LAMMPS (15 Feb 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 eam
pair_coeff * * Ni_u3.eam
Reading potential file Ni_u3.eam 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:445)
timestep 0.001
run 100
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 5 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.1
ghost atom cutoff = 5.1
binsize = 2.55 -> bins = 23 14 4
Memory usage per processor = 2.78742 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 0.0741301 on 4 procs for 100 steps with 1912 atoms
Performance: 116.552 ns/day, 0.206 hours/ns, 1348.979 timesteps/s
98.8% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.065906 | 0.066814 | 0.068289 | 0.3 | 90.13
Neigh | 0.0022991 | 0.0023468 | 0.002413 | 0.1 | 3.17
Comm | 0.0016782 | 0.0031904 | 0.0041595 | 1.7 | 4.30
Output | 0.00010109 | 0.00011116 | 0.00013566 | 0.1 | 0.15
Modify | 0.0009551 | 0.00096709 | 0.00098085 | 0.0 | 1.30
Other | | 0.0007005 | | | 0.95
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:445)
reset_timestep 0
run 3000
Memory usage per processor = 2.78742 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 2.29026 on 4 procs for 3000 steps with 1912 atoms
Performance: 113.175 ns/day, 0.212 hours/ns, 1309.896 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 | 1.9595 | 2.0004 | 2.0443 | 2.1 | 87.34
Neigh | 0.12535 | 0.13213 | 0.1389 | 1.4 | 5.77
Comm | 0.055656 | 0.10778 | 0.15512 | 10.7 | 4.71
Output | 0.00081396 | 0.0008868 | 0.0010929 | 0.4 | 0.04
Modify | 0.028605 | 0.029578 | 0.03042 | 0.4 | 1.29
Other | | 0.01951 | | | 0.85
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
Total wall time: 0:00:02