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lammps/examples/shear/log.5Oct16.shear.g++.4
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LAMMPS (5 Oct 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)
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 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:474)
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 = 2.78742 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300 -8317.4367 0 -8263.8067 -7100.7667 19547.02
25 219.81848 -8272.1577 0 -8232.8615 5206.8057 19547.02
50 300 -8238.3413 0 -8184.7112 13308.809 19688.933
75 294.78636 -8232.2217 0 -8179.5237 13192.782 19748.176
100 300 -8248.1223 0 -8194.4923 7352.0246 19816.321
Loop time of 0.0729427 on 4 procs for 100 steps with 1912 atoms
Performance: 118.449 ns/day, 0.203 hours/ns, 1370.938 timesteps/s
100.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.063756 | 0.065014 | 0.06712 | 0.5 | 89.13
Neigh | 0.0021732 | 0.0022199 | 0.0022831 | 0.1 | 3.04
Comm | 0.0017257 | 0.0039253 | 0.0052609 | 2.1 | 5.38
Output | 8.7023e-05 | 9.3579e-05 | 0.00010633 | 0.1 | 0.13
Modify | 0.00090957 | 0.00092477 | 0.00093555 | 0.0 | 1.27
Other | | 0.0007653 | | | 1.05
Nlocal: 478 ave 490 max 466 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Nghost: 1036.25 ave 1046 max 1027 min
Histogram: 1 1 0 0 0 0 0 1 0 1
Neighs: 11488 ave 11948 max 11157 min
Histogram: 1 0 1 0 1 0 0 0 0 1
Total # of neighbors = 45952
Ave neighs/atom = 24.0335
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:474)
reset_timestep 0
run 3000
Memory usage per processor = 2.78742 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 302.29407 -8248.1223 0 -8212.0956 6393.6774 19845.81
100 291.61298 -8259.5472 0 -8224.7933 -1300.9229 19874.36
200 293.36405 -8256.9998 0 -8222.0373 -799.49219 19965.148
300 305.94188 -8252.9181 0 -8216.4566 -1335.0012 20062.063
400 309.95918 -8247.5756 0 -8210.6354 -1062.2448 20094.446
500 301.94062 -8239.3596 0 -8203.375 797.08496 20172.635
600 302.21507 -8230.7027 0 -8194.6854 3987.1988 20265.23
700 296.32595 -8221.2036 0 -8185.8881 5409.7911 20394.703
800 291.23487 -8207.8671 0 -8173.1583 10667.09 20510.74
900 297.88948 -8196.1164 0 -8160.6146 13967.96 20646.32
1000 301.54921 -8182.0007 0 -8146.0627 17939.885 20752.586
1100 308.95153 -8164.9247 0 -8128.1046 22823.971 20889.388
1200 301.95399 -8153.476 0 -8117.4898 25618.698 21000.539
1300 300 -8143.3818 0 -8107.6284 26668.263 21122.684
1400 300 -8136.2928 0 -8100.5395 26328.325 21252.157
1500 300 -8132.5465 0 -8096.7931 23584.447 21379.187
1600 300 -8129.9298 0 -8094.1764 20684.486 21497.667
1700 300 -8131.655 0 -8095.9016 15384.272 21617.369
1800 300 -8149.3135 0 -8113.5601 9698.7054 21738.292
1900 300 -8156.1776 0 -8120.4243 9887.2669 21861.658
2000 300 -8161.9857 0 -8126.2324 8382.4517 21988.688
2100 300 -8163.9644 0 -8128.211 5288.1872 22107.168
2200 309.9432 -8171.1806 0 -8134.2422 331.97612 22234.198
2300 300 -8173.679 0 -8137.9256 -2756.1784 22346.571
2400 300 -8183.2429 0 -8147.4895 -6494.1612 22472.38
2500 309.13407 -8186.7918 0 -8149.9499 -8827.4368 22599.41
2600 299.71761 -8177.7445 0 -8142.0248 -7906.1647 22721.555
2700 300 -8174.4672 0 -8138.7138 -8920.5441 22832.706
2800 306.09492 -8173.4147 0 -8136.935 -10981.226 22960.958
2900 303.27397 -8168.2141 0 -8132.0706 -8905.5017 23078.216
3000 301.48023 -8165.8151 0 -8129.8854 -10668.385 23201.582
Loop time of 2.25377 on 4 procs for 3000 steps with 1912 atoms
Performance: 115.007 ns/day, 0.209 hours/ns, 1331.105 timesteps/s
99.7% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.8854 | 1.9462 | 2.0017 | 3.0 | 86.35
Neigh | 0.11869 | 0.12531 | 0.13086 | 1.2 | 5.56
Comm | 0.0676 | 0.13095 | 0.19879 | 13.0 | 5.81
Output | 0.0006516 | 0.00068212 | 0.00076056 | 0.2 | 0.03
Modify | 0.028034 | 0.028804 | 0.029825 | 0.5 | 1.28
Other | | 0.02182 | | | 0.97
Nlocal: 478 ave 509 max 446 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 1009.5 ave 1054 max 963 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 11210.5 ave 12215 max 10197 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Total # of neighbors = 44842
Ave neighs/atom = 23.4529
Neighbor list builds = 225
Dangerous builds = 0
Total wall time: 0:00:02
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