forked from lijiext/lammps
208 lines
8.3 KiB
Groff
208 lines
8.3 KiB
Groff
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LAMMPS (19 May 2017)
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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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pair_style meam/c
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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 (../thermo.cpp:489)
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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/c, 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/c, 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 0.435874 on 4 procs for 100 steps with 1912 atoms
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Performance: 19.822 ns/day, 1.211 hours/ns, 229.424 timesteps/s
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98.8% 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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---------------------------------------------------------------
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Pair | 0.4092 | 0.41563 | 0.42184 | 0.7 | 95.35
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Neigh | 0.0048575 | 0.004932 | 0.0049984 | 0.1 | 1.13
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Comm | 0.0069079 | 0.013151 | 0.019513 | 4.2 | 3.02
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Output | 0.00012398 | 0.00013405 | 0.00015688 | 0.0 | 0.03
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Modify | 0.0011275 | 0.0011509 | 0.0011735 | 0.1 | 0.26
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Other | | 0.0008795 | | | 0.20
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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 (../thermo.cpp:489)
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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 8423.7063 20879.616
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1200 300 -8083.3163 0 -8047.563 10772.917 21000.539
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1300 300 -8066.6741 0 -8030.9208 10834.336 21128.791
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1400 300 -8050.8799 0 -8015.1265 10842.382 21257.043
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1500 300 -8040.3206 0 -8004.5673 11852.589 21362.087
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1600 300 -8033.2471 0 -7997.4937 11298.745 21492.782
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1700 300 -8030.6375 0 -7994.8842 10850.43 21610.04
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1800 300 -8035.1631 0 -7999.4097 9985.6107 21734.628
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1900 308.56562 -8040.1954 0 -8003.4213 9865.7107 21859.215
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2000 300 -8030.1651 0 -7994.4117 11817.502 21980.138
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2100 300 -8031.6147 0 -7995.8613 12791.357 22101.061
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2200 300 -8033.7793 0 -7998.0259 13823.043 22234.198
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2300 300 -8040.5964 0 -8004.8431 16204.549 22350.236
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2400 309.42867 -8045.9414 0 -8009.0644 18506.386 22465.051
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2500 300 -8054.2629 0 -8018.5095 20099.612 22593.303
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2600 300 -8054.9562 0 -8019.2028 20036.318 22721.555
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2700 300 -8051.4788 0 -8015.7254 16993.437 22844.921
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2800 300 -8050.6908 0 -8014.9374 9048.5896 22964.622
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2900 309.90783 -8044.3096 0 -8007.3754 5017.0198 23080.659
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3000 300 -8035.8165 0 -8000.0632 2084.8999 23207.69
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Loop time of 13.4901 on 4 procs for 3000 steps with 1912 atoms
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Performance: 19.214 ns/day, 1.249 hours/ns, 222.386 timesteps/s
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99.4% 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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---------------------------------------------------------------
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Pair | 12.851 | 12.919 | 12.945 | 1.1 | 95.76
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Neigh | 0.20449 | 0.20777 | 0.21169 | 0.6 | 1.54
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Comm | 0.27479 | 0.30264 | 0.36667 | 6.8 | 2.24
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Output | 0.0010171 | 0.0010971 | 0.0012388 | 0.3 | 0.01
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Modify | 0.033248 | 0.033878 | 0.034567 | 0.3 | 0.25
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Other | | 0.02594 | | | 0.19
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Nlocal: 478 ave 506 max 450 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Nghost: 790.5 ave 822 max 751 min
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Histogram: 1 0 1 0 0 0 0 0 0 2
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Neighs: 5829.5 ave 6014 max 5672 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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FullNghs: 11659 ave 12027 max 11320 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Total # of neighbors = 46636
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Ave neighs/atom = 24.3912
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Neighbor list builds = 220
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Dangerous builds = 0
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Total wall time: 0:00:13
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