143 lines
5.7 KiB
Groff
143 lines
5.7 KiB
Groff
LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-212-g01698ddc2e-modified)
|
|
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
|
|
using 1 OpenMP thread(s) per MPI task
|
|
# fcc cobalt in a 3d periodic box
|
|
|
|
units metal
|
|
atom_style spin
|
|
|
|
dimension 3
|
|
boundary p p p
|
|
|
|
# necessary for the serial algorithm (sametag)
|
|
atom_modify map array
|
|
|
|
lattice hcp 2.5071
|
|
Lattice spacing in x,y,z = 2.5071 4.3424246 4.0940772
|
|
region box block 0.0 5.0 0.0 5.0 0.0 5.0
|
|
create_box 1 box
|
|
Created orthogonal box = (0 0 0) to (12.5355 21.712123 20.470386)
|
|
1 by 2 by 2 MPI processor grid
|
|
create_atoms 1 box
|
|
Created 500 atoms
|
|
using lattice units in orthogonal box = (0 0 0) to (12.5355 21.712123 20.470386)
|
|
create_atoms CPU = 0.001 seconds
|
|
|
|
# setting mass, mag. moments, and interactions for cobalt
|
|
|
|
mass 1 58.93
|
|
|
|
set group all spin/atom/random 31 1.72
|
|
Setting atom values ...
|
|
500 settings made for spin/atom/random
|
|
|
|
pair_style spin/exchange 4.0
|
|
pair_coeff * * exchange 4.0 0.3593 1.135028015e-05 1.064568567
|
|
|
|
neighbor 0.1 bin
|
|
neigh_modify every 10 check yes delay 20
|
|
|
|
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
|
|
fix 2 all langevin/spin 100.0 0.01 21
|
|
|
|
fix 3 all nve/spin lattice frozen
|
|
timestep 0.0001
|
|
|
|
# compute and output options
|
|
|
|
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_style custom step time v_magnorm pe v_emag temp etotal
|
|
thermo 100
|
|
|
|
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]
|
|
#dump_modify 100 sort id
|
|
run 1000
|
|
|
|
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
|
|
|
Your simulation uses code contributions which should be cited:
|
|
|
|
- fix nve/spin command: doi:10.1016/j.jcp.2018.06.042
|
|
|
|
@article{tranchida2018massively,
|
|
title={Massively Parallel Symplectic Algorithm for Coupled Magnetic Spin Dynamics and Molecular Dynamics},
|
|
author={Tranchida, J and Plimpton, S J and Thibaudeau, P and Thompson, A P},
|
|
journal={Journal of Computational Physics},
|
|
volume={372},
|
|
pages={406--425},
|
|
year={2018},
|
|
publisher={Elsevier}
|
|
doi={10.1016/j.jcp.2018.06.042}
|
|
}
|
|
|
|
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
|
|
|
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
|
Neighbor list info ...
|
|
update: every = 10 steps, delay = 20 steps, check = yes
|
|
max neighbors/atom: 2000, page size: 100000
|
|
master list distance cutoff = 4.1
|
|
ghost atom cutoff = 4.1
|
|
binsize = 2.05, bins = 7 11 10
|
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
|
(1) 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) = 4.732 | 4.732 | 4.733 Mbytes
|
|
Step Time v_magnorm PotEng v_emag Temp TotEng
|
|
0 0 0.076558814 0.89911794 0.89911794 0 0.89911794
|
|
100 0.01 0.078299852 0.44131103 0.44131103 0 0.44131103
|
|
200 0.02 0.081260369 -0.2174146 -0.2174146 0 -0.2174146
|
|
300 0.03 0.081195064 -0.87039697 -0.87039697 0 -0.87039697
|
|
400 0.04 0.087298284 -1.7069593 -1.7069593 0 -1.7069593
|
|
500 0.05 0.087663192 -2.1882865 -2.1882865 0 -2.1882865
|
|
600 0.06 0.091713114 -2.926766 -2.926766 0 -2.926766
|
|
700 0.07 0.093779218 -3.3532704 -3.3532704 0 -3.3532704
|
|
800 0.08 0.097960251 -3.9343481 -3.9343481 0 -3.9343481
|
|
900 0.09 0.10193598 -4.7944099 -4.7944099 0 -4.7944099
|
|
1000 0.1 0.10832963 -5.3823924 -5.3823924 0 -5.3823924
|
|
Loop time of 0.40066 on 4 procs for 1000 steps with 500 atoms
|
|
|
|
Performance: 21.564 ns/day, 1.113 hours/ns, 2495.885 timesteps/s, 1.248 Matom-step/s
|
|
97.9% CPU use with 4 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.032435 | 0.033013 | 0.033957 | 0.3 | 8.24
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
|
Comm | 0.016106 | 0.016898 | 0.017915 | 0.5 | 4.22
|
|
Output | 0.00012331 | 0.00013523 | 0.00016852 | 0.0 | 0.03
|
|
Modify | 0.34913 | 0.34974 | 0.35017 | 0.1 | 87.29
|
|
Other | | 0.0008755 | | | 0.22
|
|
|
|
Nlocal: 125 ave 125 max 125 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
Nghost: 597.5 ave 600 max 595 min
|
|
Histogram: 2 0 0 0 0 0 0 0 0 2
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 2500 ave 2500 max 2500 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 10000
|
|
Ave neighs/atom = 20
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
write_restart restart_hcp_cobalt.equil
|
|
System init for write_restart ...
|
|
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
|
Total wall time: 0:00:00
|