forked from lijiext/lammps
209 lines
8.3 KiB
Groff
209 lines
8.3 KiB
Groff
LAMMPS (27 Nov 2018)
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using 1 OpenMP thread(s) per MPI task
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# 3d metal shear simulation
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units metal
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boundary s s p
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atom_style atomic
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lattice fcc 3.52
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Lattice spacing in x,y,z = 3.52 3.52 3.52
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region box block 0 16.0 0 10.0 0 2.828427
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create_box 3 box
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Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
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2 by 2 by 1 MPI processor grid
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lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
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Lattice spacing in x,y,z = 3.52 4.97803 4.97803
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create_atoms 1 box
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Created 1912 atoms
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Time spent = 0.000405788 secs
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pair_style meam
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pair_coeff * * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4
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Reading potential file library.meam with DATE: 2012-06-29
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Reading potential file Ni.meam with DATE: 2007-06-11
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neighbor 0.3 bin
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neigh_modify delay 5
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region lower block INF INF INF 0.9 INF INF
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region upper block INF INF 6.1 INF INF INF
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group lower region lower
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264 atoms in group lower
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group upper region upper
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264 atoms in group upper
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group boundary union lower upper
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528 atoms in group boundary
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group mobile subtract all boundary
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1384 atoms in group mobile
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set group lower type 2
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264 settings made for type
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set group upper type 3
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264 settings made for type
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# void
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#region void cylinder z 8 5 2.5 INF INF
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#delete_atoms region void
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# temp controllers
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compute new3d mobile temp
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compute new2d mobile temp/partial 0 1 1
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# equilibrate
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velocity mobile create 300.0 5812775 temp new3d
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fix 1 all nve
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fix 2 boundary setforce 0.0 0.0 0.0
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fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
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fix_modify 3 temp new3d
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thermo 25
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thermo_modify temp new3d
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WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)
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timestep 0.001
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run 100
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Neighbor list info ...
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update every 1 steps, delay 5 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 4.3
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ghost atom cutoff = 4.3
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binsize = 2.15, bins = 27 17 5
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2 neighbor lists, perpetual/occasional/extra = 2 0 0
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(1) pair meam, perpetual
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attributes: full, newton on
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pair build: full/bin/atomonly
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stencil: full/bin/3d
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bin: standard
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(2) pair meam, perpetual, half/full from (1)
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attributes: half, newton on
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pair build: halffull/newton
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stencil: none
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bin: none
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Per MPI rank memory allocation (min/avg/max) = 8.954 | 8.957 | 8.959 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 300 -8232.7767 0 -8179.1466 1386.6643 19547.02
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25 221.59546 -8187.6813 0 -8148.0673 9100.4505 19547.02
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50 300 -8150.0685 0 -8096.4384 10317.406 19685.743
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75 307.76021 -8164.6669 0 -8109.6496 6289.7123 19757.814
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100 300 -8176.5141 0 -8122.884 4162.2548 19873.327
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Loop time of 0.360204 on 4 procs for 100 steps with 1912 atoms
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Performance: 23.986 ns/day, 1.001 hours/ns, 277.621 timesteps/s
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97.9% CPU use with 4 MPI tasks x 1 OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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Pair | 0.33423 | 0.33889 | 0.34311 | 0.7 | 94.08
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Neigh | 0.0045969 | 0.004706 | 0.0048506 | 0.1 | 1.31
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Comm | 0.010211 | 0.014394 | 0.019267 | 3.4 | 4.00
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Output | 0.00011277 | 0.00017589 | 0.00036049 | 0.0 | 0.05
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Modify | 0.0010302 | 0.0010442 | 0.0010614 | 0.0 | 0.29
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Other | | 0.0009908 | | | 0.28
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Nlocal: 478 ave 492 max 465 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Nghost: 809 ave 822 max 795 min
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Histogram: 1 1 0 0 0 0 0 0 0 2
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Neighs: 5916 ave 6133 max 5658 min
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Histogram: 1 0 0 1 0 0 0 0 1 1
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FullNghs: 11832 ave 12277 max 11299 min
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Histogram: 1 0 0 1 0 0 0 0 1 1
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Total # of neighbors = 47328
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Ave neighs/atom = 24.7531
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Neighbor list builds = 5
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Dangerous builds = 0
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# shear
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velocity upper set 1.0 0 0
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velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
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unfix 3
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fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
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fix_modify 3 temp new2d
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#dump 1 all atom 500 dump.meam.shear
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#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
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#dump_modify 2 pad 4
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#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
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#dump_modify 3 pad 4
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thermo 100
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thermo_modify temp new2d
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WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)
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reset_timestep 0
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run 3000
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Per MPI rank memory allocation (min/avg/max) = 8.999 | 9.002 | 9.005 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 295.32113 -8176.5141 0 -8141.3183 3169.3102 19886.93
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100 292.0025 -8176.5358 0 -8141.7356 -825.04852 19918.765
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200 306.11682 -8176.7718 0 -8140.2895 -1370.6881 19948.878
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300 300 -8172.6262 0 -8136.8729 -1735.9794 20085.715
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400 306.88504 -8168.4351 0 -8131.8612 -933.05532 20117.008
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500 308.99111 -8166.2909 0 -8129.466 -1049.3442 20198.267
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600 304.22555 -8158.0946 0 -8121.8377 583.69142 20328.753
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700 296.41606 -8149.7777 0 -8114.4515 1986.7982 20421.032
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800 307.88628 -8139.1709 0 -8102.4776 4311.4142 20513.183
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900 303.37209 -8126.9382 0 -8090.7829 6712.7316 20640.213
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1000 300 -8113.7973 0 -8078.044 7630.2594 20750.143
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1100 300.07815 -8098.1383 0 -8062.3756 8423.7061 20879.616
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1200 300 -8083.3163 0 -8047.563 10772.917 21000.539
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1300 300 -8066.6742 0 -8030.9208 10834.324 21128.791
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1400 300 -8050.8799 0 -8015.1265 10842.369 21257.043
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1500 300 -8040.3207 0 -8004.5673 11852.581 21362.087
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1600 300 -8033.2463 0 -7997.493 11298.907 21492.782
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1700 300 -8030.6375 0 -7994.8841 10850.25 21610.04
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1800 300 -8035.1637 0 -7999.4104 9985.4993 21734.628
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1900 308.60398 -8040.1957 0 -8003.417 9865.6907 21859.215
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2000 300 -8030.1598 0 -7994.4064 11817.286 21980.138
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2100 300 -8031.581 0 -7995.8276 12782.733 22101.061
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2200 300 -8033.981 0 -7998.2276 13853.626 22220.762
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2300 300 -8040.0125 0 -8004.2591 16329.98 22350.236
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2400 308.4546 -8046.1468 0 -8009.3859 18839.675 22467.494
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2500 300 -8051.022 0 -8015.2686 19977.441 22598.189
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2600 300 -8049.9219 0 -8014.1686 20982.796 22720.333
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2700 300 -8047.5121 0 -8011.7587 17432.464 22833.928
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2800 300 -8047.4546 0 -8011.7013 10733.925 22967.065
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2900 303.07072 -8039.2015 0 -8003.0822 6498.2787 23079.438
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3000 300 -8033.2092 0 -7997.4558 2413.3858 23210.132
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Loop time of 11.5481 on 4 procs for 3000 steps with 1912 atoms
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Performance: 22.445 ns/day, 1.069 hours/ns, 259.782 timesteps/s
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98.4% CPU use with 4 MPI tasks x 1 OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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Pair | 10.828 | 10.919 | 11.062 | 2.7 | 94.55
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Neigh | 0.19748 | 0.20277 | 0.20818 | 0.9 | 1.76
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Comm | 0.21506 | 0.36705 | 0.46467 | 15.6 | 3.18
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Output | 0.0008328 | 0.0015925 | 0.0038536 | 3.3 | 0.01
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Modify | 0.030773 | 0.031848 | 0.033535 | 0.6 | 0.28
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Other | | 0.02569 | | | 0.22
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Nlocal: 478 ave 499 max 457 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Nghost: 796.5 ave 832 max 755 min
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Histogram: 1 1 0 0 0 0 0 0 0 2
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Neighs: 5807.25 ave 5840 max 5774 min
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Histogram: 1 1 0 0 0 0 0 0 1 1
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FullNghs: 11614.5 ave 11687 max 11558 min
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Histogram: 1 1 0 0 0 1 0 0 0 1
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Total # of neighbors = 46458
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Ave neighs/atom = 24.2981
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Neighbor list builds = 218
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Dangerous builds = 0
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Total wall time: 0:00:11
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