LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.8599998 2.8599998 2.8599998 Created orthogonal box = (0.0000000 -31.329728 0.0000000) to (6.3951540 31.329728 7.0055402) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.8370924 4.1772971 4.6703601 Created 120 atoms using lattice units in orthogonal box = (0.0000000 -31.329728 0.0000000) to (6.3951540 31.329728 7.0055402) create_atoms CPU = 0.002 seconds 120 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.8370924 4.1772971 4.6703601 Created 122 atoms using lattice units in orthogonal box = (0.0000000 -31.329728 0.0000000) to (6.3951540 31.329728 7.0055402) create_atoms CPU = 0.001 seconds 122 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 3 24 3 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 5.4399999999999995 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 240 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_857282754307_003#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 3 24 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.4399999999999995 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.392 | 4.392 | 4.392 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -334.62984 0 -334.62984 43804.608 45 0 -362.58236 0 -362.58236 13891.644 Loop time of 0.102876 on 1 procs for 45 steps with 240 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -334.629835435446 -362.58216528299 -362.58235584082 Force two-norm initial, final = 75.797030 0.051341760 Force max component initial, final = 26.578910 0.013818835 Final line search alpha, max atom move = 1.0000000 0.013818835 Iterations, force evaluations = 45 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097833 | 0.097833 | 0.097833 | 0.0 | 95.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027896 | 0.0027896 | 0.0027896 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002253 | | | 2.19 Nlocal: 240.000 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1663.00 ave 1663 max 1663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13932.0 ave 13932 max 13932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13932 Ave neighs/atom = 58.050000 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 3 24 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.4399999999999995 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.392 | 4.392 | 4.392 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -362.58236 0 -362.58236 13891.644 2807.2382 66 0 -363.04339 0 -363.04339 -30.574719 2836.9038 Loop time of 0.0384039 on 1 procs for 21 steps with 240 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -362.582355840821 -363.043316530795 -363.043389636473 Force two-norm initial, final = 58.757116 0.57804813 Force max component initial, final = 57.748973 0.37007218 Final line search alpha, max atom move = 0.011636050 0.0043061783 Iterations, force evaluations = 21 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031415 | 0.031415 | 0.031415 | 0.0 | 81.80 Neigh | 0.0026462 | 0.0026462 | 0.0026462 | 0.0 | 6.89 Comm | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 2.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003337 | | | 8.69 Nlocal: 240.000 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1707.00 ave 1707 max 1707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13792.0 ave 13792 max 13792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13792 Ave neighs/atom = 57.466667 Neighbor list builds = 1 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 3 24 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.4399999999999995 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional 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) = 4.530 | 4.530 | 4.530 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -363.04339 0 -363.04339 -30.574719 Loop time of 7.869e-06 on 1 procs for 0 steps with 240 atoms 152.5% CPU use with 1 MPI tasks x 1 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 | | 7.869e-06 | | |100.00 Nlocal: 240.000 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1707.00 ave 1707 max 1707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13792.0 ave 13792 max 13792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13792 Ave neighs/atom = 57.466667 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 3 24 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.4399999999999995 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional 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) = 4.530 | 4.530 | 4.530 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -363.04339 -363.04339 6.3695872 63.739174 6.9875817 -30.574719 -30.574719 -73.367625 -212.60427 194.24774 2.3258926 280.28804 Loop time of 6.655e-06 on 1 procs for 0 steps with 240 atoms 225.4% CPU use with 1 MPI tasks x 1 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 | | 6.655e-06 | | |100.00 Nlocal: 240.000 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1707.00 ave 1707 max 1707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6896.00 ave 6896 max 6896 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13792.0 ave 13792 max 13792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13792 Ave neighs/atom = 57.466667 Neighbor list builds = 0 Dangerous builds = 0 240 -363.043389636473 eV 2.32589259609968 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00