Commit JT 031419

units 		metal

dimension 	3

boundary 	p p f

atom_style 	spin

# necessary for the serial algorithm (sametag)

#create_box 	1 box

#create_atoms 	1 box

read_data        ../examples/SPIN/gneb_bfo/initial.iron_spin

read_data        initial.iron_spin

# setting mass, mag. moments, and interactions for bcc iron

neighbor 	0.1 bin

neigh_modify 	every 10 check yes delay 20

fix 		1 all precession/spin zeeman 0.001 0.0 0.0 1.0 anisotropy 0.01 1.0 0.0 0.0 

fix 		2 all langevin/spin 0.1 0.0 21

fix 		1 all precession/spin zeeman 0.1 0.0 0.0 1.0 anisotropy 0.0001 1.0 0.0 0.0 

fix_modify	1 energy yes

fix 		2 all langevin/spin 0.0 0.0 21

fix		3 all neb/spin 1.0  

#fix		4 all nve/spin lattice no 

#parallel ideal

timestep	0.0001

thermo		100

compute 	out_mag    all spin

compute 	out_pe     all pe

compute 	out_ke     all ke

compute 	out_temp   all temp

variable 	magx      equal c_out_mag[1]

variable 	magy      equal c_out_mag[2]

variable 	magz      equal c_out_mag[3]

variable 	magnorm   equal c_out_mag[4]

variable 	emag      equal c_out_mag[5]

thermo          100

thermo_style    custom step time v_magx v_magz v_magnorm etotal

thermo_modify   format float %20.15g

compute 	outsp all property/atom spx spy spz sp fmx fmy fmz

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

neb/spin	0.0 0.1 100 10 10 final ../examples/SPIN/gneb_bfo/final.iron_spin

#neb/spin		0.0 0.1 1000 1000 100 final ../examples/SPIN/gneb_bfo/final.iron_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

#include <cmath>

#include <cstdlib>

#include <cstring>

//#include "neb.h"

// test spin

#include "neb_spin.h"

#include "compute.h"

#include "force.h"

#include "universe.h"

#include "atom.h"

#include "update.h"

#include "min.h"

#include "modify.h"

#include "fix.h"

//#include "fix_neb.h"

// test spin

#include "fix_neb_spin.h"

#include "output.h"

#include "thermo.h"

#include "finish.h"