EQUILIBRATION

reset_timestep 0

timestep 0.001

velocity Gr_Si_mobile create 300 12345 mom yes rot no

fix 1 Gr_Si_mobile nvt temp 300.0 300.0 0.1

# Set thermo output

thermo 1000

thermo_style custom step lx ly lz press pxx pyy pzz pe temp

# Run for at least 10 picosecond (assuming 1 fs timestep)

run 30000

unfix 1

undump 1

Mohamed