Commit a739b8c6 authored by julient31's avatar julient31
Browse files

Commit JT 030320 

- modified fix/precession for correct mag energy calc.
- reran all benchmark / examples in serial for verif
- to do: rerun mpi examples, and clean code
parent 09d0df43

examples/SPIN/bfo/in.spin.bfo

+4 −4
Original line number Diff line number Diff line
@@ -27,7 +27,8 @@ pair_coeff * * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0 
neighbor 	0.1 bin

neigh_modify 	every 10 check yes delay 20



fix 		1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0

fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0 anisotropy 0.00033 0.0 0.0 1.0

fix_modify      1 energy yes

fix 		2 all langevin/spin 0.0 0.1 21

fix 		3 all nve/spin lattice frozen
@@ -43,9 +44,8 @@ variable magnorm equal c_out_mag[4] 
variable 	emag	 equal c_out_mag[5]

variable 	tmag	 equal c_out_mag[6]



#thermo_style    custom step time v_magnorm v_emag temp etotal

thermo_style    custom step time v_magnorm pe ke v_emag temp etotal

thermo          10

thermo_style    custom step time v_magnorm pe v_emag temp etotal

thermo          50



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]

examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc

+1 −3
Original line number Diff line number Diff line
@@ -45,8 +45,6 @@ compute out_pe all pe 
compute 	out_ke     all ke

compute 	out_temp   all temp



thermo_style	custom f_1



variable 	magx      equal c_out_mag[1]

variable 	magy      equal c_out_mag[2]

variable 	magz      equal c_out_mag[3]
@@ -54,7 +52,7 @@ variable magnorm equal c_out_mag[4] 
variable 	emag      equal c_out_mag[5]

variable 	tmag      equal c_out_mag[6]



thermo_style    custom step time f_1 v_magx v_magy v_magnorm v_emag temp etotal

thermo_style    custom step time v_magx v_magy v_magnorm pe v_emag temp etotal

thermo          50



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

examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp

+4 −5
Original line number Diff line number Diff line
@@ -32,10 +32,9 @@ pair_coeff * * spin/exchange exchange 4.0 -0.3593 1.135028015e-05 1.064568567 
neighbor 	0.1 bin

neigh_modify 	every 10 check yes delay 20



#fix 		1 all precession/spin zeeman 1.0 0.0 0.0 1.0

fix 		1 all precession/spin anisotropy 0.01 0.0 0.0 1.0

#fix 		2 all langevin/spin 0.0 0.0 21

fix 		2 all langevin/spin 0.0 0.1 21

fix_modify      1 energy yes

fix 		2 all langevin/spin 0.0 0.0 21

fix 		3 all nve/spin lattice moving



timestep	0.0001
@@ -51,8 +50,8 @@ variable magnorm equal c_out_mag[4] 
variable 	emag      equal c_out_mag[5]

variable 	tmag      equal c_out_mag[6]



thermo_style    custom step time v_magnorm v_emag temp press etotal

thermo          10

thermo_style    custom step time v_magnorm pe v_emag temp press etotal

thermo          50



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

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

examples/SPIN/iron/in.spin.iron

+1 −0
Original line number Diff line number Diff line
@@ -31,6 +31,7 @@ neighbor 0.1 bin 
neigh_modify 	every 10 check yes delay 20



fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0

fix_modify 	1 energy yes

fix 		2 all langevin/spin 0.0 0.0 21



fix 		3 all nve/spin lattice moving

examples/SPIN/nickel/in.spin.nickel

+2 −1
Original line number Diff line number Diff line
@@ -31,6 +31,7 @@ neighbor 0.1 bin 
neigh_modify    every 10 check yes delay 20



fix             1 all precession/spin zeeman 0.0 0.0 0.0 1.0

fix_modify 	1 energy yes

fix             2 all langevin/spin 0.0 0.0 21



fix             3 all nve/spin lattice moving
@@ -48,7 +49,7 @@ variable magnorm equal c_out_mag[4] 
variable        emag      equal c_out_mag[5]

variable        tmag      equal c_out_mag[6]



thermo_style    custom step time v_magnorm v_emag temp v_tmag etotal

thermo_style    custom step time v_magnorm pe v_emag temp v_tmag etotal

thermo          50



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

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