jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

Commit JT 062518

This commit is contained in:
julient31 2018-06-25 09:56:39 -06:00
parent 4a88f53d22
commit 06b3209ad8
4 changed files with 18 additions and 23 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

6
examples/SPIN/read_restart/in.spin.read_data
View File

@ -6,12 +6,12 @@ atom_style spin
# necessary for the serial algorithm (sametag)
atom_modify map array
read_data Norm_randXY_8x8x32.data
read_data ../examples/SPIN/read_restart/Norm_randXY_8x8x32.data
mass 1 58.93
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
pair_coeff * * eam/alloy ../examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy Co
pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
neighbor 1.0 bin
@ -40,6 +40,6 @@ thermo_style custom step time v_magnorm v_emag v_tmag temp etotal
thermo_modify format float %20.15g
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]
dump 10 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]
run 100

9
examples/SPIN/read_restart/in.spin.restart
View File

@ -8,18 +8,15 @@ boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
read_restart restart_fcc_cobalt.equil
read_restart restart_hcp_cobalt.equil
# setting mass, mag. moments, and interactions
mass 1 58.93
# define magneto-mechanical potentials and forces
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 0.0446928 0.003496 1.4885
pair_coeff * * eam/alloy ../examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy Co
pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
neighbor 1.0 bin
neigh_modify every 1 check no delay 0

16
examples/SPIN/read_restart/in.spin.write_restart
View File

@ -9,7 +9,7 @@ boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice fcc 3.54
lattice hcp 2.5071
region box block 0.0 5.0 0.0 5.0 0.0 5.0
create_box 1 box
create_atoms 1 box
@ -19,19 +19,17 @@ create_atoms 1 box
mass 1 58.93
set group all spin/random 31 1.72
velocity all create 100 4928459 rot yes dist gaussian
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 0.0446928 0.003496 1.4885
pair_style spin/exchange 4.0
pair_coeff * * exchange 4.0 0.3593 1.135028015e-05 1.064568567
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
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 2 all langevin/spin 100.0 0.01 21
fix 3 all nve/spin lattice yes
fix 3 all nve/spin lattice no
timestep 0.0001
# compute and output options
@ -52,6 +50,6 @@ thermo 100
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]
run 5000
write_restart restart_fcc_cobalt.equil
run 1000
write_restart restart_hcp_cobalt.equil

10
src/SPIN/atom_vec_spin.cpp
View File

@ -44,11 +44,9 @@ AtomVecSpin::AtomVecSpin(LAMMPS *lmp) : AtomVec(lmp)
molecular = 0;
mass_type = 1;
forceclearflag = 1;
atom->sp_flag = 1;
comm_x_only = 0;
comm_f_only = 0;
size_forward = 7;
size_reverse = 6;
size_border = 10;
@ -56,6 +54,8 @@ AtomVecSpin::AtomVecSpin(LAMMPS *lmp) : AtomVec(lmp)
size_data_atom = 9;
size_data_vel = 4;
xcol_data = 4;
atom->sp_flag = 1;
}
@ -681,7 +681,7 @@ int AtomVecSpin::size_restart()
int i;
int nlocal = atom->nlocal;
int n = 16 * nlocal;
int n = 15 * nlocal;
if (atom->nextra_restart)
for (int iextra = 0; iextra < atom->nextra_restart; iextra++)
@ -907,8 +907,8 @@ void AtomVecSpin::write_data(FILE *fp, int n, double **buf)
(tagint) ubuf(buf[i][0]).i,(int) ubuf(buf[i][1]).i,
buf[i][2],buf[i][3],buf[i][4],
buf[i][5],buf[i][6],buf[i][7],buf[i][8],
(int) ubuf(buf[i][10]).i,(int) ubuf(buf[i][11]).i,
(int) ubuf(buf[i][12]).i);
(int) ubuf(buf[i][9]).i,(int) ubuf(buf[i][10]).i,
(int) ubuf(buf[i][11]).i);
}
/* ----------------------------------------------------------------------