forked from lijiext/lammps
197 lines
7.8 KiB
Groff
197 lines
7.8 KiB
Groff
LAMMPS (15 Feb 2016)
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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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1 by 1 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
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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:445)
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timestep 0.001
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run 100
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Neighbor list info ...
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2 neighbor list requests
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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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Memory usage per processor = 8.55725 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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25 222.78953 -8188.1215 0 -8148.2941 9095.9008 19547.02
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50 300 -8149.7654 0 -8096.1353 10633.141 19684.382
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75 304.80657 -8163.4557 0 -8108.9665 7045.457 19759.745
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100 300 -8173.6884 0 -8120.0584 5952.521 19886.589
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Loop time of 1.81808 on 1 procs for 100 steps with 1912 atoms
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Performance: 4.752 ns/day, 5.050 hours/ns, 55.003 timesteps/s
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99.9% CPU use with 1 MPI tasks x no 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 | 1.7962 | 1.7962 | 1.7962 | 0.0 | 98.80
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Neigh | 0.014991 | 0.014991 | 0.014991 | 0.0 | 0.82
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Comm | 0.0016303 | 0.0016303 | 0.0016303 | 0.0 | 0.09
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Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00
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Modify | 0.0041728 | 0.0041728 | 0.0041728 | 0.0 | 0.23
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Other | | 0.001022 | | | 0.06
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Nlocal: 1912 ave 1912 max 1912 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1672 ave 1672 max 1672 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 23806 ave 23806 max 23806 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 47612 ave 47612 max 47612 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 47612
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Ave neighs/atom = 24.9017
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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:445)
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reset_timestep 0
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run 3000
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Memory usage per processor = 8.73384 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 300.50853 -8173.6884 0 -8137.8874 4992.9811 19894.297
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100 292.0799 -8177.7235 0 -8142.9266 2566.6872 19871.516
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200 306.71233 -8177.1504 0 -8140.6103 872.78764 20047.2
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300 295.7806 -8172.9505 0 -8137.7127 -1053.769 20091.657
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400 309.18439 -8169.6374 0 -8132.8028 -1784.5443 20122.178
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500 304.51122 -8163.9147 0 -8127.6369 -160.26993 20183.44
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600 300 -8158.55 0 -8122.8096 1555.2344 20279.887
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700 304.32794 -8149.4746 0 -8113.2185 3700.5984 20430.504
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800 304.79621 -8138.8368 0 -8102.5249 3721.6015 20510.74
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900 303.87706 -8128.16 0 -8091.9576 4387.1435 20638.992
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1000 300 -8113.4908 0 -8077.7503 6186.7018 20755.029
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1100 306.13486 -8097.1731 0 -8060.7018 8904.6621 20879.616
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1200 309.15669 -8081.8589 0 -8045.0276 10523.683 20996.875
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1300 304.48415 -8064.5597 0 -8028.2851 10063.03 21126.348
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1400 300 -8046.7607 0 -8011.0203 10972.459 21238.721
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1500 300 -8041.3546 0 -8005.6142 11939.555 21374.301
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1600 309.60207 -8035.2265 0 -7998.3422 11340.176 21530.099
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1700 300 -8029.1685 0 -7993.4281 11298.745 21635.488
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1800 300 -8034.2271 0 -7998.4867 9629.3065 21738.292
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1900 307.84886 -8037.1066 0 -8000.4311 6166.9669 21857.993
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2000 307.82172 -8029.9182 0 -7993.246 3178.6607 22013.016
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2100 300 -8032.5982 0 -7996.8578 1354.4696 22107.168
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2200 300 -8040.9505 0 -8005.2101 1872.6686 22231.755
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2300 300 -8044.4439 0 -8008.7035 3214.7865 22355.121
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2400 304.60017 -8038.5216 0 -8002.2331 5092.8026 22477.266
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2500 308.48504 -8034.0394 0 -7997.2881 7280.4765 22596.967
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2600 308.46083 -8037.9984 0 -8001.25 9860.0578 22717.89
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2700 305.72597 -8038.4481 0 -8002.0255 10620.389 22837.592
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2800 308.33801 -8043.0579 0 -8006.3241 8184.9538 22957.293
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2900 300 -8042.671 0 -8006.9306 6691.6548 23085.545
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3000 305.66039 -8041.7651 0 -8005.3503 3816.3815 23204.025
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Loop time of 57.0164 on 1 procs for 3000 steps with 1912 atoms
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Performance: 4.546 ns/day, 5.279 hours/ns, 52.616 timesteps/s
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99.9% CPU use with 1 MPI tasks x no 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 | 56.168 | 56.168 | 56.168 | 0.0 | 98.51
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Neigh | 0.64021 | 0.64021 | 0.64021 | 0.0 | 1.12
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Comm | 0.051842 | 0.051842 | 0.051842 | 0.0 | 0.09
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Output | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.00
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Modify | 0.1245 | 0.1245 | 0.1245 | 0.0 | 0.22
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Other | | 0.03095 | | | 0.05
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Nlocal: 1912 ave 1912 max 1912 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1662 ave 1662 max 1662 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 23535 ave 23535 max 23535 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 47070 ave 47070 max 47070 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 47070
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Ave neighs/atom = 24.6182
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Neighbor list builds = 223
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Dangerous builds = 0
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Total wall time: 0:00:58
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