136 lines
5.6 KiB
Groff
136 lines
5.6 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
|
|
# 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
|
|
Reading restart file ...
|
|
restart file = 4 Feb 2025, LAMMPS = 4 Feb 2025
|
|
restoring atom style spin from restart
|
|
orthogonal box = (0 0 0) to (12.5355 21.712123 20.470386)
|
|
1 by 1 by 1 MPI processor grid
|
|
restoring pair style spin/exchange from restart
|
|
500 atoms
|
|
read_restart CPU = 0.000 seconds
|
|
|
|
# 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
|
|
|
|
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
|
|
|
|
Neighbor list info ...
|
|
update: every = 1 steps, delay = 0 steps, check = no
|
|
max neighbors/atom: 2000, page size: 100000
|
|
master list distance cutoff = 7.499539
|
|
ghost atom cutoff = 7.499539
|
|
binsize = 3.7497695, 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, cut 7.499539
|
|
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
|
|
WARNING: Dump 100 includes no atom IDs and is not sorted by ID. This may complicate post-processing tasks or visualization (src/dump.cpp:220)
|
|
Per MPI rank memory allocation (min/avg/max) = 5.255 | 5.255 | 5.255 Mbytes
|
|
Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng
|
|
1000 0.1 0.0932563992120983 -2200.23506043127 -5.23510819573568 2608.1272233749 0 -2200.23506043127
|
|
1020 0.102 0.0932564226983496 -2200.24431693921 -5.24438874766875 2636.89284253705 0.143502110493468 -2200.23506093651
|
|
1040 0.104 0.0932564330551733 -2200.27026761331 -5.27068764778909 2646.09012775508 0.545814389665464 -2200.23506214178
|
|
1060 0.106 0.0932564065525508 -2200.30841491752 -5.31025431862422 2627.26990645217 1.13721564075693 -2200.23506358487
|
|
1080 0.108 0.0932563850278094 -2200.35339675793 -5.35874497582981 2585.24230543411 1.83458183455181 -2200.23506473927
|
|
1100 0.11 0.0932563977118321 -2200.40087596139 -5.41289411193204 2540.00857034711 2.5706738278606 -2200.23506541119
|
|
Loop time of 0.473574 on 1 procs for 100 steps with 500 atoms
|
|
|
|
Performance: 1.824 ns/day, 13.155 hours/ns, 211.160 timesteps/s, 105.580 katom-step/s
|
|
98.4% CPU use with 1 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.12025 | 0.12025 | 0.12025 | 0.0 | 25.39
|
|
Neigh | 0.14912 | 0.14912 | 0.14912 | 0.0 | 31.49
|
|
Comm | 0.0047587 | 0.0047587 | 0.0047587 | 0.0 | 1.00
|
|
Output | 0.07234 | 0.07234 | 0.07234 | 0.0 | 15.28
|
|
Modify | 0.12645 | 0.12645 | 0.12645 | 0.0 | 26.70
|
|
Other | | 0.0006494 | | | 0.14
|
|
|
|
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
|
|
Total wall time: 0:00:00
|