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lammps/examples/meam/log.meam.shear.22Jan08.linux.1
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LAMMPS (22 Jan 2008)
# 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)
1 by 1 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 = 6.09291 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300 -8232.7767 0 -8179.1466 1387.2089 19539.346
25 222.78953 -8188.1215 0 -8148.2941 9099.4735 19539.346
50 300 -8149.7654 0 -8096.1353 10637.302 19676.681
75 304.80657 -8163.4557 0 -8108.9665 7048.2094 19752.029
100 300 -8173.6884 0 -8120.0584 5954.839 19878.848
Loop time of 2.46093 on 1 procs for 100 steps with 1912 atoms
Pair time (%) = 2.42762 (98.6468)
Neigh time (%) = 0.0215614 (0.87615)
Comm time (%) = 0.00257206 (0.104516)
Outpt time (%) = 0.000188828 (0.00767303)
Other time (%) = 0.00897908 (0.364866)
Nlocal: 1912 ave 1912 max 1912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1672 ave 1672 max 1672 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 23806 ave 23806 max 23806 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 47612 ave 47612 max 47612 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 47612
Ave neighs/atom = 24.9017
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 = 6.34243 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300.50853 -8173.6884 0 -8137.8874 4994.9251 19886.554
100 292.43462 -8178.5214 0 -8143.6823 2595.8245 19846.142
200 302.79029 -8177.5966 0 -8141.5238 928.09995 20038.569
300 291.68573 -8173.4974 0 -8138.7474 -1202.8487 20113.221
400 300 -8170.0629 0 -8134.3225 -1617.1537 20115.738
500 308.49792 -8164.7324 0 -8127.9796 -346.62656 20250.005
600 308.95879 -8159.1257 0 -8122.3179 1160.1349 20280.432
700 303.02599 -8150.2418 0 -8114.1409 2807.9227 20434.583
800 305.36804 -8140.8077 0 -8104.4278 3218.2338 20500.434
900 305.593 -8128.943 0 -8092.5363 3121.7248 20628.661
1000 308.39114 -8113.6413 0 -8076.9012 5180.0491 20758.108
1100 304.62199 -8096.7999 0 -8060.5088 8173.3445 20874.123
1200 293.41155 -8082.676 0 -8047.7205 9884.2082 20987.695
1300 303.32764 -8066.7733 0 -8030.6364 10196.38 21108.594
1400 304.17524 -8049.5115 0 -8013.2736 11518.936 21249.033
1500 300 -8038.1747 0 -8002.4343 12554.565 21361.383
1600 304.95664 -8030.581 0 -7994.25 12166.265 21483.504
1700 302.82085 -8019.1918 0 -7983.1153 11726.892 21604.403
1800 300 -8010.2023 0 -7974.4619 11039.364 21737.514
1900 309.75521 -7999.8484 0 -7962.9457 10360.853 21859.635
2000 304.01114 -7995.6108 0 -7959.3925 11104.967 21974.428
2100 300 -7998.317 0 -7962.5766 9661.15 22094.106
2200 300 -8008.5986 0 -7972.8581 7070.9315 22225.996
2300 300 -8012.1558 0 -7976.4153 6974.7608 22346.896
2400 309.62904 -8011.7107 0 -7974.8232 9446.6153 22470.237
2500 295.33175 -8007.0125 0 -7971.8282 10709.603 22576.482
2600 300 -8012.3194 0 -7976.579 9761.1868 22698.603
2700 300.71244 -8007.8295 0 -7972.0042 12262.62 22821.944
2800 306.97204 -8005.1205 0 -7968.5494 12418.816 22950.171
2900 300 -8004.8006 0 -7969.0601 10851.969 23074.734
3000 300 -8004.2168 0 -7968.4764 10301.261 23202.96
Loop time of 78.1421 on 1 procs for 3000 steps with 1912 atoms
Pair time (%) = 76.7955 (98.2767)
Neigh time (%) = 0.911251 (1.16615)
Comm time (%) = 0.0806024 (0.103148)
Outpt time (%) = 0.0821629 (0.105145)
Other time (%) = 0.272587 (0.348835)
Nlocal: 1912 ave 1912 max 1912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1661 ave 1661 max 1661 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 23451 ave 23451 max 23451 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 46902 ave 46902 max 46902 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 46902
Ave neighs/atom = 24.5303
Neighbor list builds = 216
Dangerous builds = 0
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