144 lines
6.2 KiB
Groff
144 lines
6.2 KiB
Groff
LAMMPS (19 Mar 2020)
|
|
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
|
|
using 1 OpenMP thread(s) per MPI task
|
|
|
|
units metal
|
|
dimension 3
|
|
boundary f f f
|
|
atom_style spin
|
|
|
|
# necessary for the serial algorithm (sametag)
|
|
atom_modify map array
|
|
|
|
lattice sc 3.0
|
|
Lattice spacing in x,y,z = 3 3 3
|
|
region box block 0.0 10.0 0.0 10.0 0.0 4.0
|
|
create_box 2 box
|
|
Created orthogonal box = (0 0 0) to (30 30 12)
|
|
2 by 2 by 1 MPI processor grid
|
|
region reg1 block 0.0 10.0 0.0 5.0 0.0 1.0
|
|
region reg2 block 0.0 10.0 6.0 10.0 0.0 1.0
|
|
create_atoms 1 region reg1
|
|
Created 120 atoms
|
|
create_atoms CPU = 0.000747204 secs
|
|
create_atoms 2 region reg2
|
|
Created 80 atoms
|
|
create_atoms CPU = 0.000154018 secs
|
|
|
|
# setting mass, mag. moments, and interactions for bcc iron
|
|
|
|
mass 1 55.845
|
|
mass 2 55.845
|
|
set region reg1 spin 2.2 0.0 0.0 1.0
|
|
120 settings made for spin
|
|
set region reg2 spin/random 31 2.2
|
|
80 settings made for spin/random
|
|
|
|
group fixed_spin region reg1
|
|
120 atoms in group fixed_spin
|
|
|
|
pair_style hybrid/overlay spin/exchange 3.1 spin/dmi 3.1
|
|
pair_coeff * * spin/exchange exchange 3.1 -0.01593 0.06626915552 1.211
|
|
pair_coeff * * spin/dmi dmi 3.1 0.12e-03 0.0 0.0 1.0
|
|
|
|
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 anisotropy 5e-05 0.0 0.0 1.0
|
|
fix_modify 1 energy yes
|
|
fix 2 fixed_spin setforce/spin 0.0 0.0 0.0
|
|
fix 3 all langevin/spin 0.0 0.1 21
|
|
fix 4 all nve/spin lattice frozen
|
|
|
|
timestep 0.0001
|
|
|
|
compute out_mag all spin
|
|
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]
|
|
variable tmag equal c_out_mag[6]
|
|
|
|
thermo 100
|
|
thermo_style custom step time v_magx v_magz v_magnorm v_tmag pe v_emag etotal
|
|
thermo_modify format float %20.15g
|
|
|
|
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
|
dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[5] c_outsp[6] c_outsp[7]
|
|
|
|
min_style spin
|
|
min_modify alpha_damp 1.0 discrete_factor 20.0
|
|
minimize 1.0e-16 1.0e-16 1000 100
|
|
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:190)
|
|
Neighbor list info ...
|
|
update every 1 steps, delay 0 steps, check yes
|
|
max neighbors/atom: 2000, page size: 100000
|
|
master list distance cutoff = 3.2
|
|
ghost atom cutoff = 3.2
|
|
binsize = 1.6, bins = 19 19 8
|
|
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
|
(1) pair spin/exchange, perpetual
|
|
attributes: full, newton on
|
|
pair build: full/bin/atomonly
|
|
stencil: full/bin/3d
|
|
bin: standard
|
|
(2) pair spin/dmi, perpetual, copy from (1)
|
|
attributes: full, newton on
|
|
pair build: copy
|
|
stencil: none
|
|
bin: none
|
|
Per MPI rank memory allocation (min/avg/max) = 7.2 | 7.2 | 7.2 Mbytes
|
|
Step Time v_magx v_magz v_magnorm v_tmag PotEng v_emag TotEng
|
|
0 0 0.000143282585570239 0.615515043943419 0.615726279597251 24.9364200982478 0.121881906963737 0.121881906963737 0.121881906963737
|
|
100 0.01 0.000616167502203098 0.594467364025194 0.594498630048784 0.00188964439583802 0.0371335982020525 0.037133598202052 0.0371335982020525
|
|
200 0.02 0.000498981016106215 0.595175581059791 0.595218717456538 0.000158614984300385 0.0368772336480548 0.0368772336480543 0.0368772336480548
|
|
300 0.03 0.000211899815837572 0.595357874794342 0.595402442288391 1.44454891242177e-05 0.0368548794182373 0.0368548794182367 0.0368548794182373
|
|
400 0.04 7.9896757739716e-05 0.595395828381057 0.595440657806237 1.50721782707597e-06 0.0368527556548779 0.0368527556548773 0.0368527556548779
|
|
500 0.05 2.91216489141033e-05 0.595403174462525 0.595448064489507 1.74330474543395e-07 0.0368525254239537 0.0368525254239531 0.0368525254239537
|
|
600 0.06 1.04772320898493e-05 0.595404457003426 0.595449362424563 2.12204214498221e-08 0.036852498249274 0.0368524982492735 0.036852498249274
|
|
700 0.07 3.74634771616408e-06 0.595404627382825 0.59544953694064 2.63852407890464e-09 0.0368524949126259 0.0368524949126254 0.0368524949126259
|
|
800 0.08 1.33525617457997e-06 0.595404626884198 0.595449537611055 3.30772506699851e-10 0.0368524944963442 0.0368524944963437 0.0368524944963442
|
|
900 0.09 4.75054785504803e-07 0.595404613763238 0.595449524836571 4.15940445257144e-11 0.0368524944440915 0.036852494444091 0.0368524944440915
|
|
1000 0.1 1.68843135202462e-07 0.59540460640039 0.595449517580793 5.23632581178917e-12 0.0368524944375178 0.0368524944375172 0.0368524944375178
|
|
Loop time of 0.041718 on 4 procs for 1000 steps with 200 atoms
|
|
|
|
97.4% CPU use with 4 MPI tasks x 1 OpenMP threads
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
0.121881906964 0.0368524944375 0.0368524944375
|
|
Force two-norm initial, final = 0 0
|
|
Force max component initial, final = 0 0
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 1000 1000
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.020462 | 0.021665 | 0.024967 | 1.3 | 51.93
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
|
Comm | 0.0074174 | 0.010855 | 0.012527 | 2.0 | 26.02
|
|
Output | 0.0012774 | 0.0012916 | 0.0013213 | 0.0 | 3.10
|
|
Modify | 0.00056291 | 0.00068498 | 0.00096655 | 0.0 | 1.64
|
|
Other | | 0.007222 | | | 17.31
|
|
|
|
Nlocal: 50 ave 50 max 50 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
Nghost: 34.5 ave 48 max 22 min
|
|
Histogram: 1 0 0 0 2 0 0 0 0 1
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 230 ave 230 max 230 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 920
|
|
Ave neighs/atom = 4.6
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
|
|
Please see the log.cite file for references relevant to this simulation
|
|
|
|
Total wall time: 0:00:00
|