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 = 0.161 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 1.0018226 0.21929744 4.2082278e-05 0.0022147425 2.472285e-05 4.0694771e-05
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20 1.002451 0.38193369 4.9389333e-05 0.0023722824 2.4776133e-05 2.168819e-05
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30 1.0004234 0.39492198 4.8977088e-05 0.002249832 2.4610967e-05 2.1465621e-05
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40 1.0012276 0.39068387 4.9886201e-05 0.0022529811 2.4663509e-05 2.1540032e-05
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50 1.0013752 0.39170654 5.0527084e-05 0.002253323 2.4721079e-05 2.153442e-05
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60 1.0007053 0.3758265 5.0935226e-05 0.0022581901 2.4772692e-05 2.1596641e-05
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70 1.0003982 0.38524379 5.1685387e-05 0.002263544 2.495032e-05 2.1714264e-05
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80 1.0022848 0.38409158 5.1897166e-05 0.0022557711 2.4755235e-05 2.1595246e-05
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90 1.0012911 0.38122934 5.2440631e-05 0.0022574019 2.4795351e-05 2.1615786e-05
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100 1.0005279 0.37983246 5.2871808e-05 0.0022583136 2.484618e-05 2.1569403e-05
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Loop time of 279.389 on 4 procs for 100 steps with 40200 atoms
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Performance: 0.031 ns/day, 776.081 hours/ns, 0.358 timesteps/s, 14.389 katom-step/s
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98.6% 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 | 148.19 | 155.34 | 175.77 | 94.7 | 55.60
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Neigh | 87.542 | 87.924 | 88.444 | 3.6 | 31.47
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Comm | 4.9019 | 18.932 | 33.429 | 322.2 | 6.78
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Output | 0.01326 | 0.04615 | 0.075485 | 10.3 | 0.02
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Modify | 9.5358 | 10.391 | 12.424 | 36.6 | 3.72
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Other | | 6.756 | | | 2.42
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Nlocal: 10050 ave 10283 max 9838 min
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Histogram: 1 0 1 0 0 0 1 0 0 1
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Nghost: 52763 ave 52975 max 52530 min
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Histogram: 1 0 0 1 0 0 0 1 0 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: 9.49222e+06 ave 9.71459e+06 max 9.29015e+06 min
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Histogram: 1 0 1 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: 0:04:48
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