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 = 0.135 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) = 297.9 | 306.9 | 315.9 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 1.0139303 0 0 0 0 0
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10 2.6176099 0.23789922 3.4933844e-05 0.0018769787 2.0912678e-05 3.414976e-05
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20 2.1242027 0.2259695 4.2800036e-05 0.0022124427 2.4613899e-05 4.0819606e-05
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30 2.1197082 0.22281117 4.3885117e-05 0.0022416604 2.4808124e-05 4.081464e-05
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40 2.1149313 0.2245266 4.3328755e-05 0.0022134411 2.4645468e-05 4.0892224e-05
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50 2.1066618 0.22308398 4.3884622e-05 0.0022085846 2.464161e-05 4.0909229e-05
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60 2.1000306 0.22186291 4.4839801e-05 0.0022299631 2.4816945e-05 4.1173119e-05
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70 2.1062658 0.22406791 4.3740709e-05 0.0022049729 2.4693417e-05 4.0963037e-05
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80 2.1072933 0.22241288 4.4160464e-05 0.0022245226 2.4854938e-05 4.2491144e-05
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90 2.0981181 0.22412189 4.3990788e-05 0.0022086162 2.4710948e-05 4.09478e-05
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100 2.1033304 0.2237968 4.3982714e-05 0.0022112815 2.4658851e-05 4.1060551e-05
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Loop time of 444.499 on 4 procs for 100 steps with 40200 atoms
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Performance: 0.019 ns/day, 1234.721 hours/ns, 0.225 timesteps/s, 9.044 katom-step/s
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99.0% 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 | 67.764 | 146.15 | 378.03 |1107.5 | 32.88
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Neigh | 55.764 | 59.579 | 62.94 | 43.1 | 13.40
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Comm | 0.6589 | 153.57 | 302.72 |1199.1 | 34.55
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Output | 0.0032423 | 6.1068 | 24.01 | 418.3 | 1.37
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Modify | 8.0892 | 16.162 | 38.588 | 322.6 | 3.64
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Other | | 62.93 | | | 14.16
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Nlocal: 10050 ave 10180 max 10000 min
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Histogram: 2 1 0 0 0 0 0 0 0 1
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Nghost: 27854.5 ave 30385 max 25525 min
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Histogram: 2 0 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 9.76687e+06 max 9.29466e+06 min
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Histogram: 2 0 0 0 0 0 1 0 0 1
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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: 0:07:25
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