mirror of https://github.com/lammps/lammps.git
197 lines
7.8 KiB
Groff
197 lines
7.8 KiB
Groff
LAMMPS (5 Oct 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:474)
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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 1.72323 on 1 procs for 100 steps with 1912 atoms
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Performance: 5.014 ns/day, 4.787 hours/ns, 58.031 timesteps/s
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99.8% 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 | 1.7026 | 1.7026 | 1.7026 | 0.0 | 98.80
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Neigh | 0.014496 | 0.014496 | 0.014496 | 0.0 | 0.84
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Comm | 0.0015783 | 0.0015783 | 0.0015783 | 0.0 | 0.09
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Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00
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Modify | 0.0034628 | 0.0034628 | 0.0034628 | 0.0 | 0.20
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Other | | 0.00101 | | | 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:474)
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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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0 300.39988 -8173.6884 0 -8137.8874 4992.9811 19894.297
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100 292.06374 -8177.7096 0 -8142.9021 2568.3762 19871.53
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200 306.69894 -8177.1357 0 -8140.584 874.24259 20047.24
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300 295.68229 -8172.9213 0 -8137.6825 -1049.0836 20091.759
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400 308.99958 -8169.6355 0 -8132.8096 -1785.9335 20121.698
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500 303.85723 -8163.984 0 -8127.7709 -150.56268 20183.813
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600 300 -8157.7632 0 -8122.0099 1492.5742 20279.887
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700 300 -8148.1328 0 -8112.3794 3506.9234 20435.302
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800 300 -8139.1821 0 -8103.4288 3628.3957 20509.519
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900 305.03425 -8126.7734 0 -8090.4201 5316.2206 20638.992
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1000 304.00321 -8112.1616 0 -8075.9311 7441.9639 20767.243
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1100 304.14051 -8096.5041 0 -8060.2573 9646.698 20888.167
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1200 302.78461 -8080.5931 0 -8044.5079 11516.21 20995.917
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1300 308.67046 -8061.6724 0 -8024.8857 11496.487 21130.013
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1400 309.83019 -8046.2701 0 -8009.3452 12926.847 21247.271
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1500 300 -8035.0322 0 -7999.2789 15346.188 21370.637
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1600 300 -8030.6678 0 -7994.9144 14802.342 21496.446
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1700 300 -8024.5988 0 -7988.8454 13177.445 21611.262
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1800 300 -8023.045 0 -7987.2916 10240.041 21740.735
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1900 300 -8028.2797 0 -7992.5263 6912.1441 21866.544
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2000 300 -8036.4487 0 -8000.6953 3561.8365 21977.695
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2100 300 -8037.8249 0 -8002.0715 2879.2618 22109.611
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2200 300 -8033.6682 0 -7997.9148 4936.3695 22224.427
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2300 304.49349 -8033.4561 0 -7997.1673 5593.0915 22356.343
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2400 300 -8033.2969 0 -7997.5436 7537.0891 22473.601
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2500 300 -8033.1874 0 -7997.4341 11476.447 22598.189
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2600 307.77395 -8026.9234 0 -7990.2436 15758.81 22720.333
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2700 300 -8021.1736 0 -7985.4203 17948.896 22832.706
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2800 300 -8017.0863 0 -7981.3329 17154.618 22957.293
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2900 300 -8012.0514 0 -7976.298 13224.292 23089.209
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3000 304.58031 -8008.1654 0 -7971.8661 8572.9227 23211.354
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Loop time of 55.136 on 1 procs for 3000 steps with 1912 atoms
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Performance: 4.701 ns/day, 5.105 hours/ns, 54.411 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 | 54.317 | 54.317 | 54.317 | -nan | 98.51
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Neigh | 0.63189 | 0.63189 | 0.63189 | 0.0 | 1.15
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Comm | 0.051245 | 0.051245 | 0.051245 | 0.0 | 0.09
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Output | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.00
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Modify | 0.10452 | 0.10452 | 0.10452 | 0.0 | 0.19
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Other | | 0.03128 | | | 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: 1667 ave 1667 max 1667 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 23365 ave 23365 max 23365 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 46730 ave 46730 max 46730 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 46730
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Ave neighs/atom = 24.4404
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Neighbor list builds = 221
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Dangerous builds = 0
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Total wall time: 0:00:56
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