93 lines
3.1 KiB
Groff
93 lines
3.1 KiB
Groff
LAMMPS (24 Dec 2020)
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using 1 OpenMP thread(s) per MPI task
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processors * * 1
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units metal
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boundary p p f
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read_data adatom.data
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Reading data file ...
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orthogonal box = (0.0000000 0.0000000 0.0000000) to (17.121441 14.827603 39.319732)
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2 by 2 by 1 MPI processor grid
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reading atoms ...
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181 atoms
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read_data CPU = 0.001 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 500 12345
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fix 1 all nvt temp 250 250 0.2
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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 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 = 5 4 10
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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) = 3.063 | 3.063 | 3.063 Mbytes
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Step KinEng Temp
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0 11.633413 500
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100 4.6059939 197.964
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200 7.3700154 316.76067
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300 6.0443914 259.78582
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400 6.1631193 264.8887
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500 6.2647281 269.25581
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600 5.273254 226.6426
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700 5.6514484 242.89726
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800 6.5572409 281.82791
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900 6.0576737 260.35668
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1000 6.5622233 282.04205
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Loop time of 4.67437 on 4 procs for 1000 steps with 181 atoms
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Performance: 9.242 ns/day, 2.597 hours/ns, 213.933 timesteps/s
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98.5% 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 | 4.0668 | 4.2058 | 4.4078 | 7.1 | 89.98
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Neigh | 0.0033048 | 0.0033794 | 0.0034381 | 0.1 | 0.07
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Comm | 0.2547 | 0.45656 | 0.59576 | 21.5 | 9.77
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Output | 9.8817e-05 | 0.00035464 | 0.001121 | 0.0 | 0.01
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Modify | 0.0059429 | 0.0060754 | 0.0061966 | 0.2 | 0.13
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Other | | 0.002172 | | | 0.05
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Nlocal: 45.2500 ave 52 max 40 min
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Histogram: 1 0 0 1 1 0 0 0 0 1
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Nghost: 376.500 ave 382 max 366 min
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Histogram: 1 0 0 0 0 0 0 0 2 1
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Neighs: 0.00000 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 4871.00 ave 5578 max 4374 min
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Histogram: 1 0 1 1 0 0 0 0 0 1
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Total # of neighbors = 19484
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Ave neighs/atom = 107.64641
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Neighbor list builds = 33
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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: 0:00:04
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