143 lines
5.9 KiB
Groff
143 lines
5.9 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 nickel 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 3.524
|
|
Lattice spacing in x,y,z = 3.524 3.524 3.524
|
|
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 (17.62 17.62 17.62)
|
|
1 by 2 by 2 MPI processor grid
|
|
create_atoms 1 box
|
|
Created 500 atoms
|
|
create_atoms CPU = 0.000750065 secs
|
|
|
|
# setting mass, mag. moments, and interactions for cobalt
|
|
|
|
mass 1 58.69
|
|
|
|
set group all spin/random 31 0.63
|
|
500 settings made for spin/random
|
|
#set group all spin 0.63 0.0 0.0 1.0
|
|
velocity all create 100 4928459 rot yes dist gaussian
|
|
|
|
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
|
|
pair_coeff * * eam/alloy Ni99.eam.alloy Ni
|
|
pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475
|
|
|
|
neighbor 0.1 bin
|
|
neigh_modify every 10 check yes delay 20
|
|
|
|
fix 1 all precession/spin cubic -0.0001 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 zeeman 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 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 v_tmag etotal
|
|
thermo 50
|
|
|
|
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
|
dump 1 all custom 50 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 1000
|
|
Neighbor list info ...
|
|
update every 10 steps, delay 20 steps, check yes
|
|
max neighbors/atom: 2000, page size: 100000
|
|
master list distance cutoff = 5.90375
|
|
ghost atom cutoff = 5.90375
|
|
binsize = 2.95187, 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) = 7.799 | 7.799 | 7.799 Mbytes
|
|
Step Time v_magnorm PotEng v_emag Temp v_tmag TotEng
|
|
0 0 0.028733803 -2224.7478 0.21626519 100.03408 -4301.853 -2218.2955
|
|
50 0.005 0.028732084 -2224.5289 0.19650376 96.640616 -4777.5312 -2218.2955
|
|
100 0.01 0.028730714 -2223.9652 0.053583455 87.900827 -16071.152 -2218.2955
|
|
150 0.015 0.028730068 -2223.1163 -0.19237362 74.739735 6053.4731 -2218.2955
|
|
200 0.02 0.028732658 -2222.1255 -0.5148243 59.37938 2354.2236 -2218.2955
|
|
250 0.025 0.028736824 -2221.1989 -0.89021871 45.013765 1456.8539 -2218.2955
|
|
300 0.03 0.028734673 -2220.5467 -1.3008412 34.902634 1054.9996 -2218.2955
|
|
350 0.035 0.028726346 -2220.3085 -1.7298348 31.209321 816.00699 -2218.2955
|
|
400 0.04 0.028721022 -2220.5048 -2.1583012 34.253626 652.5234 -2218.2955
|
|
450 0.045 0.028722238 -2221.0433 -2.5698412 42.602344 536.67287 -2218.2955
|
|
500 0.05 0.02872462 -2221.767 -2.9571093 53.822165 454.37668 -2218.2955
|
|
550 0.055 0.02872545 -2222.5141 -3.3223962 65.405129 395.00593 -2218.2955
|
|
600 0.06 0.02873171 -2223.1579 -3.6706939 75.385253 351.37664 -2218.2955
|
|
650 0.065 0.028744439 -2223.6223 -4.0063211 82.586428 319.12437 -2218.2954
|
|
700 0.07 0.028756808 -2223.8952 -4.3392538 86.816357 295.88017 -2218.2954
|
|
750 0.075 0.028765368 -2224.0172 -4.6838051 88.708218 279.91792 -2218.2954
|
|
800 0.08 0.028773583 -2224.0515 -5.0453234 89.24056 268.55561 -2218.2954
|
|
850 0.085 0.028781239 -2224.0574 -5.4146399 89.331407 258.50935 -2218.2954
|
|
900 0.09 0.028787568 -2224.0847 -5.7774277 89.755159 247.86416 -2218.2954
|
|
950 0.095 0.028794703 -2224.1722 -6.1254539 91.111184 237.12719 -2218.2954
|
|
1000 0.1 0.028801253 -2224.3313 -6.4562841 93.577969 227.97114 -2218.2954
|
|
Loop time of 2.49458 on 4 procs for 1000 steps with 500 atoms
|
|
|
|
Performance: 3.464 ns/day, 6.929 hours/ns, 400.868 timesteps/s
|
|
100.0% CPU use with 4 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.52895 | 0.53652 | 0.54117 | 0.6 | 21.51
|
|
Neigh | 0.003077 | 0.0032379 | 0.003371 | 0.2 | 0.13
|
|
Comm | 0.11315 | 0.1193 | 0.12956 | 1.8 | 4.78
|
|
Output | 0.0093312 | 0.0093816 | 0.0094745 | 0.1 | 0.38
|
|
Modify | 1.8206 | 1.8239 | 1.8254 | 0.1 | 73.11
|
|
Other | | 0.00229 | | | 0.09
|
|
|
|
Nlocal: 125 ave 138 max 115 min
|
|
Histogram: 1 0 0 2 0 0 0 0 0 1
|
|
Nghost: 1099 ave 1109 max 1086 min
|
|
Histogram: 1 0 0 0 0 0 2 0 0 1
|
|
Neighs: 4875 ave 5337 max 4528 min
|
|
Histogram: 1 0 0 2 0 0 0 0 0 1
|
|
FullNghs: 9750 ave 10764 max 8970 min
|
|
Histogram: 1 0 0 2 0 0 0 0 0 1
|
|
|
|
Total # of neighbors = 39000
|
|
Ave neighs/atom = 78
|
|
Neighbor list builds = 7
|
|
Dangerous builds = 0
|
|
|
|
|
|
Please see the log.cite file for references relevant to this simulation
|
|
|
|
Total wall time: 0:00:02
|