diff --git a/examples/USER/misc/ti/in.ti_rs b/examples/USER/misc/ti/in.ti_rs
deleted file mode 100755
index 033fa1e57922113e260a0a8ee18c4537fa7e26e4..0000000000000000000000000000000000000000
--- a/examples/USER/misc/ti/in.ti_rs
+++ /dev/null
@@ -1,64 +0,0 @@
-# Rodrigo Freitas - rodrigohb@gmail.com
-
-
-#-------------------------- Initial Setup -------------------------------------#
- units metal
- atom_modify map array
-#------------------------------------------------------------------------------#
-
-
-#-------------------------- Atomic Setup --------------------------------------#
- lattice sc 10.0
- region my_region block 0 8 0 8 0 8
- create_box 1 my_region
- create_atoms 1 box
-
- mass * 50.0
- atom_modify sort 0 0
-#------------------------------------------------------------------------------#
-
-
-#---------------------- Thermostat & Barostat ---------------------------------#
- fix f1 all nve
- fix f2 all spring/self 10.0
- fix f3 all ti/rs 1.0 0.5 2000 1000 function 2
- fix f4 all langevin 100.0 100.0 0.5 1230917 zero yes
-#------------------------------------------------------------------------------#
-
-
-#------------------ Computes, variables & modifications -----------------------#
- compute Tcm all temp/com
- fix_modify f4 temp Tcm
-
- variable step equal step
- variable U equal f_f2/atoms
- variable lambda equal f_f3[1]
- variable dlambda equal f_f3[2]
-#------------------------------------------------------------------------------#
-
-
-#------------------------- Thermo stuff ---------------------------------------#
- thermo 0
- timestep 0.001
-#------------------------------------------------------------------------------#
-
-
-#------------------------- Running the Simulation -----------------------------#
- velocity all create 200.0 8128481 mom yes rot yes dist gaussian
-
- # Forward.
- run 999
- fix f5 all print 1 "${step} ${U} ${lambda} ${dlambda}" &
- screen no file forward_rs.dat &
- title '# step U lambda dlambda'
- run 2001
- unfix f5
-
- # Backward.
- run 999
- fix f5 all print 1 "${step} ${U} ${lambda} ${dlambda}" &
- screen no file backward_rs.dat &
- title '# step U lambda dlmabda'
- run 2001
- unfix f5
-#------------------------------------------------------------------------------#
diff --git a/examples/USER/misc/ti/in.ti_spring b/examples/USER/misc/ti/in.ti_spring
index 643ed186d055509db15f6e977c0bc07d0955b154..2e853bc5c335a4b1727bdac6a6b186709f34e054 100755
--- a/examples/USER/misc/ti/in.ti_spring
+++ b/examples/USER/misc/ti/in.ti_spring
@@ -1,64 +1,59 @@
-# Rodrigo Freitas - rodrigohb@gmail.com
+# Rodrigo Freitas - rodrigof@berkeley.edu
+#
+# Description: nonequilibrium thermodynamic integration. Further details in:
+# R. Freitas, M. Asta, and M. de Koning, Computational Materials Science, (2016)
+# http://dx.doi.org/10.1016/j.commatsci.2015.10.050
-#-------------------------- Initial Setup -------------------------------------#
+#--------------------------- System setup -------------------------------------#
units metal
- atom_modify map array
-#------------------------------------------------------------------------------#
-
-
-#-------------------------- Atomic Setup --------------------------------------#
- lattice sc 10.0
- region my_region block 0 8 0 8 0 8
- create_box 1 my_region
+ lattice fcc 3.621
+ region sim_box block 0 4 0 4 0 4
+ create_box 1 sim_box
create_atoms 1 box
- mass * 50.0
- atom_modify sort 0 0
+ pair_style eam/alloy
+ pair_coeff * * ../../../../potentials/Cu_mishin1.eam.alloy Cu
#------------------------------------------------------------------------------#
-#---------------------- Thermostat & Barostat ---------------------------------#
+#---------------------- Simulation setup --------------------------------------#
+ # The order of the fix commands is important: thermostat AFTER thermodynamic integration force interpolation.
fix f1 all nve
- fix f2 all spring/self 10.0
- fix f3 all ti/spring 50.0 2000 1000 function 2
- fix f4 all langevin 100.0 100.0 0.5 1230917 zero yes
-#------------------------------------------------------------------------------#
+ fix f2 all ti/spring 3.728 2000 1000 function 2
+ fix f3 all langevin 100.0 100.0 0.1 666 zero yes
+ # Compute temperature using center-of-mass coordinates.
+ compute c1 all temp/com
+ fix_modify f3 temp c1
-#------------------ Computes, variables & modifications -----------------------#
- compute Tcm all temp/com
- fix_modify f4 temp Tcm
-
+ # Output variables.
variable step equal step
- variable dU equal (f_f2-f_f3)/atoms
- variable lambda equal f_f3[1]
- variable dlambda equal f_f3[2]
-#------------------------------------------------------------------------------#
-
+ variable dU equal pe-f_f2 # Used on the integration.
+ variable lambda equal f_f2[1] # For reference or integration.
+ variable dlambda equal f_f2[2] # For reference or integration.
-#------------------------- Thermo stuff ---------------------------------------#
- thermo 0
- timestep 0.001
+ # Thermo output.
+ thermo_style custom step pe
+ thermo 100
#------------------------------------------------------------------------------#
-#------------------------- Running the Simulation -----------------------------#
- velocity all create 200.0 8128481 mom yes rot yes dist gaussian
+#------------------------- Running the simulation -----------------------------#
+ # Setup initial velocities to accelerate equilibration.
+ velocity all create 200.0 9999 mom yes rot yes dist gaussian
- # Forward.
- run 999
- fix f5 all print 1 "${step} ${dU} ${lambda} ${dlambda}" &
- screen no file forward_fl.dat &
- title '# step dU lambda dlambda'
- run 2001
- unfix f5
+ # Forward nonequilibrium thermodynamic integration.
+ run 1000 # Equilibrate system at lambda = 0.
+ fix f4 all print 1 "${step} ${dU} ${lambda} ${dlambda}" &
+ screen no file forward.dat title '# step dU lambda dlambda'
+ run 2000 # Lambda switching: 0 -> 1.
+ unfix f4
- # Backward.
- run 999
- fix f5 all print 1 "${step} ${dU} ${lambda} ${dlambda}" &
- screen no file backward_fl.dat &
- title '# step dU lambda dlambda'
- run 2001
- unfix f5
+ # Backward nonequilibrium thermodynamic integration.
+ run 1000 # Equilibrate system at lambda = 1.
+ fix f4 all print 1 "${step} ${dU} ${lambda} ${dlambda}" &
+ screen no file backward.dat title '# step dU lambda dlambda'
+ run 2000 # Lambda switching: 1 -> 0.
+ unfix f4
#------------------------------------------------------------------------------#