Loading examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp +6 −4 Original line number Diff line number Diff line Loading @@ -25,16 +25,18 @@ velocity all create 100 4928459 rot yes dist gaussian #pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0 pair_style hybrid/overlay eam/alloy spin/exchange 4.0 pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567 pair_coeff * * eam/alloy ../examples/SPIN/cobalt_hcp/Co_PurjaPun_2012.eam.alloy Co #pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co pair_coeff * * spin/exchange exchange 4.0 -0.3593 1.135028015e-05 1.064568567 #pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652 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 zeeman 0.0 0.0 0.0 1.0 fix 2 all langevin/spin 0.0 0.0 21 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 3 all nve/spin lattice yes timestep 0.0001 Loading examples/SPIN/iron/in.spin.iron +5 −3 Original line number Diff line number Diff line Loading @@ -19,11 +19,13 @@ create_atoms 1 box mass 1 55.845 set group all spin/random 31 2.2 #set group all spin/random 31 2.2 set group all spin 2.2 0.0 0.0 1.0 velocity all create 100 4928459 rot yes dist gaussian pair_style hybrid/overlay eam/alloy spin/exchange 3.5 pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe #pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe pair_coeff * * eam/alloy ../examples/SPIN/iron/Fe_Mishin2006.eam.alloy Fe pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841 neighbor 0.1 bin Loading Loading @@ -53,4 +55,4 @@ thermo 50 compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] run 50000 run 50 examples/SPIN/pppm_spin/in.spin.cut_comp +3 −23 Original line number Diff line number Diff line Loading @@ -29,12 +29,12 @@ neigh_modify delay 0 #neigh_modify every 1 delay 10 check yes page 100000000 one 10000000 #kspace_style pppm/dipole/spin 1.0e-4 kspace_style ewald/dipole/spin 1.0e-4 kspace_modify compute yes #kspace_style ewald/dipole/spin 1.0e-4 #kspace_modify compute yes #kspace_modify compute yes gewald 0.1 fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 fix 2 all langevin/spin 0.0 0.1 21 fix 2 all langevin/spin 0.0 0.0 21 #fix 3 all nve/spin lattice yes fix 3 all nve/spin lattice no Loading @@ -44,29 +44,9 @@ thermo_style custom step temp pe ke etotal press thermo_modify format float %20.16g thermo 50 #compute peratom all pe/atom #compute pe all reduce sum c_peratom #thermo_style custom step temp pe c_pe #compute peratom2 all stress/atom #compute peratom2 all stress/atom NULL #compute p all reduce sum c_peratom2[1] c_peratom2[2] c_peratom2[3] c_peratom2[4] c_peratom2[5] c_peratom2[6] #variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol) #variable pxx equal -c_p[1]/vol #variable pyy equal -c_p[2]/vol #variable pzz equal -c_p[3]/vol #variable pxy equal -c_p[4]/vol #variable pxz equal -c_p[5]/vol #variable pyz equal -c_p[6]/vol #thermo_style custom step temp etotal pe c_pe press v_press pxx v_pxx pyy v_pyy pzz v_pzz pxy v_pxy pxz v_pxz pyz v_pyz #thermo_style custom step etotal pe press v_press v_pxx v_pyy v_pzz v_pxy v_pxz v_pyz #thermo_style custom step temp etotal press v_press compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 50 all custom 1 dump.equil id type x y z c_outsp[1] c_outsp[2] c_outsp[3] #c_outsp[5] c_outsp[6] c_outsp[7] #dump_modify 1 format line "%d %d %20.15g %20.15g %20.15g %20.15g %20.15g %20.15g" scale yes #pair_modify compute no run 10000 examples/SPIN/pppm_spin/in.spin.spin_dipolar_cut +13 −13 Original line number Diff line number Diff line Loading @@ -21,16 +21,15 @@ mass 1 58.93 set group all spin/random 31 1.72 #set group all spin 1.72 0.0 0.0 1.0 #velocity all create 100 4928459 rot yes dist gaussian velocity all create 100 4928459 rot yes dist gaussian #pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/long 8.0 #pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/dipolar/cut 8.0 pair_style spin/dipolar/cut 8.0 #pair_style hybrid/overlay eam/alloy spin/exchange 4.0 #pair_coeff * * eam/alloy ../examples/SPIN/pppm_spin/Co_PurjaPun_2012.eam.alloy Co #pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567 pair_coeff * * long 8.0 #pair_coeff * * spin/long long 8.0 pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/dipolar/cut 8.0 #pair_style hybrid/overlay eam/alloy spin/dipolar/cut 8.0 pair_coeff * * eam/alloy ../examples/SPIN/pppm_spin/Co_PurjaPun_2012.eam.alloy Co pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567 pair_coeff * * spin/dipolar/cut long 8.0 #pair_style spin/dipolar/cut 8.0 #pair_coeff * * long 8.0 neighbor 0.1 bin neigh_modify every 10 check yes delay 20 Loading @@ -38,8 +37,8 @@ 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 zeeman 0.0 0.0 0.0 1.0 fix 2 all langevin/spin 0.0 0.0 21 #fix 3 all nve/spin lattice yes fix 3 all nve/spin lattice no fix 3 all nve/spin lattice yes #fix 3 all nve/spin lattice no timestep 0.0001 Loading @@ -55,10 +54,11 @@ 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_modify format float %20.16g thermo 10 compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 100 all custom 1 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] #run 20000 run 10 run 20000 #run 10 src/KSPACE/ewald_dipole.cpp +0 −2 Original line number Diff line number Diff line Loading @@ -561,8 +561,6 @@ void EwaldDipole::eik_dot_r() // loop on different k-directions // loop on n kpoints and nlocal atoms // store (n x nlocal) tab. of values of (mu_i dot k) // store n values of sum_j[ (mu_j dot k) exp(-k dot r_j) ] // (k,0,0), (0,l,0), (0,0,m) Loading Loading
examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp +6 −4 Original line number Diff line number Diff line Loading @@ -25,16 +25,18 @@ velocity all create 100 4928459 rot yes dist gaussian #pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0 pair_style hybrid/overlay eam/alloy spin/exchange 4.0 pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567 pair_coeff * * eam/alloy ../examples/SPIN/cobalt_hcp/Co_PurjaPun_2012.eam.alloy Co #pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co pair_coeff * * spin/exchange exchange 4.0 -0.3593 1.135028015e-05 1.064568567 #pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652 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 zeeman 0.0 0.0 0.0 1.0 fix 2 all langevin/spin 0.0 0.0 21 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 3 all nve/spin lattice yes timestep 0.0001 Loading
examples/SPIN/iron/in.spin.iron +5 −3 Original line number Diff line number Diff line Loading @@ -19,11 +19,13 @@ create_atoms 1 box mass 1 55.845 set group all spin/random 31 2.2 #set group all spin/random 31 2.2 set group all spin 2.2 0.0 0.0 1.0 velocity all create 100 4928459 rot yes dist gaussian pair_style hybrid/overlay eam/alloy spin/exchange 3.5 pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe #pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe pair_coeff * * eam/alloy ../examples/SPIN/iron/Fe_Mishin2006.eam.alloy Fe pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841 neighbor 0.1 bin Loading Loading @@ -53,4 +55,4 @@ thermo 50 compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] run 50000 run 50
examples/SPIN/pppm_spin/in.spin.cut_comp +3 −23 Original line number Diff line number Diff line Loading @@ -29,12 +29,12 @@ neigh_modify delay 0 #neigh_modify every 1 delay 10 check yes page 100000000 one 10000000 #kspace_style pppm/dipole/spin 1.0e-4 kspace_style ewald/dipole/spin 1.0e-4 kspace_modify compute yes #kspace_style ewald/dipole/spin 1.0e-4 #kspace_modify compute yes #kspace_modify compute yes gewald 0.1 fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 fix 2 all langevin/spin 0.0 0.1 21 fix 2 all langevin/spin 0.0 0.0 21 #fix 3 all nve/spin lattice yes fix 3 all nve/spin lattice no Loading @@ -44,29 +44,9 @@ thermo_style custom step temp pe ke etotal press thermo_modify format float %20.16g thermo 50 #compute peratom all pe/atom #compute pe all reduce sum c_peratom #thermo_style custom step temp pe c_pe #compute peratom2 all stress/atom #compute peratom2 all stress/atom NULL #compute p all reduce sum c_peratom2[1] c_peratom2[2] c_peratom2[3] c_peratom2[4] c_peratom2[5] c_peratom2[6] #variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol) #variable pxx equal -c_p[1]/vol #variable pyy equal -c_p[2]/vol #variable pzz equal -c_p[3]/vol #variable pxy equal -c_p[4]/vol #variable pxz equal -c_p[5]/vol #variable pyz equal -c_p[6]/vol #thermo_style custom step temp etotal pe c_pe press v_press pxx v_pxx pyy v_pyy pzz v_pzz pxy v_pxy pxz v_pxz pyz v_pyz #thermo_style custom step etotal pe press v_press v_pxx v_pyy v_pzz v_pxy v_pxz v_pyz #thermo_style custom step temp etotal press v_press compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 50 all custom 1 dump.equil id type x y z c_outsp[1] c_outsp[2] c_outsp[3] #c_outsp[5] c_outsp[6] c_outsp[7] #dump_modify 1 format line "%d %d %20.15g %20.15g %20.15g %20.15g %20.15g %20.15g" scale yes #pair_modify compute no run 10000
examples/SPIN/pppm_spin/in.spin.spin_dipolar_cut +13 −13 Original line number Diff line number Diff line Loading @@ -21,16 +21,15 @@ mass 1 58.93 set group all spin/random 31 1.72 #set group all spin 1.72 0.0 0.0 1.0 #velocity all create 100 4928459 rot yes dist gaussian velocity all create 100 4928459 rot yes dist gaussian #pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/long 8.0 #pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/dipolar/cut 8.0 pair_style spin/dipolar/cut 8.0 #pair_style hybrid/overlay eam/alloy spin/exchange 4.0 #pair_coeff * * eam/alloy ../examples/SPIN/pppm_spin/Co_PurjaPun_2012.eam.alloy Co #pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567 pair_coeff * * long 8.0 #pair_coeff * * spin/long long 8.0 pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/dipolar/cut 8.0 #pair_style hybrid/overlay eam/alloy spin/dipolar/cut 8.0 pair_coeff * * eam/alloy ../examples/SPIN/pppm_spin/Co_PurjaPun_2012.eam.alloy Co pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567 pair_coeff * * spin/dipolar/cut long 8.0 #pair_style spin/dipolar/cut 8.0 #pair_coeff * * long 8.0 neighbor 0.1 bin neigh_modify every 10 check yes delay 20 Loading @@ -38,8 +37,8 @@ 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 zeeman 0.0 0.0 0.0 1.0 fix 2 all langevin/spin 0.0 0.0 21 #fix 3 all nve/spin lattice yes fix 3 all nve/spin lattice no fix 3 all nve/spin lattice yes #fix 3 all nve/spin lattice no timestep 0.0001 Loading @@ -55,10 +54,11 @@ 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_modify format float %20.16g thermo 10 compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 100 all custom 1 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] #run 20000 run 10 run 20000 #run 10
src/KSPACE/ewald_dipole.cpp +0 −2 Original line number Diff line number Diff line Loading @@ -561,8 +561,6 @@ void EwaldDipole::eik_dot_r() // loop on different k-directions // loop on n kpoints and nlocal atoms // store (n x nlocal) tab. of values of (mu_i dot k) // store n values of sum_j[ (mu_j dot k) exp(-k dot r_j) ] // (k,0,0), (0,l,0), (0,0,m) Loading
