109 lines
4.6 KiB
Groff
109 lines
4.6 KiB
Groff
LAMMPS (2 Apr 2025 - Development - )
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Reading data file ...
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orthogonal box = (0 0 -1.1656272) to (36.15 36.15 362.81506)
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1 by 1 by 4 MPI processor grid
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reading atoms ...
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40200 atoms
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reading velocities ...
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40200 velocities
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read_data CPU = 0.134 seconds
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200 atoms in group group_ignore_csp
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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/apip:time_per_atom
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lambda: extract lambda/zone/apip: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 = 6 6 52
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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/apip, 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/apip, 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/apip, 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) = 298.1 | 306.3 | 314.5 Mbytes
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Step f_balance S/CPU f_weight_atom[1] f_weight_atom[2] f_weight_atom[3] f_weight_atom[4]
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0 1 0 0 0 0 0
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10 1.000245 0.23168829 2.8965377e-05 0.0016346261 1.8194173e-05 2.8621987e-05
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20 1.0001156 0.23012235 4.2703387e-05 0.0022174634 2.4522315e-05 4.0198928e-05
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30 1.0003479 0.24170843 4.2900821e-05 0.0022358654 2.4496934e-05 4.0262644e-05
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40 1.0000952 0.34743014 4.4687983e-05 0.0022336389 2.4626704e-05 2.8362965e-05
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50 1.000399 0.23273413 4.4278568e-05 0.0022319529 2.4645291e-05 4.0394287e-05
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60 1.000137 0.23531789 4.5212176e-05 0.0022671271 2.4758267e-05 4.0607561e-05
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70 1.0001901 0.34359487 4.5647742e-05 0.0022386998 2.473236e-05 2.8357019e-05
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80 1.0003173 0.23324348 4.5372627e-05 0.0022272881 2.4704053e-05 4.0760615e-05
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90 1.0009828 0.2360927 4.5867574e-05 0.0022616272 2.4715122e-05 4.0548519e-05
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100 1.0005337 0.34332801 4.6171376e-05 0.0022394199 2.4724815e-05 2.8552653e-05
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Loop time of 385.695 on 4 procs for 100 steps with 40200 atoms
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Performance: 0.022 ns/day, 1071.376 hours/ns, 0.259 timesteps/s, 10.423 katom-step/s
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98.9% 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 | 80.949 | 145.84 | 287.45 | 683.6 | 37.81
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Neigh | 21.125 | 61.121 | 98.27 | 452.7 | 15.85
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Comm | 23.839 | 129.54 | 261.28 | 833.4 | 33.59
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Output | 0.10319 | 2.5231 | 8.6153 | 222.9 | 0.65
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Modify | 5.3228 | 13.101 | 29.2 | 267.2 | 3.40
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Other | | 33.57 | | | 8.70
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Nlocal: 10050 ave 16825 max 3772 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Nghost: 27618.8 ave 41748 max 12149 min
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Histogram: 1 1 0 0 0 0 0 0 0 2
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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: 9.49222e+06 ave 1.58445e+07 max 3.337e+06 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Total # of neighbors = 37968882
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Ave neighs/atom = 944.49955
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Neighbor list builds = 10
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Dangerous builds = 0
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Total wall time: 0:06:27
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