forked from lijiext/lammps
164 lines
6.1 KiB
Groff
164 lines
6.1 KiB
Groff
LAMMPS (12 Feb 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 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
|
|
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 lower atom 2
|
|
264 settings made
|
|
set upper atom 3
|
|
264 settings made
|
|
|
|
# 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 1.77507 on 4 procs for 100 steps with 1912 atoms
|
|
|
|
Pair time (%) = 1.7326 (97.6074)
|
|
Neigh time (%) = 0.00833803 (0.469729)
|
|
Comm time (%) = 0.0229964 (1.29552)
|
|
Outpt time (%) = 0.000789106 (0.0444549)
|
|
Other time (%) = 0.0103461 (0.582853)
|
|
|
|
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 10 dump.meam.shear
|
|
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 57.0237 on 4 procs for 3000 steps with 1912 atoms
|
|
|
|
Pair time (%) = 54.0924 (94.8594)
|
|
Neigh time (%) = 0.376733 (0.660661)
|
|
Comm time (%) = 0.885298 (1.55251)
|
|
Outpt time (%) = 1.00536 (1.76305)
|
|
Other time (%) = 0.663957 (1.16435)
|
|
|
|
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
|