Commit 2cbf5684 authored by julient31's avatar julient31
Browse files

Commit JT 032019 

- moved gneb files from src/REPLICA to src/SPIN
- changed name of min/spin
- implemented read_param in min.cpp and min_spin.cpp
- set sp_flag tests in min_spin.cpp and neb_spin.cpp
parent 0d4dbb8d

doc/src/min_style.txt

+4 −8
Original line number Diff line number Diff line
@@ -11,7 +11,7 @@ min_style command :h3 


min_style style :pre



style = {cg} or {hftn} or {sd} or {quickmin} or {fire} or {spinmin} :ul

style = {cg} or {hftn} or {sd} or {quickmin} or {fire} or {spin} :ul



[Examples:]
@@ -62,18 +62,14 @@ the velocity non-parallel to the current force vector. The velocity 
of each atom is initialized to 0.0 by this style, at the beginning of

a minimization.



Style {spinmin} is a damped spin dynamics with a variable 

Style {spin} is a damped spin dynamics with a variable 

timestep as described in "(Tranchida)"_#Tranchida.

The value of the fictitious Gilbert damping and of the dividing

factor for the adaptive timestep can be modified by the

{alpha_damp} and {discret_factor} options respectively. 

Those options can be defined using the "min_modify"_min_modify.html 

command.

See the "min/spin"_min_spin.html doc page for more information.



Either the {quickmin} and {fire} styles are useful in the context of

nudged elastic band (NEB) calculations via the "neb"_neb.html command.



The {spinmin} style is useful in the context of geodesic nudged 

The {spin} style is useful in the context of geodesic nudged 

elastic band (GNEB) calculations via the "neb/spin"_neb_spin.html

command.

examples/SPIN/gneb/in.gneb.iron

+1 −1
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@@ -55,7 +55,7 @@ variable u universe 1 2 3 4 
#dump 		1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]

dump 		1 all custom 200 dump.$u type x y z c_outsp[1] c_outsp[2] c_outsp[3]



min_style	spinmin

min_style	spin

min_modify 	alpha_damp 1.0 discret_factor 10.0

neb/spin	1.0e-12 1.0e-12 50000 50000 10 final final.iron_spin

#neb/spin	1.0e-6 1.0e-6 1000 10 10 final final.iron_spin

examples/SPIN/spinmin/in.spinmin.bfo

+1 −1
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@@ -52,6 +52,6 @@ thermo_modify format float %20.15g 
compute 	outsp all property/atom spx spy spz sp fmx fmy fmz

dump 		1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]



min_style	spinmin

min_style	spin

min_modify 	alpha_damp 1.0 discret_factor 10.0

minimize        0.0 0.0 10000 1000

examples/SPIN/spinmin/in.spinmin.iron

+1 −1
Original line number Diff line number Diff line
@@ -52,6 +52,6 @@ thermo_modify format float %20.15g 
compute 	outsp all property/atom spx spy spz sp fmx fmy fmz

dump 		1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]



min_style	spinmin

min_style	spin

min_modify 	alpha_damp 1.0 discret_factor 10.0

minimize        1.0e-10 1.0e-10 100000 1000

src/SPIN/README

+4 −1
Original line number Diff line number Diff line
@@ -8,13 +8,16 @@ atom in the system 
* integrating the equations of motion for the coupled spin-lattice system

* implementing magnetic pair interactions and magnetic forces

* thermostating and applying a transverse damping to the magnetic spins

* minimizing spin configurations with an adaptive timestep scheme

* performing geodesic NEB calculations

* computing and outputing magnetic quantities



The different options provided by this package are explained in the 

LAMMPS documentation.



Once you have successfully built LAMMPS with this package, you can test 

it using one of the input files provided from the examples/SPIN dir:

it using one of the input files provided from the examples/SPIN dir. 

For example:



./lmp_serial < lammps/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp

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