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 = 3.4919386 3.4919386 3.4919386 Created orthogonal box = (0.0000000 -70.013151 0.0000000) to (40.422112 70.013151 6.0482150) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4298359 5.5731861 6.0482150 Created 1607 atoms using lattice units in orthogonal box = (0.0000000 -70.013151 0.0000000) to (40.422112 70.013151 6.0482150) create_atoms CPU = 0.004 seconds 1607 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4298359 5.5731861 6.0482150 Created 1609 atoms using lattice units in orthogonal box = (0.0000000 -70.013151 0.0000000) to (40.422112 70.013151 6.0482150) create_atoms CPU = 0.003 seconds 1609 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 = 6.8534175 ghost atom cutoff = 6.8534175 binsize = 3.4267087, bins = 12 41 2 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 6.853417482829597 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 1 atoms, new total = 3215 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_108408461881_001#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 = 6.8534175 ghost atom cutoff = 6.8534175 binsize = 3.4267087, bins = 12 41 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.853417482829597 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) = 6.649 | 6.649 | 6.649 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13202.233 0 -13202.233 65559.248 141 0 -14237.766 0 -14237.766 7263.744 Loop time of 9.81841 on 1 procs for 141 steps with 3215 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13202.2327306358 -14237.7523427334 -14237.7655901388 Force two-norm initial, final = 1187.1673 0.48587893 Force max component initial, final = 249.66024 0.13956652 Final line search alpha, max atom move = 0.56642928 0.079054562 Iterations, force evaluations = 141 262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6475 | 9.6475 | 9.6475 | 0.0 | 98.26 Neigh | 0.084066 | 0.084066 | 0.084066 | 0.0 | 0.86 Comm | 0.040582 | 0.040582 | 0.040582 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04628 | | | 0.47 Nlocal: 3215.00 ave 3215 max 3215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12514.0 ave 12514 max 12514 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: 428138.0 ave 428138 max 428138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428138 Ave neighs/atom = 133.16890 Neighbor list builds = 3 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 = 6.8534175 ghost atom cutoff = 6.8534175 binsize = 3.4267087, bins = 12 41 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.853417482829597 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.648 | 6.648 | 6.648 Mbytes Step Temp E_pair E_mol TotEng Press Volume 141 0 -14237.766 0 -14237.766 7263.744 34233.858 146 0 -14238.415 0 -14238.415 150.85159 34367.685 Loop time of 0.262995 on 1 procs for 5 steps with 3215 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14237.7655901387 -14238.4129043996 -14238.414642177 Force two-norm initial, final = 333.37931 7.1190051 Force max component initial, final = 306.58145 6.3159227 Final line search alpha, max atom move = 6.9590379e-05 0.00043952745 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25769 | 0.25769 | 0.25769 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00074561 | 0.00074561 | 0.00074561 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004558 | | | 1.73 Nlocal: 3215.00 ave 3215 max 3215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12494.0 ave 12494 max 12494 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: 428000.0 ave 428000 max 428000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428000 Ave neighs/atom = 133.12597 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 = 6.8534175 ghost atom cutoff = 6.8534175 binsize = 3.4267087, bins = 12 42 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.853417482829597 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) = 6.787 | 6.787 | 6.787 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14238.415 0 -14238.415 150.85159 Loop time of 2.524e-06 on 1 procs for 0 steps with 3215 atoms 158.5% 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 | | 2.524e-06 | | |100.00 Nlocal: 3215.00 ave 3215 max 3215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12491.0 ave 12491 max 12491 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: 427792.0 ave 427792 max 427792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427792 Ave neighs/atom = 133.06128 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 = 6.8534175 ghost atom cutoff = 6.8534175 binsize = 3.4267087, bins = 12 42 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.853417482829597 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) = 6.787 | 6.787 | 6.787 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 -14238.415 -14238.415 40.442319 140.59297 6.0443644 150.85159 150.85159 6.7756687 295.6316 150.1475 2.2258478 1036.6846 Loop time of 2.711e-06 on 1 procs for 0 steps with 3215 atoms 258.2% 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 | | 2.711e-06 | | |100.00 Nlocal: 3215.00 ave 3215 max 3215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12491.0 ave 12491 max 12491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213896.0 ave 213896 max 213896 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427792.0 ave 427792 max 427792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427792 Ave neighs/atom = 133.06128 Neighbor list builds = 0 Dangerous builds = 0 3215 -14238.414642177 eV 2.22584784159965 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10