LAMMPS (2 Apr 2025 - Development - ) Reading data file ... orthogonal box = (0 0 0) to (7.23 7.23 7.23) 1 by 1 by 1 MPI processor grid reading atoms ... 31 atoms reading velocities ... 31 velocities read_data CPU = 0.002 seconds ACE version: 2023.11.25 Recursive evaluator is used Loading Cu-1.yace Total number of basis functions Cu: 15 (r=1) 9 (r>1) Mapping LAMMPS atom type #1(Cu) -> ACE species type #0 Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair pace, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.908 | 4.908 | 4.908 Mbytes Step PotEng Fnorm Fmax 0 -98.699376 49.367618 19.563052 Loop time of 7.11e-07 on 1 procs for 0 steps with 31 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 31 ave 31 max 31 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 616 ave 616 max 616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2132 ave 2132 max 2132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2132 Ave neighs/atom = 68.774194 Neighbor list builds = 0 Dangerous builds = 0 ACE version: 2023.11.25 Recursive evaluator is used by ACE Loading Cu-1.yace Total number of basis functions Cu: 15 (r=1) 9 (r>1) Mapping LAMMPS atom type #1(Cu) -> ACE species type #0 Setting atom values ... 31 settings made for lambda Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.753395, bins = 2 2 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair eam/fs/apip, perpetual attributes: full, newton on, cut 7.50679 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair pace/apip, perpetual, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.564 | 5.564 | 5.564 Mbytes Step PotEng Fnorm Fmax 0 -98.699376 49.367618 19.563052 Loop time of 5.67e-07 on 1 procs for 0 steps with 31 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.67e-07 | | |100.00 Nlocal: 31 ave 31 max 31 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 957 ave 957 max 957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4558 ave 4558 max 4558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4558 Ave neighs/atom = 147.03226 Neighbor list builds = 0 Dangerous builds = 0 Setting atom values ... 31 settings made for lambda Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.564 | 5.564 | 5.564 Mbytes Step PotEng Fnorm Fmax 0 -85.025323 53.839249 22.182149 Loop time of 5.36e-07 on 1 procs for 0 steps with 31 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.36e-07 | | |100.00 Nlocal: 31 ave 31 max 31 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 957 ave 957 max 957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4558 ave 4558 max 4558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4558 Ave neighs/atom = 147.03226 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.753395, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eam/fs, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.183 | 5.183 | 5.183 Mbytes Step PotEng Fnorm Fmax 0 -85.025323 53.839249 22.182149 Loop time of 5.03e-07 on 1 procs for 0 steps with 31 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.03e-07 | | |100.00 Nlocal: 31 ave 31 max 31 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 957 ave 957 max 957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2279 ave 2279 max 2279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2279 Ave neighs/atom = 73.516129 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00