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 = 3.1409628 3.1409628 3.1409628 Created orthogonal box = (0.0000000 -32.031661 0.0000000) to (27.740232 32.031661 5.4403072) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9790161 4.9279479 5.4403072 Created 312 atoms using lattice units in orthogonal box = (0.0000000 -32.031661 0.0000000) to (27.740232 32.031661 5.4403072) create_atoms CPU = 0.001 seconds 312 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9790161 4.9279479 5.4403072 Created 316 atoms using lattice units in orthogonal box = (0.0000000 -32.031661 0.0000000) to (27.740232 32.031661 5.4403072) create_atoms CPU = 0.001 seconds 316 atoms in group lower Displacing atoms ... 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 5 12 1 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 11.54372 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 626 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_666830945336_004#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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 5 12 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 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) = 5.371 | 5.371 | 5.371 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3320.7461 0 -3320.7461 262959.87 311 0 -4233.1955 0 -4233.1955 18713.406 Loop time of 6.87147 on 1 procs for 311 steps with 626 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3320.74605680055 -4233.19234620112 -4233.19545831435 Force two-norm initial, final = 929.06675 0.31788290 Force max component initial, final = 200.30445 0.060217265 Final line search alpha, max atom move = 1.0000000 0.060217265 Iterations, force evaluations = 311 583 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6735 | 6.6735 | 6.6735 | 0.0 | 97.12 Neigh | 0.13457 | 0.13457 | 0.13457 | 0.0 | 1.96 Comm | 0.040618 | 0.040618 | 0.040618 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02282 | | | 0.33 Nlocal: 626.000 ave 626 max 626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7561.00 ave 7561 max 7561 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: 258676.0 ave 258676 max 258676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258676 Ave neighs/atom = 413.22045 Neighbor list builds = 10 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 5 12 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step Temp E_pair E_mol TotEng Press Volume 311 0 -4233.1955 0 -4233.1955 18713.406 9668.141 407 0 -4256.7097 0 -4256.7097 -46.544618 9699.4652 Loop time of 1.58962 on 1 procs for 96 steps with 626 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 = -4233.1954583143 -4256.70625240061 -4256.70968834519 Force two-norm initial, final = 1058.2300 6.0868726 Force max component initial, final = 724.76608 3.0189014 Final line search alpha, max atom move = 6.4886885e-05 0.00019588711 Iterations, force evaluations = 96 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5178 | 1.5178 | 1.5178 | 0.0 | 95.48 Neigh | 0.029812 | 0.029812 | 0.029812 | 0.0 | 1.88 Comm | 0.0080817 | 0.0080817 | 0.0080817 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03391 | | | 2.13 Nlocal: 626.000 ave 626 max 626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7614.00 ave 7614 max 7614 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: 258270.0 ave 258270 max 258270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258270 Ave neighs/atom = 412.57188 Neighbor list builds = 2 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 5 11 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 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) = 5.510 | 5.510 | 5.510 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4256.7097 0 -4256.7097 -46.544618 Loop time of 1.513e-06 on 1 procs for 0 steps with 626 atoms 132.2% 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 | | 1.513e-06 | | |100.00 Nlocal: 626.000 ave 626 max 626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7614.00 ave 7614 max 7614 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: 258380.0 ave 258380 max 258380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258380 Ave neighs/atom = 412.74760 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 5 11 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 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) = 5.510 | 5.510 | 5.510 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 -4256.7097 -4256.7097 28.132241 61.898012 5.5701483 -46.544618 -46.544618 505.71488 -303.99428 -341.35445 2.5459274 3682.2173 Loop time of 1.847e-06 on 1 procs for 0 steps with 626 atoms 216.6% 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 | | 1.847e-06 | | |100.00 Nlocal: 626.000 ave 626 max 626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7614.00 ave 7614 max 7614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129190.0 ave 129190 max 129190 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 258380.0 ave 258380 max 258380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258380 Ave neighs/atom = 412.74760 Neighbor list builds = 0 Dangerous builds = 0 626 -4256.70968834516 eV 2.54592736754484 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09