115 lines
4.4 KiB
Groff
115 lines
4.4 KiB
Groff
LAMMPS (18 Feb 2020)
|
|
# start a spin-lattice simulation from a data file
|
|
units metal
|
|
atom_style spin
|
|
|
|
dimension 3
|
|
boundary p p p
|
|
|
|
# necessary for the serial algorithm (sametag)
|
|
atom_modify map array
|
|
|
|
read_restart restart_hcp_cobalt.equil
|
|
WARNING: Restart file used different # of processors: 4 vs. 1 (../read_restart.cpp:752)
|
|
restoring atom style spin from restart
|
|
orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
|
|
1 by 1 by 1 MPI processor grid
|
|
restoring pair style spin/exchange from restart
|
|
500 atoms
|
|
read_restart CPU = 0.00177002 secs
|
|
|
|
# setting mass, mag. moments, and interactions
|
|
|
|
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 0.3593 1.135028015e-05 1.064568567
|
|
|
|
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
|
|
|
|
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 100 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 = 4 6 6
|
|
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) = 7.422 | 7.422 | 7.422 Mbytes
|
|
Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng
|
|
1000 0 0.108317262557656 -2205.7648720089 -10.7649197733649 5076.84957372419 0 -2205.7648720089
|
|
1020 0.002 0.108317318482233 -2205.8021103803 -10.8022550516195 5018.95727168301 0.577304300153637 -2205.76487378396
|
|
1040 0.004 0.108317415532953 -2205.90771081135 -10.9092708333549 4927.95927843222 2.21443906326453 -2205.76487769286
|
|
1060 0.006 0.108317473584086 -2206.06738585221 -11.0748008072977 4837.32955198593 4.68991434259399 -2205.76488256723
|
|
1080 0.008 0.108317450667394 -2206.26307866122 -11.2852665400894 4752.65742551055 7.7237909750654 -2205.76488786887
|
|
1100 0.01 0.108317381194814 -2206.47496470578 -11.52585602487 4656.83083447122 11.0087303030003 -2205.76489265824
|
|
Loop time of 0.984859 on 1 procs for 100 steps with 500 atoms
|
|
|
|
Performance: 0.877 ns/day, 27.357 hours/ns, 101.537 timesteps/s
|
|
100.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.3014 | 0.3014 | 0.3014 | 0.0 | 30.60
|
|
Neigh | 0.26063 | 0.26063 | 0.26063 | 0.0 | 26.46
|
|
Comm | 0.0070357 | 0.0070357 | 0.0070357 | 0.0 | 0.71
|
|
Output | 0.14148 | 0.14148 | 0.14148 | 0.0 | 14.37
|
|
Modify | 0.27309 | 0.27309 | 0.27309 | 0.0 | 27.73
|
|
Other | | 0.001222 | | | 0.12
|
|
|
|
Nlocal: 500 ave 500 max 500 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 2534 ave 2534 max 2534 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 36500 ave 36500 max 36500 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 73000 ave 73000 max 73000 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 73000
|
|
Ave neighs/atom = 146
|
|
Neighbor list builds = 100
|
|
Dangerous builds not checked
|
|
|
|
Please see the log.cite file for references relevant to this simulation
|
|
|
|
Total wall time: 0:00:01
|