View source for Code: WARP tensile meam

=== in.tensile_meam ===
<pre>
# Test the potential and force by applying a constant
# velocity to a single atom

units		real
potential	meam meamf meam.ni

timestep	0.005
lattice		fcc 3.52
neighbor	0.3 5

periodicity	0 1 1

# outputs
thermo		20

# box 
create box	-25 25 -14.85 14.85 -1.414214 1.414214

# create fcc lattice with single void
orient	x 1 0 0
orient	y 0 1 1
orient	z 0 -1 1
origin	0.0 0.0 0.0
select region   -16 16 -14.85 14.85 -1.414214 1.414214
define cutout   1 cylinder x y z 0.0 0.0 2.0 -1.414214 1.414214
create atoms	1

# create type (2) for atoms near void (to exclude from stress computation)
select region   -4.0 4.0 inf inf inf inf
create types    2

# create types for lower (3) and upper (4) fixed planes
select region   -16 -15 inf inf inf inf
create types    3
select region   15 16 inf inf inf inf
create types    4

# initially, all lower and upper surfaces are fixed
select type     3
create fixes    xyz 0 0 0
select type     4
create fixes    xyz 0 0 0

# initialize thermal velocities on interior atoms
select type     1
create vels     thermal 600.0 1
select type     2
create vels     thermal 600.0 1

# apply temperature controls on types 1 and 2
temp type       2
temp control    hoover 300.0 10.0

# run to equilibrate temperature
run		2000
reset timestep	0

# add ramped velocity to get strain rate of 1e10
select type	1
create vels	ramp vx -0.15 0.15 x -15.0 15.0
select type	2
create vels	ramp vx -0.15 0.15 x -15.0 15.0
select type	3
create vels	ramp vx -0.15 0.15 x -15.0 15.0
select type	4
create vels	ramp vx -0.15 0.15 x -15.0 15.0

# make sure ramped velocity is taken into account in temperature
temp adjust	ramp vx -0.15 0.15 x -15.0 15.0

# write restart files
restart		1000 restart_tensile

# set up output; only compute stresses on type 1 atoms
snapshot	100 ensight
snap column	3
snap thresh	centro 2.0
diagnostic	tensile_meam 50 diag_tensile.dat 3 1 3 14.70

# run up to 20% strain
run		4000

</pre>

=== meamf ===

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

=== meam.ni ===
<pre>
&meacard
	neltypes = 1
	eltname(1) = 'Ni4'
	rc_meam = 4.0
	delr_meam = 0.1
/
</pre>

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[[Category: Modified Embedded Atom Method]]