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lammps/examples/meam/log.meam.shear.9Jan12.linux.4
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LAMMPS (10 Jan 2012)
# 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 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
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442)
timestep 0.001
run 100
Memory usage per processor = 5.96949 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 0.400293 on 4 procs for 100 steps with 1912 atoms
Pair time (%) = 0.387236 (96.7382)
Neigh time (%) = 0.00367391 (0.917806)
Comm time (%) = 0.00746405 (1.86465)
Outpt time (%) = 9.32813e-05 (0.0233033)
Other time (%) = 0.00182539 (0.456014)
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
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442)
reset_timestep 0
run 3000
Memory usage per processor = 6.01016 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 13558.654 21487.167
1700 300 -8021.6093 0 -7985.8689 13720.956 21608.067
1800 300 -8013.5338 0 -7977.7933 10671.997 21727.745
1900 300 -8014.5801 0 -7978.8396 6968.6386 21849.865
2000 300 -8026.6571 0 -7990.9167 3269.4443 21974.428
2100 300 -8033.1013 0 -7997.3609 1537.4207 22102.655
2200 307.36281 -8028.6497 0 -7992.0321 3817.5435 22222.333
2300 300 -8027.913 0 -7992.1726 3488.2549 22348.117
2400 300 -8035.0837 0 -7999.3433 2982.0314 22465.353
2500 304.59101 -8038.8331 0 -8002.5457 1690.5828 22581.367
2600 300 -8038.555 0 -8002.8146 1526.8827 22699.824
2700 300 -8040.1447 0 -8004.4043 736.6537 22824.387
2800 308.16594 -8041.4384 0 -8004.7252 -602.64831 22948.95
2900 300 -8038.5929 0 -8002.8524 -884.13202 23067.406
3000 300 -8037.9149 0 -8002.1744 -1850.8904 23201.739
Loop time of 13.031 on 4 procs for 3000 steps with 1912 atoms
Pair time (%) = 12.489 (95.8408)
Neigh time (%) = 0.16103 (1.23574)
Comm time (%) = 0.275773 (2.11628)
Outpt time (%) = 0.049704 (0.381428)
Other time (%) = 0.0554834 (0.425779)
Nlocal: 478 ave 511 max 445 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 789 ave 828 max 753 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Neighs: 5745.75 ave 6118 max 5418 min
Histogram: 1 1 0 0 0 0 0 1 0 1
FullNghs: 11491.5 ave 12238 max 10833 min
Histogram: 1 1 0 0 0 0 1 0 0 1
Total # of neighbors = 45966
Ave neighs/atom = 24.0408
Neighbor list builds = 222
Dangerous builds = 0
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