127 lines
4.4 KiB
Plaintext
127 lines
4.4 KiB
Plaintext
LAMMPS (18 Feb 2020)
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units metal
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atom_style full
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read_data data.interface
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Reading data file ...
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triclinic box = (0 0 0) to (138.4 34.57 34.57) with tilt (0 0 0)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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4096 atoms
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reading velocities ...
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4096 velocities
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Finding 1-2 1-3 1-4 neighbors ...
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special bond factors lj: 0 0 0
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special bond factors coul: 0 0 0
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0 = max # of 1-2 neighbors
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0 = max # of 1-3 neighbors
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0 = max # of 1-4 neighbors
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1 = max # of special neighbors
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special bonds CPU = 0.00048995 secs
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read_data CPU = 0.0104239 secs
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mass 1 22.98977
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neigh_modify delay 10 every 1
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pair_style eam/fs
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pair_coeff * * Na_MendelevM_2014.eam.fs Na
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timestep 0.002
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thermo 500
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neighbor 4. bin
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# Define computes
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# Global density, no average
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compute 1 all entropy/atom 0.25 7.75
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# Local density, no average
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compute 2 all entropy/atom 0.25 7.75 local yes
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# Global density, average over neighbors
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compute 3 all entropy/atom 0.25 7.75 avg yes 5.
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# Local density, average over neighbors
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compute 4 all entropy/atom 0.25 7.75 avg yes 5. local yes
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dump myDump all custom 500 dump.interface id type x y z c_1 c_2 c_3 c_4
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fix 1 all nph x 1. 1. 10.
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fix 2 all temp/csvr 350. 350. 0.1 64582
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run 1000
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WARNING: More than one compute entropy/atom (src/USER-MISC/compute_entropy_atom.cpp:136)
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WARNING: More than one compute entropy/atom (src/USER-MISC/compute_entropy_atom.cpp:136)
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WARNING: More than one compute entropy/atom (src/USER-MISC/compute_entropy_atom.cpp:136)
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WARNING: More than one compute entropy/atom (src/USER-MISC/compute_entropy_atom.cpp:136)
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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 = 13.2
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ghost atom cutoff = 13.2
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binsize = 6.6, bins = 21 6 6
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5 neighbor lists, perpetual/occasional/extra = 3 2 0
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(1) pair eam/fs, perpetual
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attributes: half, newton on
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pair build: half/bin/newton/tri
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stencil: half/bin/3d/newton/tri
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bin: standard
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(2) compute entropy/atom, occasional, copy from (4)
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attributes: full, newton on
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pair build: copy
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stencil: none
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bin: none
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(3) compute entropy/atom, occasional, copy from (4)
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attributes: full, newton on
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pair build: copy
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stencil: none
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bin: none
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(4) compute entropy/atom, perpetual
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attributes: full, newton on, ghost
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pair build: full/bin/ghost
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stencil: full/ghost/bin/3d
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bin: standard
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(5) compute entropy/atom, perpetual, copy from (4)
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attributes: full, newton on, ghost
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pair build: copy
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stencil: none
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bin: none
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Setting up Verlet run ...
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Unit style : metal
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Current step : 0
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Time step : 0.002
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Per MPI rank memory allocation (min/avg/max) = 58.81 | 58.81 | 58.81 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 346.29871 -4285.222 0 -4101.9191 594.65353 165399.75
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500 359.33769 -4285.2472 0 -4095.0424 472.02043 165847.09
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1000 348.99683 -4276.2282 0 -4091.4971 149.38771 166965.86
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Loop time of 20.309 on 1 procs for 1000 steps with 4096 atoms
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Performance: 8.509 ns/day, 2.821 hours/ns, 49.239 timesteps/s
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99.4% 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 | 17.851 | 17.851 | 17.851 | 0.0 | 87.89
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Bond | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00
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Neigh | 1.5377 | 1.5377 | 1.5377 | 0.0 | 7.57
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Comm | 0.083142 | 0.083142 | 0.083142 | 0.0 | 0.41
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Output | 0.59598 | 0.59598 | 0.59598 | 0.0 | 2.93
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Modify | 0.20727 | 0.20727 | 0.20727 | 0.0 | 1.02
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Other | | 0.03411 | | | 0.17
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Nlocal: 4096 ave 4096 max 4096 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 11116 ave 11116 max 11116 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 486987 ave 486987 max 486987 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 973974 ave 973974 max 973974 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 973974
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Ave neighs/atom = 237.787
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Ave special neighs/atom = 0
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Neighbor list builds = 13
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Dangerous builds = 0
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Total wall time: 0:00:20
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