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Simple test in fix_nve_spin

This commit is contained in:
julient31 2017-08-15 09:53:24 -06:00
parent b88f7aac32
commit 98a22c2b55
3 changed files with 11 additions and 14 deletions
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21
in.cobalt
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@ -30,8 +30,8 @@ atom_modify map array
###########################
#Lattice constant of fcc Cobalt
#lattice fcc 3.54
lattice sc 2.50
lattice fcc 3.54
#lattice sc 2.50
#Test Kagome
#variable a equal sqrt(3.0)/8.0
@ -50,7 +50,7 @@ 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 16.0
region box block 0.0 5.0 0.0 5.0 0.0 5.0
#Creating a simulation box based on the specified region. Entries: number of atom types and box ref.
create_box 1 box
@ -91,7 +91,7 @@ neigh_modify every 1 check no delay 0
#Magnetic field fix
#Type | Intensity (T or eV) | Direction
fix 1 all force/spin zeeman 10.0 0.0 0.0 1.0
fix 1 all force/spin zeeman 1.0 0.0 0.0 1.0
#fix 1 all force/spin anisotropy 0.001 0.0 0.0 1.0
#fix 1 all force/spin anisotropy -0.1 0.0 0.0 1.0
#fix 1 all force/spin anisotropy 0.1 0.0 1.0 0.0
@ -99,8 +99,8 @@ fix 1 all force/spin zeeman 10.0 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 0.1 0.0 21
#fix 2 all langevin/spin 1.0 0.1 0.0 21
fix 2 all langevin/spin 0.0 0.0 0.0 21
fix 2 all langevin/spin 1.0 0.1 0.0 21
#fix 2 all langevin/spin 0.0 0.0 0.0 21
#Magnetic integration fix
fix 3 all nve/spin mpi
@ -110,10 +110,7 @@ fix 3 all nve/spin mpi
compute mag all compute/spin
fix outmag all ave/time 1 1 10 c_mag[1] c_mag[2] c_mag[3] c_mag[4] c_mag[5] c_mag[6] c_mag[7] file mag_Co_nodamp.dat format %20.16g
#Defining a computation that will be performed on a group of atoms.
#Entries: ID(user assigned), group-ID(group of atoms to peform the sim on), style(temp, pe, ...), args
#Setting the timestep for the simulation
#Setting the timestep for the simulation (in ps)
timestep 0.0001
##################
@ -121,9 +118,9 @@ timestep 0.0001
##################
#Dump the positions and spin directions of magnetic particles (vmd format)
dump 1 all custom 50 dump_spin_T100.lammpstrj type x y z spx spy spz
dump 1 all custom 100 dump_spin_T100.lammpstrj type x y z spx spy spz
#Running the simulations for N timesteps
run 10
run 20
#run 1

2
src/SPIN/fix_nve_spin.cpp
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@ -48,7 +48,7 @@ FixNVESpin::FixNVESpin(LAMMPS *lmp, int narg, char **arg) :
FixNVE(lmp, narg, arg)
{
if (narg < 3) error->all(FLERR,"Illegal fix nve/spin command");
if (narg != 4) error->all(FLERR,"Illegal fix nve/spin command");
time_integrate = 1;

2
vmd_nano.vmd
View File

@ -70,7 +70,7 @@ proc enable_trace {} {
trace variable vmd_frame([molinfo top]) w vmd_draw_spin
}
set molid [mol addfile {/home/jtranch/Documents/lammps/src/dump_spin.lammpstrj} type {lammpstrj} autobonds off first 0 last -1 step 1 waitfor all]
set molid [mol addfile {/home/jtranch/Documents/lammps/src/dump_spin_BFO.lammpstrj} type {lammpstrj} autobonds off first 0 last -1 step 1 waitfor all]
scale by 0.5
animate style Loop
enable_trace