forked from lijiext/lammps
197 lines
7.8 KiB
Groff
197 lines
7.8 KiB
Groff
LAMMPS (5 Oct 2016)
|
|
# 3d metal shear simulation
|
|
|
|
units metal
|
|
boundary s s p
|
|
|
|
atom_style atomic
|
|
lattice fcc 3.52
|
|
Lattice spacing in x,y,z = 3.52 3.52 3.52
|
|
region box block 0 16.0 0 10.0 0 2.828427
|
|
create_box 3 box
|
|
Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
|
|
2 by 2 by 1 MPI processor grid
|
|
|
|
lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
|
|
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
|
|
create_atoms 1 box
|
|
Created 1912 atoms
|
|
|
|
pair_style meam
|
|
pair_coeff * * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4
|
|
Reading potential file library.meam with DATE: 2012-06-29
|
|
Reading potential file Ni.meam with DATE: 2007-06-11
|
|
|
|
neighbor 0.3 bin
|
|
neigh_modify delay 5
|
|
|
|
region lower block INF INF INF 0.9 INF INF
|
|
region upper block INF INF 6.1 INF INF INF
|
|
group lower region lower
|
|
264 atoms in group lower
|
|
group upper region upper
|
|
264 atoms in group upper
|
|
group boundary union lower upper
|
|
528 atoms in group boundary
|
|
group mobile subtract all boundary
|
|
1384 atoms in group mobile
|
|
|
|
set group lower type 2
|
|
264 settings made for type
|
|
set group upper type 3
|
|
264 settings made for type
|
|
|
|
# void
|
|
|
|
#region void cylinder z 8 5 2.5 INF INF
|
|
#delete_atoms region void
|
|
|
|
# temp controllers
|
|
|
|
compute new3d mobile temp
|
|
compute new2d mobile temp/partial 0 1 1
|
|
|
|
# equilibrate
|
|
|
|
velocity mobile create 300.0 5812775 temp new3d
|
|
fix 1 all nve
|
|
fix 2 boundary setforce 0.0 0.0 0.0
|
|
|
|
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
|
|
fix_modify 3 temp new3d
|
|
|
|
thermo 25
|
|
thermo_modify temp new3d
|
|
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
|
|
|
|
timestep 0.001
|
|
run 100
|
|
Neighbor list info ...
|
|
2 neighbor list requests
|
|
update every 1 steps, delay 5 steps, check yes
|
|
max neighbors/atom: 2000, page size: 100000
|
|
master list distance cutoff = 4.3
|
|
ghost atom cutoff = 4.3
|
|
binsize = 2.15 -> bins = 27 17 5
|
|
Memory usage per processor = 7.74146 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press Volume
|
|
0 300 -8232.7767 0 -8179.1466 1386.6643 19547.02
|
|
25 221.59546 -8187.6813 0 -8148.0673 9100.4509 19547.02
|
|
50 300 -8150.0685 0 -8096.4384 10317.407 19685.743
|
|
75 307.76021 -8164.6669 0 -8109.6496 6289.7138 19757.814
|
|
100 300 -8176.5141 0 -8122.884 4162.2559 19873.327
|
|
Loop time of 0.469502 on 4 procs for 100 steps with 1912 atoms
|
|
|
|
Performance: 18.402 ns/day, 1.304 hours/ns, 212.992 timesteps/s
|
|
99.7% CPU use with 4 MPI tasks x no OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.44052 | 0.45213 | 0.45813 | 1.0 | 96.30
|
|
Neigh | 0.0036478 | 0.0037832 | 0.003854 | 0.1 | 0.81
|
|
Comm | 0.0055377 | 0.011533 | 0.02316 | 6.5 | 2.46
|
|
Output | 9.0837e-05 | 9.8228e-05 | 0.00011325 | 0.1 | 0.02
|
|
Modify | 0.00098062 | 0.0010158 | 0.0010564 | 0.1 | 0.22
|
|
Other | | 0.0009408 | | | 0.20
|
|
|
|
Nlocal: 478 ave 492 max 465 min
|
|
Histogram: 2 0 0 0 0 0 0 0 1 1
|
|
Nghost: 809 ave 822 max 795 min
|
|
Histogram: 1 1 0 0 0 0 0 0 0 2
|
|
Neighs: 5916 ave 6133 max 5658 min
|
|
Histogram: 1 0 0 1 0 0 0 0 1 1
|
|
FullNghs: 11832 ave 12277 max 11299 min
|
|
Histogram: 1 0 0 1 0 0 0 0 1 1
|
|
|
|
Total # of neighbors = 47328
|
|
Ave neighs/atom = 24.7531
|
|
Neighbor list builds = 5
|
|
Dangerous builds = 0
|
|
|
|
# shear
|
|
|
|
velocity upper set 1.0 0 0
|
|
velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
|
|
|
|
unfix 3
|
|
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
|
|
fix_modify 3 temp new2d
|
|
|
|
#dump 1 all atom 500 dump.meam.shear
|
|
|
|
#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
|
|
#dump_modify 2 pad 4
|
|
|
|
#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
|
|
#dump_modify 3 pad 4
|
|
|
|
thermo 100
|
|
thermo_modify temp new2d
|
|
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
|
|
|
|
reset_timestep 0
|
|
run 3000
|
|
Memory usage per processor = 7.78572 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press Volume
|
|
0 295.32113 -8176.5141 0 -8141.3183 3169.3113 19886.93
|
|
100 292.00251 -8176.5358 0 -8141.7356 -825.04802 19918.765
|
|
200 306.11682 -8176.7719 0 -8140.2895 -1370.6886 19948.877
|
|
300 300 -8172.6262 0 -8136.8729 -1735.9765 20085.714
|
|
400 306.88489 -8168.435 0 -8131.8611 -933.02058 20117.012
|
|
500 308.99003 -8166.2906 0 -8129.4658 -1049.3138 20198.256
|
|
600 304.23435 -8158.0946 0 -8121.8366 583.93595 20328.848
|
|
700 296.44479 -8149.7914 0 -8114.4618 1985.4155 20421.046
|
|
800 307.75738 -8139.1649 0 -8102.487 4319.078 20513.183
|
|
900 304.61422 -8126.9246 0 -8090.6214 6654.0963 20640.213
|
|
1000 300 -8113.8464 0 -8078.0931 7760.1242 20768.465
|
|
1100 300.17874 -8097.7469 0 -8061.9722 8438.1263 20874.731
|
|
1200 306.01444 -8083.3367 0 -8046.8665 10835.585 20994.432
|
|
1300 300 -8067.022 0 -8031.2686 11216.067 21126.348
|
|
1400 300 -8053.223 0 -8017.4697 10570.21 21253.378
|
|
1500 300 -8043.4848 0 -8007.7314 11360.829 21375.523
|
|
1600 300 -8034.6216 0 -7998.8683 11371.642 21498.889
|
|
1700 300 -8028.6774 0 -7992.924 9595.8772 21613.705
|
|
1800 300 -8033.0808 0 -7997.3274 8767.6261 21743.178
|
|
1900 303.30302 -8035.1958 0 -7999.0488 8059.5152 21859.215
|
|
2000 300 -8025.0857 0 -7989.3323 9308.9938 21980.138
|
|
2100 300 -8041.5796 0 -8005.8263 6656.0066 22108.39
|
|
2200 300 -8039.6315 0 -8003.8781 7532.9687 22226.87
|
|
2300 300 -8053.203 0 -8017.4497 8466.9094 22356.343
|
|
2400 300 -8050.9154 0 -8015.162 11784.136 22467.494
|
|
2500 300 -8037.6394 0 -8001.886 16464.786 22588.417
|
|
2600 300 -8030.9221 0 -7995.1688 16807.326 22719.112
|
|
2700 300 -8025.2102 0 -7989.4569 13729.61 22837.592
|
|
2800 300 -8014.5312 0 -7978.7779 6784.6283 22953.629
|
|
2900 300 -8007.4768 0 -7971.7234 1362.3131 23084.324
|
|
3000 300 -7994.5614 0 -7958.808 -1726.5273 23194.254
|
|
Loop time of 14.8108 on 4 procs for 3000 steps with 1912 atoms
|
|
|
|
Performance: 17.501 ns/day, 1.371 hours/ns, 202.555 timesteps/s
|
|
99.8% CPU use with 4 MPI tasks x no OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 14.05 | 14.237 | 14.332 | 2.9 | 96.12
|
|
Neigh | 0.1592 | 0.16414 | 0.1671 | 0.8 | 1.11
|
|
Comm | 0.26002 | 0.35589 | 0.54696 | 18.8 | 2.40
|
|
Output | 0.00061679 | 0.00065172 | 0.0007441 | 0.2 | 0.00
|
|
Modify | 0.02895 | 0.030174 | 0.03104 | 0.5 | 0.20
|
|
Other | | 0.02338 | | | 0.16
|
|
|
|
Nlocal: 478 ave 509 max 448 min
|
|
Histogram: 2 0 0 0 0 0 0 0 0 2
|
|
Nghost: 799.25 ave 844 max 756 min
|
|
Histogram: 1 1 0 0 0 0 0 1 0 1
|
|
Neighs: 5813.25 ave 6081 max 5602 min
|
|
Histogram: 2 0 0 0 0 0 1 0 0 1
|
|
FullNghs: 11626.5 ave 12151 max 11205 min
|
|
Histogram: 1 1 0 0 0 0 1 0 0 1
|
|
|
|
Total # of neighbors = 46506
|
|
Ave neighs/atom = 24.3232
|
|
Neighbor list builds = 225
|
|
Dangerous builds = 0
|
|
Total wall time: 0:00:15
|