forked from lijiext/lammps
169 lines
6.4 KiB
Groff
169 lines
6.4 KiB
Groff
LAMMPS (1 Feb 2014)
|
|
# 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 eam
|
|
pair_coeff * * Ni_u3.eam
|
|
|
|
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:439)
|
|
|
|
timestep 0.001
|
|
run 100
|
|
Memory usage per processor = 2.27477 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press Volume
|
|
0 300 -8317.4367 0 -8263.8067 -7100.7667 19547.02
|
|
25 219.81848 -8272.1577 0 -8232.8615 5206.8057 19547.02
|
|
50 300 -8238.3413 0 -8184.7112 13308.809 19688.933
|
|
75 294.78636 -8232.2217 0 -8179.5237 13192.782 19748.176
|
|
100 300 -8248.1223 0 -8194.4923 7352.0246 19816.321
|
|
Loop time of 0.06813 on 4 procs for 100 steps with 1912 atoms
|
|
|
|
Pair time (%) = 0.0606876 (89.0762)
|
|
Neigh time (%) = 0.00226843 (3.32957)
|
|
Comm time (%) = 0.00331974 (4.87265)
|
|
Outpt time (%) = 7.83205e-05 (0.114957)
|
|
Other time (%) = 0.00177592 (2.60666)
|
|
|
|
Nlocal: 478 ave 490 max 466 min
|
|
Histogram: 1 0 1 0 0 0 0 1 0 1
|
|
Nghost: 1036.25 ave 1046 max 1027 min
|
|
Histogram: 1 1 0 0 0 0 0 1 0 1
|
|
Neighs: 11488 ave 11948 max 11157 min
|
|
Histogram: 1 0 1 0 1 0 0 0 0 1
|
|
|
|
Total # of neighbors = 45952
|
|
Ave neighs/atom = 24.0335
|
|
Neighbor list builds = 4
|
|
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.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:439)
|
|
|
|
reset_timestep 0
|
|
run 3000
|
|
Memory usage per processor = 2.27477 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press Volume
|
|
0 302.4034 -8248.1223 0 -8212.0956 6393.6774 19845.81
|
|
100 291.62219 -8259.5645 0 -8224.8222 -1305.829 19874.353
|
|
200 293.37436 -8257.0158 0 -8222.0647 -803.21007 19965.105
|
|
300 305.94964 -8252.9337 0 -8216.4845 -1338.206 20062.042
|
|
400 309.97419 -8247.5911 0 -8210.6624 -1064.8166 20094.42
|
|
500 301.9509 -8239.3761 0 -8203.4033 794.43498 20172.617
|
|
600 302.22577 -8230.7201 0 -8194.7145 3984.6172 20265.23
|
|
700 296.33661 -8221.2208 0 -8185.9168 5407.761 20394.703
|
|
800 291.23709 -8207.8855 0 -8173.1891 10664.616 20510.74
|
|
900 297.90023 -8196.1342 0 -8160.6439 13966.21 20646.32
|
|
1000 301.54908 -8182.0178 0 -8146.0928 17938.624 20752.586
|
|
1100 309.01306 -8164.9485 0 -8128.1343 22821.748 20889.388
|
|
1200 301.9299 -8153.5108 0 -8117.5405 25613.387 21000.539
|
|
1300 300 -8143.4144 0 -8107.674 26662.495 21122.684
|
|
1400 300 -8136.3101 0 -8100.5697 26322.787 21254.6
|
|
1500 300 -8132.5702 0 -8096.8297 23577.661 21379.187
|
|
1600 300 -8129.9485 0 -8094.2081 20683.092 21497.667
|
|
1700 300 -8131.6622 0 -8095.9218 15384.841 21617.369
|
|
1800 300 -8149.3274 0 -8113.587 9702.6228 21738.292
|
|
1900 300 -8156.1594 0 -8120.419 9896.6056 21861.658
|
|
2000 300 -8162.0579 0 -8126.3174 8370.0255 21987.467
|
|
2100 300 -8164.32 0 -8128.5796 5207.4966 22105.947
|
|
2200 309.50383 -8171.5055 0 -8134.6328 263.16699 22234.198
|
|
2300 300 -8173.946 0 -8138.2056 -2861.1575 22346.571
|
|
2400 300 -8184.1165 0 -8148.3761 -6684.5831 22471.159
|
|
2500 308.09598 -8186.7631 0 -8150.0582 -8719.8136 22598.189
|
|
2600 293.95252 -8179.2012 0 -8144.1813 -8299.1668 22720.333
|
|
2700 300 -8173.1769 0 -8137.4365 -8570.4623 22831.485
|
|
2800 307.83907 -8172.8218 0 -8136.1475 -10364.571 22959.736
|
|
2900 299.48361 -8169.4289 0 -8133.75 -8567.3623 23079.438
|
|
3000 300 -8167.764 0 -8132.0236 -11479.844 23206.468
|
|
Loop time of 2.11249 on 4 procs for 3000 steps with 1912 atoms
|
|
|
|
Pair time (%) = 1.79807 (85.1163)
|
|
Neigh time (%) = 0.123332 (5.83823)
|
|
Comm time (%) = 0.135713 (6.4243)
|
|
Outpt time (%) = 0.000717998 (0.0339883)
|
|
Other time (%) = 0.0546538 (2.58718)
|
|
|
|
Nlocal: 478 ave 510 max 443 min
|
|
Histogram: 1 1 0 0 0 0 0 0 0 2
|
|
Nghost: 1018.25 ave 1064 max 972 min
|
|
Histogram: 2 0 0 0 0 0 0 0 0 2
|
|
Neighs: 11225.8 ave 12344 max 10134 min
|
|
Histogram: 1 0 1 0 0 0 1 0 0 1
|
|
|
|
Total # of neighbors = 44903
|
|
Ave neighs/atom = 23.4848
|
|
Neighbor list builds = 226
|
|
Dangerous builds = 0
|