Commit cc2b5fbb authored by julient31's avatar julient31
Browse files

Commit JT 031119 

- add min_post_force in precession
parent 5fff1893

examples/SPIN/gneb_bfo/in.gneb.iron

+0 −1
Original line number Diff line number Diff line 
# bcc iron in a 3d periodic box

print "Test 1"



units 		metal

dimension 	3

examples/SPIN/gneb_bfo/in.spinmin.bfo

+2 −28
Original line number Diff line number Diff line
@@ -13,8 +13,6 @@ region box block 0.0 68.0 0.0 68.0 0.0 1.0 
create_box 	1 box

create_atoms 	1 box



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



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



mass		1 1.0
@@ -34,20 +32,8 @@ neigh_modify every 10 check yes delay 20 
fix 		1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0

fix 		2 all langevin/spin 0.1 0.0 21

fix		3 all nve/spin lattice no 

#fix		3 all neb/spin 1.0 

#fix		4 all nve/spin lattice no 

#parallel ideal



timestep	0.0001

#thermo		10



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

#dump 		1 all custom 100 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]



#min_style	spinmin

#minimize        1.0e-6 1.0e-6 1000 10000

#minimize        1.0e-6 1.0e-6 10000 10000

#minimize        1.0e-7 1.0e-7 10000 10000



compute 	out_mag    all spin

compute 	out_pe     all pe
@@ -66,18 +52,6 @@ thermo_modify format float %20.15g 
compute 	outsp all property/atom spx spy spz sp fmx fmy fmz

dump 		200 all custom 1 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]



#timestep	0.0001

#run 		1

min_style	spinmin

#minimize        1.0e-6 1.0e-6 1000 10000

#minimize        1.0e-6 1.0e-6 10000 10000

minimize        1.0e-8 1.0e-8 10000 1000



#write_dump all custom dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] 



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

#dump 1 all custom 1 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]

#thermo		1



#neb/spin		0.0 0.1 10 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
 
minimize        1.0e-6 1.0e-6 10000 10000

#minimize        1.0e-8 1.0e-8 10000 1000

examples/SPIN/gneb_bfo/in.spinmin.iron

+2 −19
Original line number Diff line number Diff line
@@ -13,8 +13,6 @@ region box block 0.0 4.0 0.0 4.0 0.0 1.0 
create_box 	1 box

create_atoms 	1 box



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



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



mass		1 55.845
@@ -31,16 +29,9 @@ neigh_modify every 10 check yes delay 20 
fix 		1 all precession/spin anisotropy 0.001 0.0 0.0 1.0

fix 		2 all langevin/spin 0.1 0.0 21

fix		3 all nve/spin lattice no 

#fix		3 all neb/spin 1.0 

#fix		4 all nve/spin lattice no 

#parallel ideal



timestep	0.0001



#min_style	spinmin

#minimize        1.0e-6 1.0e-6 1000 10000

#minimize        1.0e-8 1.0e-6 1000 10000



compute 	out_mag    all spin

compute 	out_pe     all pe

compute 	out_ke     all ke
@@ -58,14 +49,6 @@ thermo_modify format float %20.15g 
compute 	outsp all property/atom spx spy spz sp fmx fmy fmz

dump 		1 all custom 1 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]



#timestep	0.0001

#run 		1



min_style	spinmin

#minimize        1.0e-6 1.0e-6 1000 10000

minimize        1.0e-8 1.0e-6 1000 10000







#neb/spin		0.0 0.1 10 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
 
minimize        1.0e-6 1.0e-6 1000 10000

#minimize        1.0e-8 1.0e-6 1000 10000

src/SPIN/fix_precession_spin.cpp

+8 −0
Original line number Diff line number Diff line
@@ -115,6 +115,7 @@ int FixPrecessionSpin::setmask() 
{

  int mask = 0;

  mask |= POST_FORCE;

  mask |= MIN_POST_FORCE;

  mask |= THERMO_ENERGY;

  mask |= POST_FORCE_RESPA;

  return mask;
@@ -283,3 +284,10 @@ double FixPrecessionSpin::compute_scalar() 
  }

  return emag_all;

}



/* ---------------------------------------------------------------------- */



void FixPrecessionSpin::min_post_force(int vflag)

{

  post_force(vflag);

}

src/SPIN/fix_precession_spin.h

+3 −2
Original line number Diff line number Diff line
@@ -33,8 +33,9 @@ class FixPrecessionSpin : public Fix { 
  int setmask();

  void init();

  void setup(int);

  virtual void post_force(int);

  virtual void post_force_respa(int, int, int);

  void post_force(int);

  void post_force_respa(int, int, int);

  void min_post_force(int);

  double compute_scalar();



  int zeeman_flag, aniso_flag;

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