89 lines
3.0 KiB
Groff
89 lines
3.0 KiB
Groff
LAMMPS (27 May 2021)
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# ---------- Initialize Simulation ---------------------
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clear
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units metal
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dimension 3
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boundary p p p
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atom_style atomic
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read_data Ni_Mo.data
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Reading data file ...
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orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.7209005 5.7209005 3.5556620)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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10 atoms
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read_data CPU = 0.000 seconds
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#change_box all x scale 0.9 y scale 0.9 z scale 0.9
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pair_style mliap model linear Ni_Mo.mliap.model descriptor so3 Ni_Mo.mliap.descriptor
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Reading potential file Ni_Mo.mliap.descriptor with DATE: 2014-09-05
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SO3 keyword rcutfac 4.1
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SO3 keyword nmax 3
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SO3 keyword lmax 2
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SO3 keyword alpha 2.0
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SO3 keyword nelems 2
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SO3 keyword elems Mo
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SO3 keyword radelems 0.5
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SO3 keyword welems 42
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pair_coeff * * Mo Ni
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variable e equal pe
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variable N equal count(all)
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thermo_style custom pe pxx pyy pzz pxy pxz pyz
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thermo 1
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# dump 1 all custom 1 dump.myforce.* id type fx fy fz
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velocity all create 300.0 4928459 loop geom
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fix 1 all nve
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run 3
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Neighbor list info ...
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 6.1
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ghost atom cutoff = 6.1
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binsize = 3.05, bins = 2 2 2
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair mliap, 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) = 17.22 | 17.22 | 17.22 Mbytes
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PotEng Pxx Pyy Pzz Pxy Pxz Pyz
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-60.509577 -38.702887 -342.91582 1831.0743 -819.59439 427.87407 446.40498
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-60.509344 -29.050171 -342.67124 1839.4215 -832.92479 439.72661 448.55829
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-60.509056 -9.4119072 -335.83361 1856.2802 -846.04664 451.4663 450.35456
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-60.508714 20.205972 -322.43019 1881.6 -858.97774 463.10122 451.79916
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Loop time of 0.00634885 on 1 procs for 3 steps with 10 atoms
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Performance: 40.826 ns/day, 0.588 hours/ns, 472.527 timesteps/s
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78.5% 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 | 0.0063019 | 0.0063019 | 0.0063019 | 0.0 | 99.26
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.12
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Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.54
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Modify | 2.1458e-06 | 2.1458e-06 | 2.1458e-06 | 0.0 | 0.03
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Other | | 3.099e-06 | | | 0.05
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Nlocal: 10.0000 ave 10 max 10 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 423.000 ave 423 max 423 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: 780.000 ave 780 max 780 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 780
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Ave neighs/atom = 78.000000
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Neighbor list builds = 0
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Dangerous builds = 0
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Total wall time: 0:00:00
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