Homec4science
Diffusion lammps (efficient_neuronet) Browse

lammps/examples/shear/log.shear.1Oct06.linux.1
f25713e3b02defficient_neuronet

Last Change
Raw File

log.shear.1Oct06.linux.1
View Options

LAMMPS (1 Oct 2006)
# 3d metal shear simulation
units metal
boundary s s p
atom_style atomic
lattice fcc 3.52
region box block 0 16.0 0 10.0 0 2.828427
create_box 3 box
Created box = (0 0 0) to (56.32 35.2 9.95606)
1 by 1 by 1 processor grid
orient x 1 0 0
orient y 0 1 1
orient z 0 -1 1
origin 0.5 0 0
create_atoms 1
Created 1912 atoms
pair_style eam
pair_coeff * * niu3.eam
neighbor 0.3 bin
neigh_modify delay 5
region lower block INF INF INF 1.4 INF INF
region upper block INF INF 8.6 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 lower atom 2
264 settings made
set upper atom 3
264 settings made
# void
#region void cylinder z 8 5 2.5 INF INF
#delete_atoms region void
# temp controllers
temperature new3d mobile full
temperature new2d mobile 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
timestep 0.001
run 100
Memory usage per processor = 1.92854 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300 -8317.4367 0 -8263.8088 -7102.8898 19539.346
25 220.34739 -8272.574 0 -8233.1848 5168.9424 19539.346
50 300 -8237.7904 0 -8184.1625 13744.474 19678.783
75 292.66971 -8229.8128 0 -8177.4952 14322.493 19737.223
100 300 -8245.8192 0 -8192.1914 9037.5551 19770.863
Loop time of 1.32784 on 1 procs for 100 steps with 1912 atoms
Pair time (%) = 1.24155 (93.5014)
Neigh time (%) = 0.037302 (2.80923)
Comm time (%) = 0.013245 (0.997488)
Outpt time (%) = 0.000552 (0.0415714)
Other time (%) = 0.035192 (2.65033)
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: 45974 ave 45974 max 45974 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 45974
Ave neighs/atom = 24.045
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 10 dump.shear
thermo 100
thermo_modify temp new2d
reset_timestep 0
run 3000
Memory usage per processor = 2.00339 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 298.53461 -8245.8192 0 -8210.2548 8058.7181 19778.392
100 300 -8264.0486 0 -8228.3096 2691.7558 19826.894
200 294.32149 -8259.4812 0 -8224.4187 1849.8688 19915.639
300 293.23673 -8253.0529 0 -8218.1196 -568.76065 20023.531
400 300.89492 -8248.1925 0 -8212.3469 -317.08468 20091.777
500 293.55594 -8243.3219 0 -8208.3506 406.7293 20171.198
600 301.16216 -8232.0523 0 -8196.1748 4289.0467 20256.193
700 300 -8222.1995 0 -8186.4604 7361.3269 20388.083
800 297.68439 -8211.4622 0 -8175.999 8573.6353 20512.646
900 300.09026 -8197.39 0 -8161.6402 10797.992 20638.43
1000 293.3388 -8182.0987 0 -8147.1532 13912.802 20747.117
1100 305.0194 -8169.078 0 -8132.741 16871.039 20882.671
1200 295.62571 -8154.0757 0 -8118.8578 20598.322 20993.801
1300 300 -8143.9231 0 -8108.1841 21781.691 21117.142
1400 300 -8130.6475 0 -8094.9085 24186.109 21245.369
1500 309.0526 -8127.5064 0 -8090.6889 21858.969 21367.489
1600 300 -8128.5701 0 -8092.8311 18560.503 21474.955
1700 300 -8147.5253 0 -8111.7862 12751.805 21606.846
1800 305.83763 -8164.2172 0 -8127.7828 8040.3799 21732.63
1900 301.4629 -8160.2306 0 -8124.3173 8616.0354 21858.414
2000 304.26807 -8152.1587 0 -8115.9112 10071.784 21973.207
2100 305.08538 -8154.2603 0 -8117.9154 7911.69 22090.443
2200 300 -8151.5205 0 -8115.7815 7821.2573 22215.006
2300 300 -8154.9943 0 -8119.2553 6744.5955 22338.347
2400 300 -8154.8809 0 -8119.1419 6094.8065 22460.468
2500 306.30502 -8153.0721 0 -8116.582 6168.5479 22585.031
2600 300 -8155.5915 0 -8119.8525 3322.6468 22713.257
2700 299.94465 -8155.1357 0 -8119.4033 3475.705 22835.378
2800 304.48054 -8154.675 0 -8118.4023 -230.17514 22946.507
2900 299.98768 -8154.2556 0 -8118.518 -2933.046 23077.176
3000 301.75583 -8148.8621 0 -8112.914 -2858.4431 23195.633
Loop time of 42.2848 on 1 procs for 3000 steps with 1912 atoms
Pair time (%) = 36.2138 (85.6426)
Neigh time (%) = 1.93158 (4.56802)
Comm time (%) = 0.410137 (0.96994)
Outpt time (%) = 2.71704 (6.42558)
Other time (%) = 1.01224 (2.39386)
Nlocal: 1912 ave 1912 max 1912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 2083 ave 2083 max 2083 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 45144 ave 45144 max 45144 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 45144
Ave neighs/atom = 23.6109
Neighbor list builds = 214
Dangerous builds = 0
c4science · Help