198 lines
10 KiB
Groff
198 lines
10 KiB
Groff
LAMMPS (2 Apr 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 1 by 1 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 = 0.009 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 = 9.4
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ghost atom cutoff = 9.4
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binsize = 4.7, bins = 7 7 7
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5 neighbor lists, perpetual/occasional/extra = 5 0 0
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(1) pair eam/fs/apip, perpetual, trim from (3)
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attributes: full, newton on, cut 7.50679
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pair build: trim
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stencil: none
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bin: none
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(2) pair pace/apip, perpetual
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attributes: full, newton on, cut 9.4
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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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(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
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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 (2)
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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) = 52.93 | 52.93 | 52.93 Mbytes
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Step TotEng c_lambda_types[1] c_lambda_types[2] c_lambda_types[3]
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0 -7408.7649 1993 42 12
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1 -7408.7649 1993 42 12
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2 -7408.7649 1993 42 12
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3 -7408.765 1993 42 12
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4 -7408.765 1993 42 12
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100 -7408.7651 1993 42 12
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Loop time of 2.22278 on 1 procs for 100 steps with 2047 atoms
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Performance: 3.887 ns/day, 6.174 hours/ns, 44.989 timesteps/s, 92.092 katom-step/s
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99.8% 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 | 2.0932 | 2.0932 | 2.0932 | 0.0 | 94.17
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.012523 | 0.012523 | 0.012523 | 0.0 | 0.56
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Output | 0.0093062 | 0.0093062 | 0.0093062 | 0.0 | 0.42
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Modify | 0.10558 | 0.10558 | 0.10558 | 0.0 | 4.75
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Other | | 0.002148 | | | 0.10
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Nlocal: 2047 ave 2047 max 2047 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 7790 ave 7790 max 7790 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 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: 291196 ave 291196 max 291196 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 291196
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Ave neighs/atom = 142.25501
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Neighbor list builds = 0
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Dangerous builds = 0
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Total wall time: 0:00:02
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