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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10956 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2013-11-04 20:54:41 +00:00
parent fb24b5ad83
commit 90a2bccf83
2 changed files with 128 additions and 0 deletions
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64
examples/USER/misc/ti/in.ti_rs Executable file
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# 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
#------------------------------------------------------------------------------#

64
examples/USER/misc/ti/in.ti_spring Executable file
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# 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/spring 50.0 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 dU equal (f_f2-f_f3)/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} ${dU} ${lambda} ${dlambda}" &
screen no file forward_fl.dat &
title '# step dU lambda dlambda'
run 2001
unfix f5
# Backward.
run 999
fix f5 all print 1 "${step} ${dU} ${lambda} ${dlambda}" &
screen no file backward_fl.dat &
title '# step dU lambda dlambda'
run 2001
unfix f5
#------------------------------------------------------------------------------#