183 lines
10 KiB
Groff
183 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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12 atoms in group vacancy
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42 atoms in group transition
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1993 atoms in group bulk
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Setting atom values ...
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12 settings made for apip/lambda
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Setting atom values ...
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42 settings made for apip/lambda
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Setting atom values ...
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1993 settings made for apip/lambda
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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: const 0.5
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lambda: const 0
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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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2 neighbor lists, perpetual/occasional/extra = 2 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
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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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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) = 11.08 | 11.08 | 11.08 Mbytes
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Step TotEng c_lambda_types[1] c_lambda_types[2] c_lambda_types[3]
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0 -7408.6798 1993 42 12
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1 -7408.6798 1993 42 12
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2 -7408.6798 1993 42 12
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3 -7408.6798 1993 42 12
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10 -7408.6799 1993 42 12
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11 -7408.68 1993 42 12
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12 -7408.68 1993 42 12
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Loop time of 1.65093 on 1 procs for 100 steps with 2047 atoms
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Performance: 5.233 ns/day, 4.586 hours/ns, 60.572 timesteps/s, 123.991 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 | 1.6272 | 1.6272 | 1.6272 | 0.0 | 98.56
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.012716 | 0.012716 | 0.012716 | 0.0 | 0.77
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Output | 0.0078409 | 0.0078409 | 0.0078409 | 0.0 | 0.47
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Modify | 0.0013654 | 0.0013654 | 0.0013654 | 0.0 | 0.08
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Other | | 0.001839 | | | 0.11
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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: 648022 ave 648022 max 648022 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 648022
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Ave neighs/atom = 316.57157
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Neighbor list builds = 0
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Dangerous builds = 0
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Total wall time: 0:00:01
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