145 lines
6.2 KiB
Groff
145 lines
6.2 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
|
|
# fcc cobalt 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 fcc 3.54
|
|
Lattice spacing in x,y,z = 3.54 3.54 3.54
|
|
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 (17.7 17.7 17.7)
|
|
1 by 1 by 1 MPI processor grid
|
|
create_atoms 1 box
|
|
Created 500 atoms
|
|
create_atoms CPU = 0.00057292 secs
|
|
|
|
# setting mass, mag. moments, and interactions for fcc cobalt
|
|
|
|
mass 1 58.93
|
|
|
|
#set group all spin/random 31 1.72
|
|
set group all spin 1.72 0.0 0.0 1.0
|
|
500 settings made for spin
|
|
velocity all create 100 4928459 rot yes dist gaussian
|
|
|
|
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 0.1 bin
|
|
neigh_modify every 10 check yes delay 20
|
|
|
|
fix 1 all precession/spin zeeman 1.0 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_magnorm pe v_emag temp etotal
|
|
thermo 50
|
|
|
|
# compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
|
# dump 1 all custom 100 dump_cobalt_fcc.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 = 6.59954
|
|
ghost atom cutoff = 6.59954
|
|
binsize = 3.29977, bins = 6 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) = 5.718 | 5.718 | 5.718 Mbytes
|
|
Step Time v_magx v_magy v_magnorm PotEng v_emag Temp TotEng
|
|
0 0 0 0 1 -2285.0679 -94.095041 100.00543 -2278.6175
|
|
50 0.005 0 0 1 -2284.7512 -94.095025 95.095146 -2278.6175
|
|
100 0.01 0 0 1 -2283.8798 -94.094815 81.584879 -2278.6175
|
|
150 0.015 0 0 1 -2282.6701 -94.09401 62.831647 -2278.6175
|
|
200 0.02 0 0 1 -2281.4185 -94.092175 43.426664 -2278.6174
|
|
250 0.025 0 0 1 -2280.4165 -94.089084 27.892653 -2278.6174
|
|
300 0.03 0 0 1 -2279.8662 -94.084906 19.36049 -2278.6174
|
|
350 0.035 0 0 1 -2279.8238 -94.080244 18.702888 -2278.6174
|
|
400 0.04 0 0 1 -2280.1962 -94.076013 24.47725 -2278.6174
|
|
450 0.045 0 0 1 -2280.7898 -94.073181 33.678697 -2278.6175
|
|
500 0.05 0 0 1 -2281.3871 -94.072475 42.940446 -2278.6175
|
|
550 0.055 0 0 1 -2281.8215 -94.074138 49.675032 -2278.6175
|
|
600 0.06 0 0 1 -2282.0209 -94.077829 52.765336 -2278.6175
|
|
650 0.065 0 0 1 -2282.0136 -94.082703 52.652501 -2278.6175
|
|
700 0.07 0 0 1 -2281.8997 -94.087644 50.88749 -2278.6174
|
|
750 0.075 0 0 1 -2281.8013 -94.091583 49.361723 -2278.6174
|
|
800 0.08 0 0 1 -2281.8108 -94.093792 49.508108 -2278.6174
|
|
850 0.085 0 0 1 -2281.9558 -94.094064 51.756992 -2278.6174
|
|
900 0.09 0 0 1 -2282.1927 -94.092723 55.428834 -2278.6175
|
|
950 0.095 0 0 1 -2282.4277 -94.090469 59.072774 -2278.6175
|
|
1000 0.1 0 0 1 -2282.5578 -94.088121 61.090565 -2278.6175
|
|
Loop time of 4.4001 on 1 procs for 1000 steps with 500 atoms
|
|
|
|
Performance: 1.964 ns/day, 12.222 hours/ns, 227.268 timesteps/s
|
|
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 2.0815 | 2.0815 | 2.0815 | 0.0 | 47.31
|
|
Neigh | 0.011835 | 0.011835 | 0.011835 | 0.0 | 0.27
|
|
Comm | 0.033331 | 0.033331 | 0.033331 | 0.0 | 0.76
|
|
Output | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.01
|
|
Modify | 2.2677 | 2.2677 | 2.2677 | 0.0 | 51.54
|
|
Other | | 0.005309 | | | 0.12
|
|
|
|
Nlocal: 500 ave 500 max 500 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1956 ave 1956 max 1956 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 24088 ave 24088 max 24088 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 48176 ave 48176 max 48176 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 48176
|
|
Ave neighs/atom = 96.352
|
|
Neighbor list builds = 6
|
|
Dangerous builds = 0
|
|
|
|
Please see the log.cite file for references relevant to this simulation
|
|
|
|
Total wall time: 0:00:04
|