forked from lijiext/lammps
192 lines
7.6 KiB
Groff
192 lines
7.6 KiB
Groff
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
|