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lammps/examples/meam/log.meam.shear.1Feb14.linux.4
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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 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:439)
timestep 0.001
run 100
Memory usage per processor = 5.96074 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300 -8232.7767 0 -8179.1466 1386.6643 19547.02
25 221.59546 -8187.6813 0 -8148.0673 9100.4509 19547.02
50 300 -8150.0685 0 -8096.4384 10317.407 19685.743
75 307.76021 -8164.6669 0 -8109.6496 6289.7138 19757.814
100 300 -8176.5141 0 -8122.884 4162.2559 19873.327
Loop time of 0.443615 on 4 procs for 100 steps with 1912 atoms
Pair time (%) = 0.425855 (95.9965)
Neigh time (%) = 0.00376439 (0.848572)
Comm time (%) = 0.0119869 (2.7021)
Outpt time (%) = 0.000107288 (0.024185)
Other time (%) = 0.00190133 (0.428599)
Nlocal: 478 ave 492 max 465 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost: 809 ave 822 max 795 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Neighs: 5916 ave 6133 max 5658 min
Histogram: 1 0 0 1 0 0 0 0 1 1
FullNghs: 11832 ave 12277 max 11299 min
Histogram: 1 0 0 1 0 0 0 0 1 1
Total # of neighbors = 47328
Ave neighs/atom = 24.7531
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 500 dump.meam.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 = 6.00501 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 295.42794 -8176.5141 0 -8141.3183 3169.3113 19886.93
100 292.02876 -8176.5475 0 -8141.7567 -826.45881 19918.758
200 306.10676 -8176.7837 0 -8140.3158 -1371.1065 19948.794
300 300 -8172.6378 0 -8136.8974 -1736.2602 20086.712
400 306.48529 -8168.4581 0 -8131.9451 -957.8783 20111.985
500 309.89005 -8166.3097 0 -8129.391 -1024.7828 20200.517
600 302.35862 -8157.8008 0 -8121.7794 540.69714 20316.092
700 292.46062 -8149.9463 0 -8115.1041 1709.248 20448.424
800 306.03297 -8139.326 0 -8102.8669 4197.3195 20522.955
900 302.01714 -8127.2712 0 -8091.2905 6337.0018 20634.106
1000 300 -8112.4155 0 -8076.675 7383.2425 20759.915
1100 303.06207 -8097.0321 0 -8060.9268 7921.3462 20879.616
1200 300.99295 -8079.4118 0 -8043.5531 10534.001 20995.654
1300 300 -8065.6269 0 -8029.8865 10683.83 21125.127
1400 300 -8050.6108 0 -8014.8704 9586.4735 21255.821
1500 300 -8041.9686 0 -8006.2281 9655.7424 21365.751
1600 308.48003 -8031.9005 0 -7995.1498 10878.449 21496.446
1700 300 -8018.8868 0 -7983.1463 11313.466 21610.04
1800 300 -8011.819 0 -7976.0786 11545.414 21730.963
1900 300 -8008.9295 0 -7973.1891 9195.9922 21861.658
2000 300 -8013.4803 0 -7977.7399 5835.8211 21977.695
2100 300 -8024.1289 0 -7988.3885 1247.1291 22107.168
2200 300 -8035.3879 0 -7999.6475 755.15155 22219.541
2300 300 -8039.784 0 -8004.0436 990.04968 22355.121
2400 300 -8044.0207 0 -8008.2803 -798.93073 22469.937
2500 300 -8045.7015 0 -8009.9611 -2282.7 22588.417
2600 309.16599 -8043.0604 0 -8006.228 -1333.726 22713.005
2700 297.78976 -8035.0476 0 -7999.5705 -1819.5883 22842.478
2800 306.30156 -8029.889 0 -7993.3979 -155.02495 22962.179
2900 300 -8028.0102 0 -7992.2698 731.08083 23083.102
3000 300 -8025.8905 0 -7990.15 2169.2725 23200.361
Loop time of 13.8878 on 4 procs for 3000 steps with 1912 atoms
Pair time (%) = 13.3534 (96.1521)
Neigh time (%) = 0.160926 (1.15876)
Comm time (%) = 0.316833 (2.28138)
Outpt time (%) = 0.000683129 (0.00491891)
Other time (%) = 0.0559426 (0.402818)
Nlocal: 478 ave 511 max 445 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 787.5 ave 833 max 753 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Neighs: 5805 ave 6124 max 5486 min
Histogram: 1 1 0 0 0 0 0 0 1 1
FullNghs: 11610 ave 12225 max 11027 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Total # of neighbors = 46440
Ave neighs/atom = 24.2887
Neighbor list builds = 222
Dangerous builds = 0
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