113 lines
4.7 KiB
Groff
113 lines
4.7 KiB
Groff
LAMMPS (11 May 2018)
|
|
units metal
|
|
dimension 3
|
|
boundary p p p
|
|
|
|
atom_style spin
|
|
|
|
# necessary for the serial algorithm (sametag)
|
|
atom_modify map array
|
|
read_data Norm_randXY_8x8x32.data
|
|
orthogonal box = (0 0 0) to (28.32 28.32 113.28)
|
|
1 by 1 by 1 MPI processor grid
|
|
reading atoms ...
|
|
8192 atoms
|
|
|
|
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 * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
|
|
|
|
neighbor 1.0 bin
|
|
neigh_modify every 1 check no delay 0
|
|
|
|
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 3 all nve/spin lattice yes
|
|
timestep 0.0001
|
|
|
|
# define outputs and computes
|
|
|
|
compute out_mag all compute/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 10
|
|
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 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
|
|
Neighbor list info ...
|
|
update every 1 steps, delay 0 steps, check no
|
|
max neighbors/atom: 2000, page size: 100000
|
|
master list distance cutoff = 7.49954
|
|
ghost atom cutoff = 7.49954
|
|
binsize = 3.74977, bins = 8 8 31
|
|
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
|
(1) pair eam/alloy, perpetual, half/full from (2)
|
|
attributes: half, newton on
|
|
pair build: halffull/newton
|
|
stencil: none
|
|
bin: none
|
|
(2) pair spin/exchange, perpetual
|
|
attributes: full, newton on
|
|
pair build: full/bin/atomonly
|
|
stencil: full/bin/3d
|
|
bin: standard
|
|
Per MPI rank memory allocation (min/avg/max) = 18.68 | 18.68 | 18.68 Mbytes
|
|
Step Time v_magnorm v_emag v_tmag Temp TotEng
|
|
0 0 0.980832325249102 -2984.9466433509 51.7121203365409 0 -38881.8459242429
|
|
10 0.001 0.980832325038224 -2984.94800197308 52.2550760237226 0.00128259392155095 -38881.8459243688
|
|
20 0.002 0.980832322622779 -2984.95196908579 53.4253029071033 0.0050206854169363 -38881.8459246487
|
|
30 0.003 0.980832317889283 -2984.95826684048 55.1488791221993 0.0109316238061975 -38881.8459250502
|
|
40 0.004 0.980832310888481 -2984.96649810512 57.3217709603901 0.0186091353316915 -38881.8459255204
|
|
50 0.005 0.980832301939686 -2984.97619813381 59.8271487572311 0.0275752699737783 -38881.8459260027
|
|
60 0.006 0.980832291654664 -2984.98688847988 62.5518654049861 0.0373348857300743 -38881.8459264498
|
|
70 0.007 0.980832280861627 -2984.99812400566 65.3978892661935 0.0474235455824994 -38881.845926824
|
|
80 0.008 0.980832270462785 -2985.00952679611 68.286219599829 0.0574425858114516 -38881.8459271072
|
|
90 0.009 0.980832261284587 -2985.02080458573 71.1539714621652 0.0670788260497413 -38881.8459272915
|
|
100 0.01 0.980832253960703 -2985.03175506188 73.9486358176052 0.0761100787140068 -38881.8459273845
|
|
Loop time of 12.4286 on 1 procs for 100 steps with 8192 atoms
|
|
|
|
Performance: 0.070 ns/day, 345.239 hours/ns, 8.046 timesteps/s
|
|
99.6% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 4.0123 | 4.0123 | 4.0123 | 0.0 | 32.28
|
|
Neigh | 3.005 | 3.005 | 3.005 | 0.0 | 24.18
|
|
Comm | 0.041798 | 0.041798 | 0.041798 | 0.0 | 0.34
|
|
Output | 1.8465 | 1.8465 | 1.8465 | 0.0 | 14.86
|
|
Modify | 3.5157 | 3.5157 | 3.5157 | 0.0 | 28.29
|
|
Other | | 0.007261 | | | 0.06
|
|
|
|
Nlocal: 8192 ave 8192 max 8192 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 14621 ave 14621 max 14621 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 573440 ave 573440 max 573440 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 1.14688e+06 ave 1.14688e+06 max 1.14688e+06 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 1146880
|
|
Ave neighs/atom = 140
|
|
Neighbor list builds = 100
|
|
Dangerous builds not checked
|
|
|
|
Please see the log.cite file for references relevant to this simulation
|
|
|
|
Total wall time: 0:00:12
|