diff --git a/examples/SPIN/read_restart/in.spin.read_data b/examples/SPIN/read_restart/in.spin.read_data index 853b059d27..3a49dd4a33 100644 --- a/examples/SPIN/read_restart/in.spin.read_data +++ b/examples/SPIN/read_restart/in.spin.read_data @@ -1,88 +1,50 @@ -################### -#######Init######## -################### - +# start a spin-lattice simulation from a data file clear -units metal -dimension 3 -boundary p p p -#boundary f f f +units metal +dimension 3 +boundary p p p -#setting atom_style to spin: -atom_style spin +atom_style spin -atom_modify map array +# necessary for the serial algorithm (sametag) +atom_modify map array -########################### -#######Create atoms######## -########################### +read_data ../examples/SPIN/read_restart/Norm_randXY_8x8x32.data -read_data ../examples/SPIN/Norm_randXY_8x8x32_test.data - -####################### -#######Settings######## -####################### - -#Setting one or more properties of one or more atoms. mass 1 58.93 -#velocity all create 200 4928459 rot yes dist gaussian +# define magneto-mechanical potentials and forces +pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 +pair_coeff * * eam/alloy ../examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 -#Magneto-mechanic interactions for bulk fcc Cobalt -pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0 +neighbor 1.0 bin +neigh_modify every 1 check no delay 0 -# cobalt eam potential -pair_coeff * * eam/alloy ../examples/SPIN/Co_PurjaPun_2012.eam.alloy Co +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.0 21 -#type i and j | interaction type | cutoff | J1 (eV) | J2 (adim) | J3 (Ang) (for Exchange) -pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 - -#type i and j | interaction type | cutoff | K1 (eV) | K2 (adim) | K3 (Ang) (for SOC) -pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731 - -#Define a skin distance, update neigh list every -#neighbor 1.0 bin -#neigh_modify every 10 check yes delay 20 -neighbor 1.0 bin -neigh_modify every 1 check no delay 0 - -#Magnetic field fix -#Type | Intensity (T or eV) | Direction -fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0 - -#Fix Langevin spins (merging damping and temperature) -#Temp | Alpha_trans | Alpha_long | Seed -fix 2 all langevin/spin 0.0 0.0 21 - -#Magnetic integration fix -fix 3 all integration/spin serial - -#Setting the timestep for the simulation (in ps) +fix 3 all nve/spin lattice yes timestep 0.0001 -################## -#######run######## -################## +# define outputs and computes -compute out_mag all compute/spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp +compute out_mag all compute/spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] -variable mag_force equal f_1 +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] thermo 10 thermo_style custom step time v_magnorm v_emag v_tmag temp etotal thermo_modify format float %20.15g -#Dump the positions and spin directions of magnetic particles (vmd format) -dump 1 all custom 1 dump.lammpstrj type x y z spx spy spz +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 100 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] -#Running the simulations for N timesteps -run 10 -#run 10000 +run 100