202 lines
7.5 KiB
Groff
202 lines
7.5 KiB
Groff
LAMMPS (2 Apr 2025 - Development - )
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Reading data file ...
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orthogonal box = (0 0 0) to (7.23 7.23 7.23)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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31 atoms
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reading velocities ...
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31 velocities
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read_data CPU = 0.002 seconds
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ACE version: 2023.11.25
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Recursive evaluator is used
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Loading Cu-1.yace
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Total number of basis functions
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Cu: 15 (r=1) 9 (r>1)
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Mapping LAMMPS atom type #1(Cu) -> ACE species type #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 = 5.9
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ghost atom cutoff = 5.9
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binsize = 2.95, bins = 3 3 3
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair pace, 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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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) = 4.908 | 4.908 | 4.908 Mbytes
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Step PotEng Fnorm Fmax
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0 -98.699376 49.367618 19.563052
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Loop time of 6.74e-07 on 1 procs for 0 steps with 31 atoms
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148.4% 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 | 0 | 0 | 0 | 0.0 | 0.00
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0 | 0 | 0 | 0.0 | 0.00
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Output | 0 | 0 | 0 | 0.0 | 0.00
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Modify | 0 | 0 | 0 | 0.0 | 0.00
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Other | | 6.74e-07 | | |100.00
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Nlocal: 31 ave 31 max 31 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 616 ave 616 max 616 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: 2132 ave 2132 max 2132 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 2132
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Ave neighs/atom = 68.774194
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Neighbor list builds = 0
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Dangerous builds = 0
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ACE version: 2023.11.25
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Recursive evaluator is used by ACE
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Loading Cu-1.yace
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Total number of basis functions
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Cu: 15 (r=1) 9 (r>1)
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Mapping LAMMPS atom type #1(Cu) -> ACE species type #0
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Setting atom values ...
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31 settings made for apip/lambda
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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 = 7.50679
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ghost atom cutoff = 7.50679
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binsize = 3.753395, bins = 2 2 2
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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, cut 7.50679
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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, 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) = 5.564 | 5.564 | 5.564 Mbytes
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Step PotEng Fnorm Fmax
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0 -98.699376 49.367618 19.563052
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Loop time of 5.62e-07 on 1 procs for 0 steps with 31 atoms
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177.9% 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 | 0 | 0 | 0 | 0.0 | 0.00
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0 | 0 | 0 | 0.0 | 0.00
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Output | 0 | 0 | 0 | 0.0 | 0.00
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Modify | 0 | 0 | 0 | 0.0 | 0.00
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Other | | 5.62e-07 | | |100.00
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Nlocal: 31 ave 31 max 31 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 957 ave 957 max 957 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: 4558 ave 4558 max 4558 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 4558
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Ave neighs/atom = 147.03226
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Neighbor list builds = 0
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Dangerous builds = 0
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Setting atom values ...
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31 settings made for apip/lambda
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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) = 5.564 | 5.564 | 5.564 Mbytes
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Step PotEng Fnorm Fmax
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0 -85.025323 53.839249 22.182149
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Loop time of 5.49e-07 on 1 procs for 0 steps with 31 atoms
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182.1% 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 | 0 | 0 | 0 | 0.0 | 0.00
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0 | 0 | 0 | 0.0 | 0.00
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Output | 0 | 0 | 0 | 0.0 | 0.00
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Modify | 0 | 0 | 0 | 0.0 | 0.00
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Other | | 5.49e-07 | | |100.00
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Nlocal: 31 ave 31 max 31 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 957 ave 957 max 957 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: 4558 ave 4558 max 4558 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 4558
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Ave neighs/atom = 147.03226
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Neighbor list builds = 0
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Dangerous builds = 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 = 7.50679
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ghost atom cutoff = 7.50679
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binsize = 3.753395, bins = 2 2 2
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair eam/fs, perpetual
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attributes: half, newton on
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pair build: half/bin/atomonly/newton
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stencil: half/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) = 5.183 | 5.183 | 5.183 Mbytes
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Step PotEng Fnorm Fmax
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0 -85.025323 53.839249 22.182149
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Loop time of 4.77e-07 on 1 procs for 0 steps with 31 atoms
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0.0% 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 | 0 | 0 | 0 | 0.0 | 0.00
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0 | 0 | 0 | 0.0 | 0.00
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Output | 0 | 0 | 0 | 0.0 | 0.00
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Modify | 0 | 0 | 0 | 0.0 | 0.00
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Other | | 4.77e-07 | | |100.00
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Nlocal: 31 ave 31 max 31 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 957 ave 957 max 957 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 2279 ave 2279 max 2279 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 2279
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Ave neighs/atom = 73.516129
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Neighbor list builds = 0
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Dangerous builds = 0
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Total wall time: 0:00:00
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