125 lines
4.3 KiB
Plaintext
125 lines
4.3 KiB
Plaintext
LAMMPS (30 Mar 2018)
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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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4 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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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 (../compute_entropy_atom.cpp:138)
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WARNING: More than one compute entropy/atom (../compute_entropy_atom.cpp:138)
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WARNING: More than one compute entropy/atom (../compute_entropy_atom.cpp:138)
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WARNING: More than one compute entropy/atom (../compute_entropy_atom.cpp:138)
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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 = 5 0 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, 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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(3) compute entropy/atom, perpetual, copy from (2)
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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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(4) compute entropy/atom, perpetual, copy from (2)
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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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(5) compute entropy/atom, perpetual, copy from (2)
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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) = 25.68 | 25.69 | 25.69 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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500 359.33758 -4285.247 0 -4095.0423 471.98587 165847.18
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1000 348.99659 -4276.2274 0 -4091.4964 149.27188 166966.18
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Loop time of 5.3437 on 4 procs for 1000 steps with 4096 atoms
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Performance: 32.337 ns/day, 0.742 hours/ns, 187.136 timesteps/s
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99.8% CPU use with 4 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 | 4.2832 | 4.3257 | 4.3839 | 1.8 | 80.95
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Bond | 0.00018309 | 0.00019825 | 0.00021418 | 0.0 | 0.00
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Neigh | 0.42195 | 0.42512 | 0.42739 | 0.3 | 7.96
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Comm | 0.051679 | 0.1101 | 0.14916 | 10.8 | 2.06
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Output | 0.40909 | 0.4091 | 0.40911 | 0.0 | 7.66
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Modify | 0.060869 | 0.061921 | 0.06327 | 0.4 | 1.16
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Other | | 0.01161 | | | 0.22
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Nlocal: 1024 ave 1040 max 1001 min
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Histogram: 1 0 0 0 0 0 2 0 0 1
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Nghost: 4614.25 ave 4700 max 4540 min
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Histogram: 1 1 0 0 0 0 0 1 0 1
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Neighs: 121747 ave 126398 max 116931 min
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Histogram: 1 0 0 1 0 0 1 0 0 1
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FullNghs: 243494 ave 252523 max 233842 min
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Histogram: 1 0 0 1 0 0 1 0 0 1
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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: 0:00:05
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