144 lines
5.9 KiB
Groff
144 lines
5.9 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
|
|
# bfo in a 3d periodic box
|
|
|
|
units metal
|
|
dimension 3
|
|
boundary p p f
|
|
atom_style spin
|
|
|
|
# necessary for the serial algorithm (sametag)
|
|
atom_modify map array
|
|
|
|
lattice sc 3.96
|
|
Lattice spacing in x,y,z = 3.96 3.96 3.96
|
|
region box block 0.0 34.0 0.0 34.0 0.0 5.0
|
|
create_box 1 box
|
|
Created orthogonal box = (0 0 0) to (134.64 134.64 19.8)
|
|
2 by 2 by 1 MPI processor grid
|
|
create_atoms 1 box
|
|
Created 5780 atoms
|
|
create_atoms CPU = 0.000908136 secs
|
|
|
|
# setting mass, mag. moments, and interactions for bcc iron
|
|
|
|
mass 1 1.0
|
|
set group all spin/random 11 2.50
|
|
5780 settings made for spin/random
|
|
|
|
pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5
|
|
pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965
|
|
# pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0
|
|
pair_coeff * * spin/magelec magelec 4.5 0.00109 1.0 1.0 1.0
|
|
pair_coeff * * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0
|
|
|
|
neighbor 0.1 bin
|
|
neigh_modify every 10 check yes delay 20
|
|
|
|
fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0
|
|
fix_modify 1 energy yes
|
|
|
|
timestep 0.0001
|
|
|
|
compute out_mag all spin
|
|
compute out_pe all pe
|
|
compute out_ke all ke
|
|
compute out_temp all temp
|
|
|
|
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_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 1 all custom 50 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]
|
|
|
|
min_style spin/cg
|
|
# min_modify line spin_none discrete_factor 10.0
|
|
minimize 1.0e-10 1.0e-10 1000 100
|
|
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:190)
|
|
WARNING: Line search incompatible gneb (../min_spin_cg.cpp:105)
|
|
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88)
|
|
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88)
|
|
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88)
|
|
Neighbor list info ...
|
|
update every 1 steps, delay 0 steps, check yes
|
|
max neighbors/atom: 2000, page size: 100000
|
|
master list distance cutoff = 6.1
|
|
ghost atom cutoff = 6.1
|
|
binsize = 3.05, bins = 45 45 7
|
|
3 neighbor lists, perpetual/occasional/extra = 3 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/magelec, perpetual, copy from (1)
|
|
attributes: full, newton on
|
|
pair build: copy
|
|
stencil: none
|
|
bin: none
|
|
(3) 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) = 7.788 | 7.788 | 7.788 Mbytes
|
|
Step Time v_magnorm v_emag v_tmag Temp TotEng
|
|
0 0 0.0100717228668283 -0.0819172086358889 14831.3069413956 0 -0.0819172086358937
|
|
100 0.01 8.80197005315463e-06 -66.403173198835 0.00226660536216922 0 -66.4031731988351
|
|
200 0.02 6.7090325022051e-06 -66.563539121677 0.00103783628361663 0 -66.5635391216769
|
|
300 0.03 4.53816034526952e-06 -66.7355384861727 0.00144833375067451 0 -66.7355384861724
|
|
400 0.04 9.04820921046463e-07 -66.8839217283311 0.000682239601485917 0 -66.883921728331
|
|
500 0.05 1.68661601751279e-06 -66.9469610803655 0.00032462625992713 0 -66.9469610803655
|
|
600 0.06 1.78038217786708e-06 -66.9786113403506 0.000160730704849447 0 -66.9786113403508
|
|
700 0.07 1.4919905772389e-06 -66.9936279438931 7.39864656758075e-05 0 -66.9936279438932
|
|
800 0.08 1.15173756711682e-06 -67.0004605630262 3.33959465206457e-05 0 -67.0004605630265
|
|
900 0.09 8.48526364761828e-07 -67.0035249294341 1.49345737358251e-05 0 -67.0035249294341
|
|
1000 0.1 6.10346492874848e-07 -67.0048957578355 6.71648807105468e-06 0 -67.0048957578356
|
|
Loop time of 2.40179 on 4 procs for 1000 steps with 5780 atoms
|
|
|
|
100.0% CPU use with 4 MPI tasks x 1 OpenMP threads
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-0.0819172086359 -67.0048809251 -67.0048957578
|
|
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 | 2.1174 | 2.1533 | 2.179 | 1.6 | 89.66
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
|
Comm | 0.049849 | 0.075596 | 0.11152 | 8.4 | 3.15
|
|
Output | 0.082974 | 0.084081 | 0.085145 | 0.3 | 3.50
|
|
Modify | 0.0082345 | 0.008339 | 0.008424 | 0.1 | 0.35
|
|
Other | | 0.08043 | | | 3.35
|
|
|
|
Nlocal: 1445 ave 1445 max 1445 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
Nghost: 555 ave 555 max 555 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 23120 ave 23120 max 23120 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 92480
|
|
Ave neighs/atom = 16
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
|
|
Please see the log.cite file for references relevant to this simulation
|
|
|
|
Total wall time: 0:00:02
|