git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3169 f3b2605a-c512-4ea7-a41b-209d697bcdaa

examples/USER/atc/hardy/in.eam_volume_stretch

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+#AtC Thermal Coupling
+echo both
+
+units		metal	
+atom_style	atomic
+
+# create domain
+lattice         fcc 3.615 origin 0.25 0.25 0.25
+region		simRegion  block -3 3 -3 3 -3 3
+region		feRegion   block -3 3 -3 3 -3 3
+region		mdRegion   block -3 3 -3 3 -3 3
+region		mdInternal block -3 3 -3 3 -3 3
+boundary	p p p
+create_box	1 simRegion
+
+# create atoms
+create_atoms	1 region mdRegion
+mass		1 63.550 
+
+# specify interal/ghost atoms
+group		internal region mdInternal
+#group		ghost subtract all internal
+
+# specify inter-atomic potential
+pair_style	eam
+pair_coeff  	* * ../../../../potentials/Cu_u3.eam
+
+# specify neighbor/re-neighboring parameters
+neighbor	0.3 bin
+neigh_modify	every 10 delay 0 check no
+
+# setup thermal output
+thermo		10
+thermo_style custom step pe ke press lx ly lz
+
+
+# time integrator
+fix		NVE all nve 
+
+#               ID  group atc PhysicsType ParameterFile
+fix             AtC internal   atc hardy
+fix_modify      AtC transfer fields none 
+fix_modify      AtC transfer fields add density
+fix_modify      AtC transfer fields add energy
+fix_modify      AtC transfer fields add stress
+fix_modify      AtC neighbor_reset_frequency 100000
+
+#               ID  part keywords    nx ny nz region
+fix_modify      AtC fem  create mesh 2 2 2 feRegion p p p
+
+log		eam_volume_stretch.log
+
+# equilibrate MD field
+
+timestep 0.001
+reset_timestep	0	
+run 		1
+
+# stretch system 
+displace_box	all x scale 1.001 y scale 1.001 z scale 1.001
+
+fix_modify	AtC transfer output eam_volume_stretchFE 1 text tensor_components
+# fix_modify	AtC transfer atomic_output eam_volume_stretchMD 1 text
+
+run		1
+