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Commit 11/06/17

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julient31 2017-11-06 16:00:23 -07:00
parent f3e58440a2
commit cc44a8863c
1 changed files with 5 additions and 32 deletions
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37
in.co_magnetomech
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@ -3,13 +3,8 @@
################### ###################
clear clear
#setting units to metal (Ang, picosecs, eV, ...):
units metal units metal
#setting dimension of the system (N=2 or 3):
dimension 3 dimension 3
#setting boundary conditions. (p for periodic, f for fixed, ...)
boundary p p p boundary p p p
#boundary f f f #boundary f f f
@ -19,29 +14,15 @@ atom_style spin
#Define sort for paramagnetic simulations (if no pair interaction) #Define sort for paramagnetic simulations (if no pair interaction)
#atom_modify sort 1000 4.0 #atom_modify sort 1000 4.0
#why?
atom_modify map array atom_modify map array
#newton off for pair spin in SEQNEI
#newton off off
########################### ###########################
#######Create atoms######## #######Create atoms########
########################### ###########################
#Lattice constant of fcc Cobalt
lattice fcc 3.54 lattice fcc 3.54
#lattice sc 2.50
#Defining a geometric region of space. Sets ID(user's choice), style(block, sphere, ...), then, args depends on the style chosen
#(for block, one has x0, xf, y0, yf, z0, zf, in distance units)
region box block 0.0 8.0 0.0 8.0 0.0 8.0 region box block 0.0 8.0 0.0 8.0 0.0 8.0
#Creating a simulation box based on the specified region. Entries: number of atom types and box ref.
create_box 1 box create_box 1 box
#Creating atoms (or molecules) on a lattice, or a single atom (or molecule), ...
#Entries: atom type,
create_atoms 1 box create_atoms 1 box
####################### #######################
@ -52,14 +33,12 @@ create_atoms 1 box
group single_spin id 10 group single_spin id 10
#Setting one or more properties of one or more atoms. #Setting one or more properties of one or more atoms.
#Setting mass
mass 1 58.93 mass 1 58.93
#set group all mass 58.93
#Setting spins orientation and moment #Setting spins orientation and moment
set group all spin/random 31 1.72 #set group all spin/random 31 1.72
#set group all spin 1.72 0.0 0.0 1.0 set group all spin 1.72 0.0 0.0 1.0
#set group single_spin spin/random 11 1.72 set group single_spin spin/random 11 1.72
velocity all create 200 4928459 rot yes dist gaussian velocity all create 200 4928459 rot yes dist gaussian
@ -108,8 +87,6 @@ fix 3 all integration/spin serial
#compute real time, total magnetization, magnetic energy, and spin temperature #compute real time, total magnetization, magnetic energy, and spin temperature
#Iteration | Time | Mx | My | Mz | |M| | Em | Tm #Iteration | Time | Mx | My | Mz | |M| | Em | Tm
#compute mag all compute/spin
#fix outmag all ave/time 1 1 50 c_mag[1] c_mag[2] c_mag[3] c_mag[4] c_mag[5] c_mag[6] c_mag[7] file mag_VSRSV.dat format %20.16g
#Setting the timestep for the simulation (in ps) #Setting the timestep for the simulation (in ps)
timestep 0.0001 timestep 0.0001
@ -118,8 +95,6 @@ timestep 0.0001
#######run######## #######run########
################## ##################
#fix_modify 1 energy yes
compute out_mag all compute/spin compute out_mag all compute/spin
compute out_pe all pe compute out_pe all pe
compute out_ke all ke compute out_ke all ke
@ -132,13 +107,11 @@ variable mag_force equal f_1
thermo 10 thermo 10
#thermo_style custom step time v_emag c_out_pe c_out_ke c_out_temp v_mag_force v_magnorm v_tmag etotal #thermo_style custom step time v_emag c_out_pe c_out_ke c_out_temp v_mag_force v_magnorm v_tmag etotal
#thermo_style custom step time v_emag c_out_pe c_out_ke etotal
thermo_style custom step time v_magnorm etotal thermo_style custom step time v_magnorm etotal
thermo_modify format float %20.15g thermo_modify format float %20.15g
#fix out_vals all ave/time 1 1 50 step v_emag file temp_lattice_VSRSV.dat format %20.16g
#Dump the positions and spin directions of magnetic particles (vmd format) #Dump the positions and spin directions of magnetic particles (vmd format)
dump 1 all custom 5000 dump_VSRSV.lammpstrj type x y z spx spy spz dump 1 all custom 500 dump_VSRSV.lammpstrj type x y z spx spy spz
#Running the simulations for N timesteps #Running the simulations for N timesteps
run 10000 run 10000