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

examples/USER/atc/hardy/in.consistency

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+# we should see:
+# * H = Grad u exact except at the free boundaries where we get u at CM != node
+# * \Delta W / \Delta F = P converging with smaller load step / dt
+#   since W and P are consistent via the balance laws thanks to Hard
+echo both
+log		consistency.log
+
+units		metal	
+atom_style	atomic
+variable L equal 16
+variable E equal 8
+
+# create domain
+lattice         fcc 3.615 origin 0.25 0.25 0.25
+region		mdRegion block 0 $L -3 3 -3 3
+boundary	p p p
+create_box	1 mdRegion
+
+# create atoms
+create_atoms	1 region mdRegion
+mass		1 63.550 
+
+group		internal region mdRegion
+
+# 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
+neigh_modify	delay 10000 check no
+
+min_modify line quadratic
+minimize  1.e-10 1.e-10 100000 1000000
+
+#               ID  group atc PhysicsType ParameterFile
+fix             AtC all   atc hardy
+fix_modify      AtC transfer internal type internal
+fix_modify      AtC fem  create mesh $E 1 1 mdRegion f p p
+fix_modify      AtC transfer fields none 
+fix_modify      AtC transfer fields add density displacement stress energy eshelby_stress temperature
+fix_modify      AtC transfer gradients add displacement 
+fix_modify      AtC transfer set reference_potential_energy
+#fix_modify      AtC transfer hardy_reset 1
+
+# output
+thermo		10
+thermo_style custom step pe ke press lx ly lz
+fix_modify	AtC transfer output        consistencyFE 1 text tensor_components
+fix_modify	AtC transfer atomic_output consistencyMD 1
+
+# displace atoms
+# NOTE we need to figure out how to output post minimize w/o a "run"
+#   or try to interface with "dump"
+# this is fine, no integrator is being used
+timestep 0.0
+# initial before minimization?
+run 	1
+# increment
+variable n equal 10
+variable i loop $n
+# NOTE this does not generate KE
+label loop_i
+  #variable s equal 0.02*$i/$n*$L
+  #print ">>> step $i, displacement $s"
+  #displace_box all x delta 0 $s units lattice
+  displace_box all x scale 1.001
+  minimize  1.e-10 1.e-10 100000 1000000
+  velocity all set 0 0 0
+  run 1
+next i
+jump in.consistency loop_i