lammps/examples/SPIN/spinmin/log.14Apr20.spin.bfo_min.g++.1

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7.2 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
# 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)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 5780 atoms
create_atoms CPU = 0.00207901 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 zeeman 0.001 0.0 0.0 1.0 anisotropy 0.01 1.0 0.0 0.0
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
min_modify alpha_damp 1.0 discrete_factor 10.0
minimize 1.0e-10 0.0 1000 100
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:190)
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) = 8.331 | 8.331 | 8.331 Mbytes
Step Time v_magnorm v_emag v_tmag Temp TotEng
0 0 0.0100717228668283 -0.0819172086358897 14831.3069413956 0 -0.0819172086358848
50 0.005 0.000106105812337003 -64.1537237421016 0.104264818055985 0 -64.1537237421011
100 0.01 7.95347901119144e-06 -65.7246948990358 0.0221943604064967 0 -65.7246948990356
150 0.015 5.63006161138875e-07 -66.1482265152101 0.0085472877724348 0 -66.1482265152089
200 0.02 5.07390677383517e-07 -66.3114288519027 0.00361380451198708 0 -66.3114288519012
250 0.025 3.28458336892231e-07 -66.3872059963515 0.00187753161968493 0 -66.3872059963511
300 0.03 1.93294839202864e-07 -66.430641863042 0.00121374398924599 0 -66.4306418630428
350 0.035 1.13872157437693e-07 -66.461568509568 0.000954736871701507 0 -66.4615685095675
400 0.04 6.42075545620808e-08 -66.4876195742958 0.000854064736183609 0 -66.4876195742954
450 0.045 3.44210513403008e-08 -66.5117616436528 0.000812909459005007 0 -66.5117616436536
500 0.05 1.80394981485933e-08 -66.535035988126 0.000789742875305133 0 -66.5350359881254
550 0.055 9.54697157105863e-09 -66.5577061696949 0.000769860218895372 0 -66.5577061696963
600 0.06 5.22455110720346e-09 -66.5798382239523 0.000752941158466282 0 -66.5798382239526
650 0.065 2.95172977724016e-09 -66.6015980978057 0.000745065216626277 0 -66.6015980978057
700 0.07 1.6727567441294e-09 -66.6233484071647 0.000752898926000619 0 -66.6233484071653
750 0.075 9.17127001723567e-10 -66.6456135037774 0.000780491405791262 0 -66.6456135037769
800 0.08 4.72669535949609e-10 -66.6689812966982 0.000827942834401386 0 -66.6689812966976
850 0.085 2.25696738407094e-10 -66.6939726229253 0.000890246383931885 0 -66.6939726229243
900 0.09 1.0030717061716e-10 -66.7208685437728 0.000955403731484674 0 -66.720868543773
950 0.095 4.19867626359036e-11 -66.7494848991559 0.00100352240545389 0 -66.7494848991554
1000 0.1 1.64283478182092e-11 -66.778989952382 0.00101162410316333 0 -66.7789899523816
Loop time of 8.81793 on 1 procs for 1000 steps with 5780 atoms
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-0.0819172086359 -66.778399627 -66.7789899524
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 | 8.3388 | 8.3388 | 8.3388 | 0.0 | 94.57
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.023951 | 0.023951 | 0.023951 | 0.0 | 0.27
Output | 0.3172 | 0.3172 | 0.3172 | 0.0 | 3.60
Modify | 0.034405 | 0.034405 | 0.034405 | 0.0 | 0.39
Other | | 0.1036 | | | 1.17
Nlocal: 5780 ave 5780 max 5780 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1065 ave 1065 max 1065 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 92480 ave 92480 max 92480 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 92480
Ave neighs/atom = 16
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:08