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 = 0.851 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: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 = 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, 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, 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, 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 2.5936737 1.6405928 6.7824918e-06 0.00027531978 2.814652e-06 5.9865269e-06
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20 2.2558534 1.5527601 6.4904884e-06 0.00029719004 3.0359118e-06 6.7329455e-06
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30 2.1128983 1.7144878 5.9457369e-06 0.00028945144 3.1335213e-06 5.2179065e-06
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40 2.1152337 1.6830798 5.989262e-06 0.00029175311 3.1649722e-06 6.0691653e-06
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50 2.2297953 1.3546017 7.3810871e-06 0.00033032216 3.5174346e-06 7.4769821e-06
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60 2.0952565 1.3215714 7.6969247e-06 0.00037389329 4.1371414e-06 6.8809259e-06
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70 2.1496717 1.2703756 7.8880654e-06 0.00037854516 4.1491207e-06 8.9745666e-06
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80 2.1004757 1.35167 7.4906788e-06 0.00036672479 4.0278388e-06 6.6668909e-06
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90 2.100907 1.3516626 7.5277653e-06 0.00036663236 4.0151159e-06 6.6169414e-06
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100 2.0989737 1.3387615 7.5571579e-06 0.00036855287 4.049062e-06 6.6754202e-06
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Loop time of 69.3965 on 4 procs for 100 steps with 40200 atoms
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Performance: 0.125 ns/day, 192.768 hours/ns, 1.441 timesteps/s, 57.928 katom-step/s
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99.8% 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 | 10.345 | 22.59 | 58.791 | 439.8 | 32.55
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Neigh | 8.2397 | 8.843 | 9.4357 | 17.7 | 12.74
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Comm | 0.18526 | 24.065 | 47.415 | 472.2 | 34.68
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Output | 0.00050178 | 0.90609 | 3.5672 | 161.4 | 1.31
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Modify | 1.427 | 2.7563 | 6.0058 | 114.3 | 3.97
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Other | | 10.24 | | | 14.75
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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: 0:01:13
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