Homec4science
Diffusion lammps (lammm-master-deprecated) Browse

lammps/examples/meam/log.meam.shear.22Jun07.liberty.4
d680d34935falammm-master-deprecated

Last Change
Raw File

log.meam.shear.22Jun07.liberty.4
View Options

LAMMPS (22 June 2007)
# 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 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
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
timestep 0.001
run 100
Memory usage per processor = 5.05583 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300 -8232.7767 0 -8179.1466 1387.2089 19539.346
25 223.02513 -8188.2962 0 -8148.4267 8998.4716 19539.346
50 300 -8152.0635 0 -8098.4335 10060.658 19678.279
75 308.13652 -8164.4552 0 -8109.3706 6520.8872 19773.8
100 300 -8178.2806 0 -8124.6506 4001.6051 19951.128
Loop time of 1.74057 on 4 procs for 100 steps with 1912 atoms
Pair time (%) = 1.69932 (97.6299)
Neigh time (%) = 0.00826591 (0.474896)
Comm time (%) = 0.022138 (1.27188)
Outpt time (%) = 0.000750303 (0.0431067)
Other time (%) = 0.0100996 (0.580245)
Nlocal: 478 ave 486 max 469 min
Histogram: 1 0 1 0 0 0 0 0 1 1
Nghost: 809 ave 818 max 801 min
Histogram: 1 1 0 0 0 0 0 1 0 1
Neighs: 5932.75 ave 6076 max 5807 min
Histogram: 2 0 0 0 0 0 0 0 1 1
FullNghs: 11865.5 ave 12111 max 11653 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Total # of neighbors = 47462
Ave neighs/atom = 24.8232
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 100 dump.meam
thermo 100
thermo_modify temp new2d
reset_timestep 0
run 3000
Memory usage per processor = 5.10101 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 292.28828 -8178.2806 0 -8143.4589 2992.7013 19964.244
100 304.48468 -8173.0606 0 -8136.7859 425.54216 19949.638
200 292.7057 -8176.0355 0 -8141.1641 -420.37567 19967.921
300 300 -8174.2457 0 -8138.5052 -2225.0957 20035.454
400 301.8783 -8169.8228 0 -8133.8586 -954.54062 20072.806
500 297.3529 -8163.9704 0 -8128.5453 -636.90863 20224.627
600 300.21575 -8158.4937 0 -8122.7275 426.04354 20300.212
700 294.62668 -8149.3419 0 -8114.2416 2914.3315 20397.69
800 297.68293 -8140.221 0 -8104.7566 4382.9813 20500.434
900 307.34872 -8129.6288 0 -8093.0129 6273.2975 20626.218
1000 299.54856 -8114.9745 0 -8079.2878 9036.1509 20758.108
1100 298.61047 -8098.7531 0 -8063.1782 10485.79 20872.901
1200 293.03092 -8082.1069 0 -8047.1967 11405.523 21004.792
1300 307.76805 -8065.4274 0 -8028.7615 11979.925 21120.806
1400 300 -8051.592 0 -8015.8516 12466.399 21238.042
1500 308.53314 -8037.7116 0 -8000.9546 15186.116 21363.826
1600 300 -8031.857 0 -7996.1166 16229.579 21487.167
1700 300 -8022.9424 0 -7987.202 18187.876 21605.624
1800 300 -8009.2389 0 -7973.4984 18721.834 21735.072
1900 300.26712 -7997.956 0 -7962.1837 18855.604 21848.644
2000 300 -7987.6035 0 -7951.8631 18711.312 21976.871
2100 300 -7996.1806 0 -7960.4401 16424.414 22100.212
2200 305.54436 -8006.7713 0 -7970.3703 13205.691 22211.342
2300 300 -8010.5965 0 -7974.8561 11455.319 22342.011
2400 300 -8012.9434 0 -7977.2029 12543.014 22469.016
2500 300 -8014.3999 0 -7978.6595 12003.377 22583.809
2600 296.98849 -8009.1337 0 -7973.7521 11080.253 22707.151
2700 300 -8002.4065 0 -7966.666 8890.8608 22836.599
2800 300 -8005.4907 0 -7969.7503 7724.8308 22956.277
2900 308.79197 -8003.0392 0 -7966.2514 8308.48 23072.291
3000 300 -8014.1797 0 -7978.4393 5468.9701 23199.297
Loop time of 54.7884 on 4 procs for 3000 steps with 1912 atoms
Pair time (%) = 53.2791 (97.2452)
Neigh time (%) = 0.365944 (0.667922)
Comm time (%) = 0.69469 (1.26795)
Outpt time (%) = 0.151946 (0.277333)
Other time (%) = 0.29672 (0.541574)
Nlocal: 478 ave 521 max 447 min
Histogram: 1 1 0 0 0 1 0 0 0 1
Nghost: 790.5 ave 838 max 745 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Neighs: 5842.25 ave 6343 max 5608 min
Histogram: 1 2 0 0 0 0 0 0 0 1
FullNghs: 11684.5 ave 12654 max 11231 min
Histogram: 1 2 0 0 0 0 0 0 0 1
Total # of neighbors = 46738
Ave neighs/atom = 24.4446
Neighbor list builds = 225
Dangerous builds = 0
c4science · Help