198 lines
6.0 KiB
Groff
198 lines
6.0 KiB
Groff
LAMMPS (4 Feb 2025 - Development - )
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Reading data file ...
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orthogonal box = (0 0 0) to (28.92 28.92 28.92)
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1 by 2 by 2 MPI processor grid
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reading atoms ...
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2047 atoms
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reading velocities ...
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2047 velocities
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read_data CPU = 0.041 seconds
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ACE version: 2023.11.25
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Recursive evaluator is used by ACE
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Loading ../../../potentials/Cu-PBE-core-rep.ace
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Total number of basis functions
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Cu: 16 (r=1) 726 (r>1)
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Mapping LAMMPS atom type #1(Cu) -> ACE species type #0
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atomic load lambda:
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fast potential: extract eam/apip:time_per_atom
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precise potential: extract pace/apip:time_per_atom
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lambda_input: extract lambda_input:time_per_atom
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lambda: extract lambda_zone:time_per_atom
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CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
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Your simulation uses code contributions which should be cited:
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- fix lambda command: doi.org/10.1063/5.0245877
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The log file lists these citations in BibTeX format.
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CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
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Neighbor list info ...
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update: every = 1 steps, delay = 0 steps, check = yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 14
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ghost atom cutoff = 14
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binsize = 7, bins = 5 5 5
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5 neighbor lists, perpetual/occasional/extra = 5 0 0
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(1) pair eam/fs/apip, 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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(2) pair pace/apip, perpetual, trim from (4)
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attributes: full, newton on, cut 9.4
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pair build: trim
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stencil: none
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bin: none
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(3) pair lambda_input/csp, perpetual, trim from (2)
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attributes: full, newton on, cut 8
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pair build: trim
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stencil: none
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bin: none
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(4) pair lambda/zone, perpetual
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attributes: full, newton on, ghost, cut 14
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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) fix lambda_thermostat, perpetual, copy from (1)
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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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Setting up Verlet run ...
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Unit style : metal
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Current step : 0
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Time step : 0.001
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Per MPI rank memory allocation (min/avg/max) = 61.44 | 61.63 | 62.2 Mbytes
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Step TotEng
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0 -7409.9869
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Loop time of 11.8395 on 4 procs for 100 steps with 2047 atoms
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Performance: 0.730 ns/day, 32.887 hours/ns, 8.446 timesteps/s, 17.290 katom-step/s
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99.2% 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 | 8.1066 | 9.7912 | 11.642 | 53.8 | 82.70
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.057574 | 1.9086 | 3.5932 | 121.8 | 16.12
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Output | 0.022525 | 0.027196 | 0.031414 | 2.2 | 0.23
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Modify | 0.10334 | 0.10795 | 0.11223 | 1.2 | 0.91
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Other | | 0.004525 | | | 0.04
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Nlocal: 511.75 ave 529 max 502 min
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Histogram: 1 1 0 1 0 0 0 0 0 1
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Nghost: 7684.25 ave 7693 max 7668 min
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Histogram: 1 0 0 0 0 0 0 1 1 1
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Neighs: 0 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: 490648 ave 507159 max 481313 min
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Histogram: 1 1 0 1 0 0 0 0 0 1
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Total # of neighbors = 1962590
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Ave neighs/atom = 958.76404
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Neighbor list builds = 0
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Dangerous builds = 0
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Total wall time: 0:00:13
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