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lammps/examples/meam/log.meam.shear.21May08.linux.4
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LAMMPS (21 May 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)
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 = 5.32801 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 0.738111 on 4 procs for 100 steps with 1912 atoms
Pair time (%) = 0.680541 (92.2004)
Neigh time (%) = 0.00550801 (0.74623)
Comm time (%) = 0.039358 (5.33226)
Outpt time (%) = 0.00177252 (0.240143)
Other time (%) = 0.0109315 (1.48101)
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 = 5.38726 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 292.28828 -8178.2806 0 -8143.4589 2992.7013 19964.244
100 301.02661 -8174.1628 0 -8138.3 441.39614 19947.951
200 290.97251 -8175.7136 0 -8141.0487 -438.32628 19981.719
300 304.4239 -8173.5555 0 -8137.288 -2447.7976 20067.185
400 305.76192 -8168.2982 0 -8131.8713 -814.70984 20153.166
500 304.73368 -8164.7296 0 -8128.4252 -963.99012 20227.497
600 300.12426 -8157.4957 0 -8121.7405 39.926198 20299.368
700 301.07583 -8150.7214 0 -8114.8528 2178.1731 20419.159
800 297.37471 -8139.56 0 -8104.1323 4209.733 20518.203
900 304.4007 -8127.6685 0 -8091.4038 6132.0576 20631.103
1000 306.98916 -8112.2064 0 -8075.6333 8585.8087 20758.108
1100 303.05268 -8097.0258 0 -8060.9217 9885.1628 20871.68
1200 300.37461 -8081.159 0 -8045.3739 9988.7374 20999.907
1300 307.55251 -8065.2275 0 -8028.5873 10516.036 21126.912
1400 303.2639 -8051.2915 0 -8015.1623 11668.072 21235.599
1500 300 -8039.6298 0 -8003.8893 12498.158 21361.383
1600 300 -8032.3339 0 -7996.5935 13558.655 21487.167
1700 300 -8021.6093 0 -7985.8689 13720.955 21608.067
1800 300 -8013.5338 0 -7977.7933 10671.999 21727.745
1900 300 -8014.5802 0 -7978.8398 6968.6003 21849.865
2000 300 -8026.6569 0 -7990.9165 3269.3318 21974.428
2100 300 -8033.1 0 -7997.3596 1537.5367 22102.655
2200 307.34939 -8028.6438 0 -7992.0278 3817.2972 22222.333
2300 300 -8027.8628 0 -7992.1223 3499.1613 22348.117
2400 300 -8035.3356 0 -7999.5951 2942.2954 22465.353
2500 303.62876 -8038.272 0 -8002.0993 1597.5261 22581.367
2600 300 -8036.5107 0 -8000.7702 2079.386 22714.478
2700 303.53313 -8037.4306 0 -8001.2693 1401.19 22832.935
2800 300 -8036.0227 0 -8000.2823 686.67133 22953.834
2900 300 -8033.2512 0 -7997.5108 76.040969 23067.406
3000 300 -8032.7731 0 -7997.0327 -170.54788 23202.96
Loop time of 23.4772 on 4 procs for 3000 steps with 1912 atoms
Pair time (%) = 21.6076 (92.0366)
Neigh time (%) = 0.240626 (1.02493)
Comm time (%) = 1.2278 (5.22976)
Outpt time (%) = 0.10237 (0.436041)
Other time (%) = 0.298776 (1.27262)
Nlocal: 478 ave 516 max 442 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost: 787.25 ave 825 max 752 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Neighs: 5769.5 ave 6126 max 5446 min
Histogram: 1 0 0 1 0 1 0 0 0 1
FullNghs: 11539 ave 12266 max 10876 min
Histogram: 1 0 0 1 0 1 0 0 0 1
Total # of neighbors = 46156
Ave neighs/atom = 24.1402
Neighbor list builds = 222
Dangerous builds = 0
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