this is the input file for compression. The tension’s is the same but setting 0.001 as erate.

Best,

Sepi

Axel,

Following is my input file:

Best,

Sepi

#
MD simulation

log tension.log

units metal

dimension 3

boundary p p p ###check direction

atom_style full

neigh_modify every 1 delay 0 check yes

pair_style buck/coul/cut 10.0

pair_modify shift yes mix arithmetic

read_data …/data ## check filename

pair_coeff 1 1 22764.3 0.149 27.89

pair_coeff 1 2 826.744 0.35587 0.0

pair_coeff 1 3 1453.8 0.35 0.0

pair_coeff 2 2 0.0 1.0 0.0

pair_coeff 2 3 0.0 1.0 0.0

pair_coeff 3 3 0.0 1.0 0.0

region up block INF INF INF INF 205.0 INF units box ## check dimension and direction

region low block INF INF INF INF INF -205.0 units box ## check dimension and direction

region core block -90.19 90.19 -90.19 90.19 -195.8 195.8 units box ## check dimension and direction

group up region up

group low region low

group core region core

group boundary union up low

group mobile subtract all boundary

group shell subtract mobile core

compute new all temp

timestep 0.001

compute new2 all temp

fix npt all npt temp 298 298 0.01 aniso 0 0 0.5

variable mratio equal “count(all)/count(all)”

variable vv equal “vol”

print “{vv}"
print "{mratio}”

variable mvol equal {vv}*{mratio}

print “${mvol}”

compute m1 all stress/atom NULL

compute m1tot all reduce sum c_m1[1] c_m1[2] c_m1[3] c_m1[4] c_m1[5] c_m1[6]

compute m2 all pe/atom

compute m2tot all reduce ave c_m2

compute m3 core pe/atom

compute m3tot core reduce ave c_m3

compute m4 shell pe/atom

compute m4tot shell reduce ave c_m4

variable ppx equal c_m1tot[1]

variable ppy equal c_m1tot[2]

variable ppz equal c_m1tot[3]

thermo_style custom step temp pe etotal vol v_ppx v_ppy v_ppz pxx pyy pzz lx ly lz c_m2tot c_m3tot c_m4tot

thermo_modify flush yes

thermo 100

dump 1 all xyz 10000 eq.xyz

restart 100000 *_eq1.restart

run 100000

unfix npt

undump 1

reset_timestep 0

timestep 0.001

fix f1 all deform 1 x erate -0.001 units box remap x

fix nvt all nvt temp 298 298 0.1

dump snap all cfg 1000 traj/dump.config.*.cfg mass type xs ys zs vx vy vz id q c_m1[1] c_m1[2] c_m1[3] c_m1[4] c_m1[5] c_m1[6]

dump 1 all xyz 1000 dump_new.xyz

restart 50000 *.restart

run 50000

Posting a video to a mailing is almost always pointless and a massive waste of bandwidth. A few selected images are usually better.

However, without the corresponding input it is not possible to make any suggestions as it is not possible to infer all your input settings from your visuals.

You don’t want people to speculate which has a very high risk of being wrong.