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- re-checked all validation problems, ready for PR
This commit is contained in:
julient31
2020-03-30 09:32:46 -06:00
parent 961c554ed6
commit 22aab4406e
2 changed files with 0 additions and 85 deletions
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46
examples/SPIN/test_problems/validation_langevin_precession/bench-prec-spin.in
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#LAMMPS in.run
units metal
atom_style spin
atom_modify map array
boundary p p p
# read_data singlespin.data
lattice sc 3.0
region box block 0.0 1.0 0.0 1.0 0.0 1.0
create_box 1 box
create_atoms 1 box
mass 1 1.0
set type 1 spin 1.0 0.0 0.0 1.0
# defines a pair/style for neighbor list, but do not use it
pair_style spin/exchange 4.0
pair_coeff * * exchange 1.0 0.0 0.0 1.0
group bead type 1
variable H equal 10.0
variable Kan equal 0.0
variable Temperature equal 19.00000000000000000000
variable RUN equal 1000000
fix 1 all nve/spin lattice no
fix 2 all precession/spin zeeman ${H} 0.0 0.0 1.0 anisotropy ${Kan} 0.0 0.0 1.0
fix_modify 2 energy yes
fix 3 all langevin/spin ${Temperature} 0.01 12345
compute compute_spin all spin
compute outsp all property/atom spx spy spz sp
compute magsz all reduce ave c_outsp[3]
thermo 50000
thermo_style custom step time temp vol pe c_compute_spin[5] etotal
variable magnetic_energy equal c_compute_spin[5]
fix avespin all ave/time 1 ${RUN} ${RUN} v_Temperature v_H v_Kan c_magsz v_magnetic_energy file average_spin
timestep 0.1
run ${RUN}

39
examples/SPIN/test_problems/validation_nve/test-spin-precession.in
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#LAMMPS in.run
units metal
atom_style spin
atom_modify map array
boundary f f f
read_data two_spins.data
pair_style spin/exchange 3.1
pair_coeff * * exchange 3.1 11.254 0.0 1.0
group bead type 1
variable H equal 0.0
variable Kan equal 0.0
variable Temperature equal 0.0
variable RUN equal 30000
fix 1 all nve/spin lattice no
fix 2 all precession/spin zeeman ${H} 0.0 0.0 1.0 anisotropy ${Kan} 0.0 0.0 1.0
fix_modify 2 energy yes
fix 3 all langevin/spin ${Temperature} 0.01 12345
compute out_mag all spin
compute out_pe all pe
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_style custom step time v_magx v_magy v_magz v_emag pe etotal
thermo 10
timestep 0.0001
run ${RUN}