93 lines
3.3 KiB
Groff
93 lines
3.3 KiB
Groff
LAMMPS (24 Dec 2020)
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using 1 OpenMP thread(s) per MPI task
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units metal
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boundary p p p
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read_data vacancy.data
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Reading data file ...
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orthogonal box = (0.0000000 0.0000000 0.0000000) to (8.0711250 8.0711250 8.0711250)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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31 atoms
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read_data CPU = 0.002 seconds
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pair_style agni
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pair_coeff * * Al_jpc.agni Al
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Reading agni potential file Al_jpc.agni with DATE: 2017-02-24
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WARNING: Ignoring unknown tag 'Rs' in AGNI potential file. (src/USER-MISC/pair_agni.cpp:440)
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WARNING: Ignoring unknown tag 'neighbors' in AGNI potential file. (src/USER-MISC/pair_agni.cpp:440)
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WARNING: Ignoring unknown tag 'lambda' in AGNI potential file. (src/USER-MISC/pair_agni.cpp:440)
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neighbor 0.3 bin
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neigh_modify delay 2 check yes
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timestep 0.0005
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velocity all create 1000 12345
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fix 1 all nvt temp 900 900 200
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fix 5 all momentum 1 linear 1 1 1
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thermo 100
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thermo_style custom step ke etotal temp
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dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz
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run 1000
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Neighbor list info ...
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update every 1 steps, delay 2 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 8.3
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ghost atom cutoff = 8.3
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binsize = 4.15, bins = 2 2 2
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair agni, 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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Per MPI rank memory allocation (min/avg/max) = 4.241 | 4.241 | 4.241 Mbytes
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Step KinEng TotEng Temp
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0 3.8778043 3.8778043 1000
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100 2.9986261 2.9986261 773.27936
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200 3.6860313 3.6860313 950.54598
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300 3.8133153 3.8133153 983.3697
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400 3.7330285 3.7330285 962.6655
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500 3.5875467 3.5875467 925.14897
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600 3.533152 3.533152 911.12178
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700 2.6509457 2.6509457 683.62028
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800 3.376349 3.376349 870.68576
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900 3.9036736 3.9036736 1006.6711
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1000 3.0884833 3.0884833 796.45156
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Loop time of 2.92678 on 1 procs for 1000 steps with 31 atoms
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Performance: 14.760 ns/day, 1.626 hours/ns, 341.673 timesteps/s
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97.5% CPU use with 1 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 | 2.9144 | 2.9144 | 2.9144 | 0.0 | 99.58
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Neigh | 0.0068263 | 0.0068263 | 0.0068263 | 0.0 | 0.23
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Comm | 0.0029868 | 0.0029868 | 0.0029868 | 0.0 | 0.10
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Output | 0.00050202 | 0.00050202 | 0.00050202 | 0.0 | 0.02
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Modify | 0.0013382 | 0.0013382 | 0.0013382 | 0.0 | 0.05
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Other | | 0.0007672 | | | 0.03
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Nlocal: 31.0000 ave 31 max 31 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 869.000 ave 869 max 869 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0.00000 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 4360.00 ave 4360 max 4360 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 4360
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Ave neighs/atom = 140.64516
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Neighbor list builds = 53
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Dangerous builds = 0
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Please see the log.cite file for references relevant to this simulation
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Total wall time: 0:00:02
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