forked from lijiext/lammps
142 lines
5.6 KiB
Groff
142 lines
5.6 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 1.0
|
|
create_box 1 box
|
|
Created orthogonal box = (0 0 0) to (134.64 134.64 3.96)
|
|
2 by 2 by 1 MPI processor grid
|
|
create_atoms 1 box
|
|
Created 1156 atoms
|
|
create_atoms CPU = 0.00098896 secs
|
|
|
|
# setting mass, mag. moments, and interactions for bcc iron
|
|
|
|
mass 1 1.0
|
|
set group all spin/random 11 2.50
|
|
1156 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 50
|
|
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/lbfgs
|
|
# min_modify line spin_cubic discrete_factor 10.0
|
|
min_modify norm max
|
|
minimize 1.0e-15 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_lbfgs.cpp:109)
|
|
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 2
|
|
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) = 7.619 | 7.619 | 7.619 Mbytes
|
|
Step Time v_magnorm v_emag v_tmag Temp TotEng
|
|
0 0 0.0205636053306396 -0.109252321944234 1537.40479337332 0 -0.109252321944234
|
|
50 0.005 0.00080055793810568 -9.65918446070018 0.293526226015742 0 -9.65918446070018
|
|
100 0.01 0.000434178089299568 -9.81803976800935 0.136842091062742 0 -9.81803976800936
|
|
150 0.015 9.48305696976556e-06 -9.85315267463944 0.000835124161214539 0 -9.85315267463943
|
|
200 0.02 9.48404729540188e-06 -9.85364693589303 7.83955637621785e-06 0 -9.85364693589302
|
|
250 0.025 2.53129638591035e-07 -9.85364764689316 5.38044599466511e-08 0 -9.85364764689315
|
|
300 0.03 1.70353573452093e-08 -9.85364764787448 5.65371929906417e-11 0 -9.85364764787448
|
|
318 0.0318 1.78606698438076e-09 -9.85364764787558 5.01580212144594e-14 0 -9.85364764787559
|
|
Loop time of 0.107177 on 4 procs for 318 steps with 1156 atoms
|
|
|
|
99.6% CPU use with 4 MPI tasks x 1 OpenMP threads
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-0.109252321944 -9.85364764788 -9.85364764788
|
|
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 = 318 318
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.074155 | 0.077992 | 0.081876 | 1.2 | 72.77
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
|
Comm | 0.005573 | 0.0094561 | 0.013285 | 3.4 | 8.82
|
|
Output | 0.005054 | 0.0050632 | 0.0050869 | 0.0 | 4.72
|
|
Modify | 0.00055051 | 0.00058657 | 0.00066018 | 0.0 | 0.55
|
|
Other | | 0.01408 | | | 13.14
|
|
|
|
Nlocal: 289 ave 289 max 289 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
Nghost: 111 ave 111 max 111 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: 2312 ave 2312 max 2312 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 9248
|
|
Ave neighs/atom = 8
|
|
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
|