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lammps/examples/meam/log.19May17.meamc.shear.g++.4
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LAMMPS (19 May 2017)
using 1 OpenMP thread(s) per MPI task
# 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 meam/c
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:489)
timestep 0.001
run 100
Neighbor list info ...
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
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/c, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/c, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 8.954 | 8.957 | 8.959 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300 -8232.7767 0 -8179.1466 1386.6643 19547.02
25 221.59546 -8187.6813 0 -8148.0673 9100.4505 19547.02
50 300 -8150.0685 0 -8096.4384 10317.406 19685.743
75 307.76021 -8164.6669 0 -8109.6496 6289.7123 19757.814
100 300 -8176.5141 0 -8122.884 4162.2548 19873.327
Loop time of 0.435874 on 4 procs for 100 steps with 1912 atoms
Performance: 19.822 ns/day, 1.211 hours/ns, 229.424 timesteps/s
98.8% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.4092 | 0.41563 | 0.42184 | 0.7 | 95.35
Neigh | 0.0048575 | 0.004932 | 0.0049984 | 0.1 | 1.13
Comm | 0.0069079 | 0.013151 | 0.019513 | 4.2 | 3.02
Output | 0.00012398 | 0.00013405 | 0.00015688 | 0.0 | 0.03
Modify | 0.0011275 | 0.0011509 | 0.0011735 | 0.1 | 0.26
Other | | 0.0008795 | | | 0.20
Nlocal: 478 ave 492 max 465 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost: 809 ave 822 max 795 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Neighs: 5916 ave 6133 max 5658 min
Histogram: 1 0 0 1 0 0 0 0 1 1
FullNghs: 11832 ave 12277 max 11299 min
Histogram: 1 0 0 1 0 0 0 0 1 1
Total # of neighbors = 47328
Ave neighs/atom = 24.7531
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:489)
reset_timestep 0
run 3000
Per MPI rank memory allocation (min/avg/max) = 8.999 | 9.002 | 9.005 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 295.32113 -8176.5141 0 -8141.3183 3169.3102 19886.93
100 292.0025 -8176.5358 0 -8141.7356 -825.04852 19918.765
200 306.11682 -8176.7718 0 -8140.2895 -1370.6881 19948.878
300 300 -8172.6262 0 -8136.8729 -1735.9794 20085.715
400 306.88504 -8168.4351 0 -8131.8612 -933.05532 20117.008
500 308.99111 -8166.2909 0 -8129.466 -1049.3442 20198.267
600 304.22555 -8158.0946 0 -8121.8377 583.69142 20328.753
700 296.41606 -8149.7777 0 -8114.4515 1986.7982 20421.032
800 307.88628 -8139.1709 0 -8102.4776 4311.4142 20513.183
900 303.37209 -8126.9382 0 -8090.7829 6712.7316 20640.213
1000 300 -8113.7973 0 -8078.044 7630.2594 20750.143
1100 300.07815 -8098.1383 0 -8062.3756 8423.7063 20879.616
1200 300 -8083.3163 0 -8047.563 10772.917 21000.539
1300 300 -8066.6741 0 -8030.9208 10834.336 21128.791
1400 300 -8050.8799 0 -8015.1265 10842.382 21257.043
1500 300 -8040.3206 0 -8004.5673 11852.589 21362.087
1600 300 -8033.2471 0 -7997.4937 11298.745 21492.782
1700 300 -8030.6375 0 -7994.8842 10850.43 21610.04
1800 300 -8035.1631 0 -7999.4097 9985.6107 21734.628
1900 308.56562 -8040.1954 0 -8003.4213 9865.7107 21859.215
2000 300 -8030.1651 0 -7994.4117 11817.502 21980.138
2100 300 -8031.6147 0 -7995.8613 12791.357 22101.061
2200 300 -8033.7793 0 -7998.0259 13823.043 22234.198
2300 300 -8040.5964 0 -8004.8431 16204.549 22350.236
2400 309.42867 -8045.9414 0 -8009.0644 18506.386 22465.051
2500 300 -8054.2629 0 -8018.5095 20099.612 22593.303
2600 300 -8054.9562 0 -8019.2028 20036.318 22721.555
2700 300 -8051.4788 0 -8015.7254 16993.437 22844.921
2800 300 -8050.6908 0 -8014.9374 9048.5896 22964.622
2900 309.90783 -8044.3096 0 -8007.3754 5017.0198 23080.659
3000 300 -8035.8165 0 -8000.0632 2084.8999 23207.69
Loop time of 13.4901 on 4 procs for 3000 steps with 1912 atoms
Performance: 19.214 ns/day, 1.249 hours/ns, 222.386 timesteps/s
99.4% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 12.851 | 12.919 | 12.945 | 1.1 | 95.76
Neigh | 0.20449 | 0.20777 | 0.21169 | 0.6 | 1.54
Comm | 0.27479 | 0.30264 | 0.36667 | 6.8 | 2.24
Output | 0.0010171 | 0.0010971 | 0.0012388 | 0.3 | 0.01
Modify | 0.033248 | 0.033878 | 0.034567 | 0.3 | 0.25
Other | | 0.02594 | | | 0.19
Nlocal: 478 ave 506 max 450 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 790.5 ave 822 max 751 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Neighs: 5829.5 ave 6014 max 5672 min
Histogram: 2 0 0 0 0 0 0 0 1 1
FullNghs: 11659 ave 12027 max 11320 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Total # of neighbors = 46636
Ave neighs/atom = 24.3912
Neighbor list builds = 220
Dangerous builds = 0
Total wall time: 0:00:13
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