in.shear.fixed

# Fixed-end shear

units		real
potential	eam 1 input/nialhjea

timestep	0.001
lattice		fcc 3.52
neighbor	0.3 1

periodicity	0 0 1

# box big enough to encompass final sheared state

create box	-0.5 18.5 -0.5 10.5 0.0 2.828427

# 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

select region	0.0 16.0 0.0 10.0 inf inf
create atoms	1

# convert +/- 3 y-planes to types 2,3

select region	inf inf 0.0 1.4 inf inf
create types	2
select region	inf inf 8.6 10.0 inf inf
create types	3

# thermalize the active atoms

select type	1
create vels	thermal 300.0 5812775

# turn off x,y 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		5
run		100
reset timestep	0

# initial Vx of fixed atoms

select type	2
create vels	ramp vx 0.0 0.0 y 0.0 1.4
select type	3
create vels	ramp vx 0.9567 0.9567 y 8.6 10.0

# add Vx ramp to active atoms

select type	1
create vels	ramp vx 0.0 0.9567 y 1.4 8.6

# shear the system with temperature control only on y-z degrees of freedom

thermo		25
snap thresh	energy -4.2
#snap thresh	centro 5.0
snap column	3
snapshot	100 snap.shear.fixed

temp type	1
temp adjust	xyz 0 1 1
temp control	hoover 300.0 45.0
run		2000

nialhjea

Click on 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.