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Dynamics Loop (dynamics.c)
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Prepare
Crystal
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Kick |
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Impose
average temperature by imparting a random velocity to each atom
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Damp
Boundaries
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Impose
a small damping force, opposite to each particle's momentum, for
each atom in boundary
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Damp
Bulk
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Impose
a small damping force, opposite to each particle's momentum, for
each atom in bulk
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Impose
External Forces
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Shear |
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Rigidly
displace top surface of crystal
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Strain |
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Rigidly
displace top surface of crystal
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Shake |
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Simulate
Granular shaker
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Particle
Dynamics
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Calculate
Force
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For
each particle, find force and potential due to each neighbor
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Test
Force
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Diagnostic
- compare F to dU/dx for each particle
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Freeze
Boundaries
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Prevent
any dynamics along crystal boundaries
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Scale
Velocities
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Integrate |
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Use
force to update position and momentum
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Locate
Crack Tip
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Monitor
progress of crack tip
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Bookkeeping
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Box
it
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Approximate
location of each particle
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Migrate |
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Send
atoms that have left my region to the appropriate neighbors
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Ghosts
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Send
my edges to my neighbors, to use as ghosts.
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Advance |
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Make
sure crystal is centered on region of interest by cutting off
and pasting on to boundaries
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Update
Neighbor lists
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Make
sure each particle knows its neighbors
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Report
Data
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Dump
state of the crystal to disk
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Take
Measurements
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Monitor
physical characteristics of crystal
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Specific
Heat
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Elastic Modulus
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