109 lines
4.1 KiB
Groff
109 lines
4.1 KiB
Groff
LAMMPS (18 Feb 2020)
|
|
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
|
|
read_data CPU = 0.0118952 secs
|
|
|
|
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 moving
|
|
timestep 0.0001
|
|
|
|
# define outputs and computes
|
|
|
|
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 20
|
|
thermo_style custom step time v_magnorm pe 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 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) = 19.99 | 19.99 | 19.99 Mbytes
|
|
Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng
|
|
0 0 0.0177864461018737 -37220.5576936917 -1323.65841279979 2548.797549338 0 -37220.5576936917
|
|
20 0.002 0.0177864377251544 -37220.5994965056 -1323.70032173151 2519.80540924064 0.0394803272360477 -37220.5576959255
|
|
40 0.004 0.0177864729727686 -37220.717561009 -1323.81992477223 2447.83071191612 0.150986538096776 -37220.5577010151
|
|
60 0.006 0.0177865119365897 -37220.8942652674 -1324.00293472823 2367.90992140844 0.317876389336898 -37220.5577073311
|
|
80 0.008 0.0177865171615599 -37221.1075079483 -1324.23190710734 2303.19917875015 0.519276751090729 -37220.5577133816
|
|
100 0.01 0.0177865063215865 -37221.3356992435 -1324.49029089774 2257.76234547925 0.734797362055872 -37220.5577179524
|
|
Loop time of 14.8107 on 1 procs for 100 steps with 8192 atoms
|
|
|
|
Performance: 0.058 ns/day, 411.409 hours/ns, 6.752 timesteps/s
|
|
99.8% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 4.4899 | 4.4899 | 4.4899 | 0.0 | 30.32
|
|
Neigh | 3.6436 | 3.6436 | 3.6436 | 0.0 | 24.60
|
|
Comm | 0.05441 | 0.05441 | 0.05441 | 0.0 | 0.37
|
|
Output | 2.4368 | 2.4368 | 2.4368 | 0.0 | 16.45
|
|
Modify | 4.1707 | 4.1707 | 4.1707 | 0.0 | 28.16
|
|
Other | | 0.01532 | | | 0.10
|
|
|
|
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: 0:00:14
|