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 = 3.0829274 3.0829274 3.0829274 Created orthogonal box = (0.0000000 -55.495776 0.0000000) to (39.239259 55.495776 4.3599177) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3287883 5.1382123 4.3599177 Created 650 atoms using lattice units in orthogonal box = (0.0000000 -55.495776 0.0000000) to (39.239259 55.495776 4.3599177) create_atoms CPU = 0.001 seconds 650 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3287883 5.1382123 4.3599177 Created 650 atoms using lattice units in orthogonal box = (0.0000000 -55.495776 0.0000000) to (39.239259 55.495776 4.3599177) create_atoms CPU = 0.001 seconds 650 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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 12 34 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, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 5 atoms, new total = 1295 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_152208847456_000#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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 12 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 6.194 | 6.194 | 6.194 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8059.3941 0 -8059.3941 62849.906 178 0 -8413.1876 0 -8413.1876 -190.02568 Loop time of 47.5 on 1 procs for 178 steps with 1295 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 = -8059.39414136752 -8413.17984318531 -8413.18755057082 Force two-norm initial, final = 567.97445 0.43543206 Force max component initial, final = 152.07885 0.14406296 Final line search alpha, max atom move = 1.0000000 0.14406296 Iterations, force evaluations = 178 334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.409 | 47.409 | 47.409 | 0.0 | 99.81 Neigh | 0.065841 | 0.065841 | 0.065841 | 0.0 | 0.14 Comm | 0.01596 | 0.01596 | 0.01596 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009378 | | | 0.02 Nlocal: 1295.00 ave 1295 max 1295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7428.00 ave 7428 max 7428 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: 94516.0 ave 94516 max 94516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94516 Ave neighs/atom = 72.985328 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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 12 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.575 | 6.575 | 6.575 Mbytes Step Temp E_pair E_mol TotEng Press Volume 178 0 -8413.1876 0 -8413.1876 -190.02568 18988.428 183 0 -8413.7509 0 -8413.7509 -1888.8038 19002.771 Loop time of 1.06214 on 1 procs for 5 steps with 1295 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 = -8413.18755057084 -8413.74465097494 -8413.75087843184 Force two-norm initial, final = 205.39458 1.9650136 Force max component initial, final = 178.48382 1.3073988 Final line search alpha, max atom move = 5.8605410e-05 7.6620644e-05 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0609 | 1.0609 | 1.0609 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002641 | 0.0002641 | 0.0002641 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009375 | | | 0.09 Nlocal: 1295.00 ave 1295 max 1295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7412.00 ave 7412 max 7412 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: 96022.0 ave 96022 max 96022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96022 Ave neighs/atom = 74.148263 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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 12 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/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) = 6.713 | 6.713 | 6.713 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8413.7509 0 -8413.7509 -1888.8038 Loop time of 2.2e-06 on 1 procs for 0 steps with 1295 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 1295.00 ave 1295 max 1295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7412.00 ave 7412 max 7412 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: 95856.0 ave 95856 max 95856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95856 Ave neighs/atom = 74.020077 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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 12 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/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) = 6.713 | 6.713 | 6.713 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 -8413.7509 -8413.7509 39.408828 110.99155 4.344437 -1888.8038 -1888.8038 110.70678 -5859.0108 81.892656 2.4424196 2460.5486 Loop time of 2e-06 on 1 procs for 0 steps with 1295 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 1295.00 ave 1295 max 1295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7412.00 ave 7412 max 7412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47928.0 ave 47928 max 47928 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 95856.0 ave 95856 max 95856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95856 Ave neighs/atom = 74.020077 Neighbor list builds = 0 Dangerous builds = 0 1295 -8413.75087843184 eV 2.44241961887593 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:49