144 lines
6.5 KiB
Groff
144 lines
6.5 KiB
Groff
LAMMPS (19 Mar 2020)
|
|
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
|
|
using 1 OpenMP thread(s) per MPI task
|
|
# bcc iron in a 3d periodic box
|
|
|
|
clear
|
|
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
|
|
using 1 OpenMP thread(s) per MPI task
|
|
units metal
|
|
atom_style spin
|
|
|
|
dimension 3
|
|
boundary p p p
|
|
|
|
# necessary for the serial algorithm (sametag)
|
|
atom_modify map array
|
|
|
|
lattice bcc 2.8665
|
|
Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
|
|
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 (14.3325 14.3325 14.3325)
|
|
1 by 2 by 2 MPI processor grid
|
|
create_atoms 1 box
|
|
Created 250 atoms
|
|
create_atoms CPU = 0.00071311 secs
|
|
|
|
# setting mass, mag. moments, and interactions for bcc iron
|
|
|
|
mass 1 55.845
|
|
set group all spin 2.2 -1.0 0.0 0.0
|
|
250 settings made for spin
|
|
velocity all create 100 4928459 rot yes dist gaussian
|
|
|
|
pair_style hybrid/overlay eam/alloy spin/exchange 3.5
|
|
pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe
|
|
pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841
|
|
neighbor 0.1 bin
|
|
neigh_modify every 10 check yes delay 20
|
|
|
|
fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
|
|
fix_modify 1 energy yes
|
|
fix 2 all langevin/spin 0.0 0.0 21
|
|
|
|
fix 3 all nve/spin lattice moving
|
|
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 magx equal c_out_mag[1]
|
|
variable magy equal c_out_mag[2]
|
|
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_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal
|
|
thermo 50
|
|
|
|
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
|
dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
|
|
|
run 1000
|
|
Neighbor list info ...
|
|
update every 10 steps, delay 20 steps, check yes
|
|
max neighbors/atom: 2000, page size: 100000
|
|
master list distance cutoff = 5.77337
|
|
ghost atom cutoff = 5.77337
|
|
binsize = 2.88668, bins = 5 5 5
|
|
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) = 7.766 | 7.766 | 7.766 Mbytes
|
|
Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
|
|
0 0 -1 0 0 1 0 -27.791345 -1097.7914 -1094.5727
|
|
50 0.005 -1 0 0 1 0 -27.790728 -1097.6727 -1094.5727
|
|
100 0.01 -1 0 0 1 0 -27.78896 -1097.3371 -1094.5727
|
|
150 0.015 -1 0 0 1 0 -27.786276 -1096.8437 -1094.5727
|
|
200 0.02 -1 0 0 1 0 -27.783035 -1096.2824 -1094.5727
|
|
250 0.025 -1 0 0 1 0 -27.779661 -1095.758 -1094.5727
|
|
300 0.03 -1 0 0 1 0 -27.776574 -1095.3661 -1094.5727
|
|
350 0.035 -1 0 0 1 0 -27.774114 -1095.1684 -1094.5727
|
|
400 0.04 -1 0 0 1 0 -27.772489 -1095.1758 -1094.5727
|
|
450 0.045 -1 0 0 1 0 -27.771753 -1095.3498 -1094.5727
|
|
500 0.05 -1 0 0 1 0 -27.771823 -1095.6196 -1094.5727
|
|
550 0.055 -1 0 0 1 0 -27.772521 -1095.9061 -1094.5727
|
|
600 0.06 -1 0 0 1 0 -27.773627 -1096.1431 -1094.5727
|
|
650 0.065 -1 0 0 1 0 -27.774925 -1096.2899 -1094.5727
|
|
700 0.07 -1 0 0 1 0 -27.776234 -1096.3356 -1094.5727
|
|
750 0.075 -1 0 0 1 0 -27.777423 -1096.2961 -1094.5727
|
|
800 0.08 -1 0 0 1 0 -27.778424 -1096.2063 -1094.5727
|
|
850 0.085 -1 0 0 1 0 -27.779215 -1096.1093 -1094.5727
|
|
900 0.09 -1 0 0 1 0 -27.779817 -1096.0443 -1094.5727
|
|
950 0.095 -1 0 0 1 0 -27.780271 -1096.0363 -1094.5727
|
|
1000 0.1 -1 0 0 1 0 -27.780622 -1096.0914 -1094.5727
|
|
Loop time of 1.54663 on 4 procs for 1000 steps with 250 atoms
|
|
|
|
Performance: 5.586 ns/day, 4.296 hours/ns, 646.566 timesteps/s
|
|
99.9% CPU use with 4 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.2086 | 0.21716 | 0.22473 | 1.2 | 14.04
|
|
Neigh | 0.0011575 | 0.0011975 | 0.001235 | 0.1 | 0.08
|
|
Comm | 0.070766 | 0.080324 | 0.088558 | 2.3 | 5.19
|
|
Output | 0.0016837 | 0.0017157 | 0.0017838 | 0.1 | 0.11
|
|
Modify | 1.2424 | 1.2446 | 1.2467 | 0.1 | 80.47
|
|
Other | | 0.001639 | | | 0.11
|
|
|
|
Nlocal: 62.5 ave 66 max 60 min
|
|
Histogram: 1 1 0 0 0 1 0 0 0 1
|
|
Nghost: 848.25 ave 861 max 834 min
|
|
Histogram: 1 0 0 0 1 0 1 0 0 1
|
|
Neighs: 1962.25 ave 2085 max 1870 min
|
|
Histogram: 1 1 0 0 0 0 1 0 0 1
|
|
FullNghs: 3924.5 ave 4136 max 3776 min
|
|
Histogram: 1 1 0 0 0 1 0 0 0 1
|
|
|
|
Total # of neighbors = 15698
|
|
Ave neighs/atom = 62.792
|
|
Neighbor list builds = 6
|
|
Dangerous builds = 0
|
|
# min_style spin
|
|
# min_modify alpha_damp 1.0 discrete_factor 10
|
|
# minimize 1.0e-16 1.0e-16 10000 10000
|
|
|
|
Please see the log.cite file for references relevant to this simulation
|
|
|
|
Total wall time: 0:00:01
|