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lammps/examples/shear/log.15Feb16.shear.g++.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 eam
pair_coeff * * Ni_u3.eam
Reading potential file Ni_u3.eam 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 ...
1 neighbor list requests
update every 1 steps, delay 5 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.1
ghost atom cutoff = 5.1
binsize = 2.55 -> bins = 23 14 4
Memory usage per processor = 2.88718 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300 -8317.4367 0 -8263.8067 -7100.7667 19547.02
25 220.34459 -8272.5701 0 -8233.1798 5168.6655 19547.02
50 300 -8237.7876 0 -8184.1576 13741.264 19686.493
75 292.67269 -8229.8093 0 -8177.4891 14319.387 19744.946
100 300 -8245.8191 0 -8192.189 9034.8776 19778.592
Loop time of 0.265527 on 1 procs for 100 steps with 1912 atoms
Performance: 32.539 ns/day, 0.738 hours/ns, 376.610 timesteps/s
100.2% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.25024 | 0.25024 | 0.25024 | 0.0 | 94.24
Neigh | 0.0091426 | 0.0091426 | 0.0091426 | 0.0 | 3.44
Comm | 0.0014474 | 0.0014474 | 0.0014474 | 0.0 | 0.55
Output | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.02
Modify | 0.0034783 | 0.0034783 | 0.0034783 | 0.0 | 1.31
Other | | 0.001166 | | | 0.44
Nlocal: 1912 ave 1912 max 1912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 2122 ave 2122 max 2122 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 45975 ave 45975 max 45975 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 45975
Ave neighs/atom = 24.0455
Neighbor list builds = 4
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.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 = 2.88909 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 298.53339 -8245.8191 0 -8210.2533 8056.2702 19786.12
100 300 -8260.7953 0 -8225.0549 3176.1215 19817.501
200 298.50746 -8257.8441 0 -8222.2815 1695.9804 19934.196
300 296.80999 -8250.2343 0 -8214.8739 -338.79329 20058.878
400 306.47135 -8245.2265 0 -8208.7151 9.7568356 20142.386
500 298.68843 -8240.244 0 -8204.6599 722.21355 20168.894
600 302.37622 -8230.4652 0 -8194.4417 4005.8413 20287.297
700 300 -8222.0223 0 -8186.2819 6766.8121 20413.543
800 303.21952 -8210.998 0 -8174.874 8149.6736 20518.069
900 297.74338 -8197.2403 0 -8161.7687 10760.713 20642.656
1000 300 -8180.7508 0 -8145.0104 14222.046 20768.465
1100 305.89822 -8166.6544 0 -8130.2113 18071.408 20883.281
1200 295.27459 -8152.0699 0 -8116.8924 21320.011 21009.09
1300 300 -8141.732 0 -8105.9916 22791.087 21123.905
1400 300 -8130.0647 0 -8094.3243 23517.708 21254.6
1500 300 -8125.4387 0 -8089.6983 21994.275 21364.53
1600 300 -8128.9533 0 -8093.2128 18321.801 21494.003
1700 300 -8151.4563 0 -8115.7159 11507 21608.819
1800 300 -8160.1502 0 -8124.4098 7544.7477 21732.185
1900 309.29943 -8153.7122 0 -8116.8639 8406.6165 21866.544
2000 307.15092 -8160.675 0 -8124.0826 5891.9485 21985.024
2100 308.54207 -8156.5601 0 -8119.802 4915.0348 22103.504
2200 300 -8157.4804 0 -8121.74 2411.006 22225.648
2300 300 -8162.7297 0 -8126.9893 -128.06955 22342.907
2400 300 -8166.1396 0 -8130.3991 -1504.3669 22467.494
2500 300 -8169.094 0 -8133.3536 -119.92093 22587.196
2600 304.76063 -8162.5898 0 -8126.2822 2245.7194 22722.776
2700 308.04872 -8167.1208 0 -8130.4215 77.123843 22842.478
2800 300 -8167.1381 0 -8131.3977 -2884.8582 22959.736
2900 308.65071 -8164.1796 0 -8127.4086 -7535.1379 23084.324
3000 302.42612 -8159.1684 0 -8123.139 -9971.2947 23197.918
Loop time of 8.08013 on 1 procs for 3000 steps with 1912 atoms
Performance: 32.079 ns/day, 0.748 hours/ns, 371.281 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 | 7.3947 | 7.3947 | 7.3947 | 0.0 | 91.52
Neigh | 0.50351 | 0.50351 | 0.50351 | 0.0 | 6.23
Comm | 0.046209 | 0.046209 | 0.046209 | 0.0 | 0.57
Output | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.01
Modify | 0.10414 | 0.10414 | 0.10414 | 0.0 | 1.29
Other | | 0.03096 | | | 0.38
Nlocal: 1912 ave 1912 max 1912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 2104 ave 2104 max 2104 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 44986 ave 44986 max 44986 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 44986
Ave neighs/atom = 23.5282
Neighbor list builds = 221
Dangerous builds = 0
Total wall time: 0:00:08
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