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lammps/examples/meam/log.meam.shear.1Feb14.linux.1
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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)
1 by 1 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 = 6.77654 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300 -8232.7767 0 -8179.1466 1386.6643 19547.02
25 222.78953 -8188.1215 0 -8148.2941 9095.9008 19547.02
50 300 -8149.7654 0 -8096.1353 10633.141 19684.382
75 304.80657 -8163.4557 0 -8108.9665 7045.457 19759.745
100 300 -8173.6884 0 -8120.0584 5952.521 19886.589
Loop time of 1.5888 on 1 procs for 100 steps with 1912 atoms
Pair time (%) = 1.56768 (98.671)
Neigh time (%) = 0.0145421 (0.915289)
Comm time (%) = 0.0015583 (0.0980806)
Outpt time (%) = 6.31809e-05 (0.00397665)
Other time (%) = 0.00495219 (0.311694)
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 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 = 6.95312 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300.50853 -8173.6884 0 -8137.8874 4992.9811 19894.297
100 292.0799 -8177.7235 0 -8142.9266 2566.6872 19871.516
200 306.71233 -8177.1504 0 -8140.6103 872.78764 20047.2
300 295.7806 -8172.9505 0 -8137.7127 -1053.769 20091.657
400 309.18439 -8169.6374 0 -8132.8028 -1784.5443 20122.178
500 304.51122 -8163.9147 0 -8127.6369 -160.26993 20183.44
600 300 -8158.55 0 -8122.8096 1555.2344 20279.887
700 304.32794 -8149.4746 0 -8113.2185 3700.5984 20430.504
800 304.79621 -8138.8368 0 -8102.5249 3721.6015 20510.74
900 303.87706 -8128.16 0 -8091.9576 4387.1435 20638.992
1000 300 -8113.4908 0 -8077.7503 6186.7017 20755.029
1100 306.13485 -8097.1731 0 -8060.7018 8904.6623 20879.616
1200 309.15674 -8081.8589 0 -8045.0276 10523.683 20996.875
1300 304.48415 -8064.5597 0 -8028.2851 10063.026 21126.348
1400 300 -8046.7606 0 -8011.0202 10972.46 21238.721
1500 300 -8041.3545 0 -8005.614 11939.553 21374.301
1600 309.60382 -8035.2271 0 -7998.3425 11340.231 21530.1
1700 300 -8029.1688 0 -7993.4284 11298.984 21635.492
1800 300 -8034.2178 0 -7998.4773 9635.8998 21737.07
1900 299.69156 -8037.3123 0 -8001.6086 6094.2811 21857.993
2000 308.23519 -8030.0074 0 -7993.2859 3176.5086 21983.182
2100 300 -8031.5977 0 -7995.8573 1352.4566 22112.054
2200 300 -8039.3918 0 -8003.6514 2078.9229 22231.755
2300 305.77226 -8038.7518 0 -8002.3237 3408.6101 22345.35
2400 300 -8034.7719 0 -7999.0314 5324.2456 22468.716
2500 300 -8034.9187 0 -7999.1782 7770.9385 22588.417
2600 300 -8034.3037 0 -7998.5633 10402.367 22709.34
2700 304.22676 -8032.9652 0 -7996.7213 11603.947 22840.035
2800 306.55646 -8032.2292 0 -7995.7077 10585.627 22959.736
2900 304.12756 -8031.7372 0 -7995.505 7574.3331 23087.988
3000 301.87833 -8033.9958 0 -7998.0316 4111.4578 23197.918
Loop time of 50.7057 on 1 procs for 3000 steps with 1912 atoms
Pair time (%) = 49.8856 (98.3827)
Neigh time (%) = 0.619792 (1.22233)
Comm time (%) = 0.0500011 (0.0986104)
Outpt time (%) = 0.00052166 (0.0010288)
Other time (%) = 0.14977 (0.295371)
Nlocal: 1912 ave 1912 max 1912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1657 ave 1657 max 1657 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 23337 ave 23337 max 23337 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 46674 ave 46674 max 46674 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 46674
Ave neighs/atom = 24.4111
Neighbor list builds = 219
Dangerous builds = 0
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