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lammps/examples/meam/log.15Feb16.meam.shear.icc.1
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LAMMPS (15 Feb 2016)
# 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
Reading potential file library.meam with DATE: 2012-06-29
Reading potential file Ni.meam with DATE: 2007-06-11
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:445)
timestep 0.001
run 100
Neighbor list info ...
2 neighbor list requests
update every 1 steps, delay 5 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.3
ghost atom cutoff = 4.3
binsize = 2.15 -> bins = 27 17 5
Memory usage per processor = 8.55725 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 1.81808 on 1 procs for 100 steps with 1912 atoms
Performance: 4.752 ns/day, 5.050 hours/ns, 55.003 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.7962 | 1.7962 | 1.7962 | 0.0 | 98.80
Neigh | 0.014991 | 0.014991 | 0.014991 | 0.0 | 0.82
Comm | 0.0016303 | 0.0016303 | 0.0016303 | 0.0 | 0.09
Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00
Modify | 0.0041728 | 0.0041728 | 0.0041728 | 0.0 | 0.23
Other | | 0.001022 | | | 0.06
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:445)
reset_timestep 0
run 3000
Memory usage per processor = 8.73384 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 6186.7018 20755.029
1100 306.13486 -8097.1731 0 -8060.7018 8904.6621 20879.616
1200 309.15669 -8081.8589 0 -8045.0276 10523.683 20996.875
1300 304.48415 -8064.5597 0 -8028.2851 10063.03 21126.348
1400 300 -8046.7607 0 -8011.0203 10972.459 21238.721
1500 300 -8041.3546 0 -8005.6142 11939.555 21374.301
1600 309.60207 -8035.2265 0 -7998.3422 11340.176 21530.099
1700 300 -8029.1685 0 -7993.4281 11298.745 21635.488
1800 300 -8034.2271 0 -7998.4867 9629.3065 21738.292
1900 307.84886 -8037.1066 0 -8000.4311 6166.9669 21857.993
2000 307.82172 -8029.9182 0 -7993.246 3178.6607 22013.016
2100 300 -8032.5982 0 -7996.8578 1354.4696 22107.168
2200 300 -8040.9505 0 -8005.2101 1872.6686 22231.755
2300 300 -8044.4439 0 -8008.7035 3214.7865 22355.121
2400 304.60017 -8038.5216 0 -8002.2331 5092.8026 22477.266
2500 308.48504 -8034.0394 0 -7997.2881 7280.4765 22596.967
2600 308.46083 -8037.9984 0 -8001.25 9860.0578 22717.89
2700 305.72597 -8038.4481 0 -8002.0255 10620.389 22837.592
2800 308.33801 -8043.0579 0 -8006.3241 8184.9538 22957.293
2900 300 -8042.671 0 -8006.9306 6691.6548 23085.545
3000 305.66039 -8041.7651 0 -8005.3503 3816.3815 23204.025
Loop time of 57.0164 on 1 procs for 3000 steps with 1912 atoms
Performance: 4.546 ns/day, 5.279 hours/ns, 52.616 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 56.168 | 56.168 | 56.168 | 0.0 | 98.51
Neigh | 0.64021 | 0.64021 | 0.64021 | 0.0 | 1.12
Comm | 0.051842 | 0.051842 | 0.051842 | 0.0 | 0.09
Output | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.00
Modify | 0.1245 | 0.1245 | 0.1245 | 0.0 | 0.22
Other | | 0.03095 | | | 0.05
Nlocal: 1912 ave 1912 max 1912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1662 ave 1662 max 1662 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 23535 ave 23535 max 23535 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 47070 ave 47070 max 47070 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 47070
Ave neighs/atom = 24.6182
Neighbor list builds = 223
Dangerous builds = 0
Total wall time: 0:00:58
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