lammps/examples/meam/log.5Oct16.meam.shear.icc.4

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