in.torsion

# Torsional shear of solid cylinder

units		real
potential	eam 1 input/nialhjea

timestep	0.001
lattice		fcc 3.52
neighbor	0.3 10

periodicity	0 0 0

# box big enough to encompass final sheared state

create box	-14.0 14.0 -0.5 26.5 -14.0 14.0

# 110 lattice of atoms

orient		x 1 0 0
orient		y 0 1 1
orient		z 0 -1 1
origin		0.5 0.0 0.0

# create cylinder

select region	all
#define cutout	0 cylinder x z y 0.0 0.0 10.2 0.0 26.0
define cutout	0 cylshell x z y 0.0 0.0 13.1 10.2 0.0 26.0
create atoms	1

# convert end planes to types 2,3

select region	inf inf 0.0 1.4 inf inf
create types	2
select region	inf inf 24.6 26.0 inf inf
create types	3

# thermalize the active atoms

select type	1
create vels	thermal 300.0 6934849

# turn off forces on fixed atoms

select type	2
create fixes	xyz 0 0 0
select type	3
create fixes	xyz 0 0 0

# equilibrate the initial configuration to the desired temp

temp type	1
temp control	rescale 300.0 10 10.0

thermo		10
run		1000
reset timestep	0

# add twist to active atoms

select type	1
create vels	twist 0.0 0.001 x z y 0.0 0.0 1.4 26.0

# initial twist of fixed atoms

select type	2
create vels	twist 0.0 0.0 x z y 0.0 0.0 0.0 1.4
select type	3
create vels	twist 0.001 0.001 x z y 0.0 0.0 24.6 26.0

# apply twist fix to fixed atoms

create fixes	none
select type	2
create fixes	twist x z y 0.0 0.0 0 0 0
select type	3
create fixes	twist x z y 0.0 0.0 0 0 0

# temperature control only on y-degree of freedom (cylinder axis)

thermo		100
diagnostic	torsional_stress 100 diag.torsion 3 1 1 3
snap thresh	centro 5.0
snap column	3
snapshot	1000 snap.torsion

temp control	hoover 300.0 40.0
temp adjust	xyz 0 1 0
run		5000

nialhjea

Click this link to view the contents of the nialhjea file. To download the file, right click and select "Save Link As..." Note: by default this file will be saved as "WARP_Nialhjea.txt" - please rename it to "nialhjea" to match the WARP input deck above.