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 = 3.6073527 3.6073527 3.6073527 Created orthogonal box = (0.0000000 -72.327197 0.0000000) to (41.758127 72.327197 6.2481182) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6093006 5.7573888 6.2481182 Created 1608 atoms using lattice units in orthogonal box = (0.0000000 -72.327197 0.0000000) to (41.758127 72.327197 6.2481182) create_atoms CPU = 0.004 seconds 1608 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6093006 5.7573888 6.2481182 Created 1610 atoms using lattice units in orthogonal box = (0.0000000 -72.327197 0.0000000) to (41.758127 72.327197 6.2481182) create_atoms CPU = 0.003 seconds 1610 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 7 24 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 12.1544 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 3216 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_151002396060_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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 7 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 16.93 | 16.93 | 16.93 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10885.07 0 -10885.07 24612.19 70 0 -11320.44 0 -11320.44 3893.7646 Loop time of 11.3733 on 1 procs for 70 steps with 3216 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10885.0703158731 -11320.4297526989 -11320.4400639733 Force two-norm initial, final = 446.81588 0.41061031 Force max component initial, final = 89.576888 0.060493594 Final line search alpha, max atom move = 1.0000000 0.060493594 Iterations, force evaluations = 70 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.107 | 11.107 | 11.107 | 0.0 | 97.66 Neigh | 0.19521 | 0.19521 | 0.19521 | 0.0 | 1.72 Comm | 0.042656 | 0.042656 | 0.042656 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02832 | | | 0.25 Nlocal: 3216.00 ave 3216 max 3216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24521.0 ave 24521 max 24521 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: 2.01823e+06 ave 2.01823e+06 max 2.01823e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2018228 Ave neighs/atom = 627.55846 Neighbor list builds = 2 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 7 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 70 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.93 | 16.93 | 16.93 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70 0 -11320.44 0 -11320.44 3893.7646 37741.736 73 0 -11320.673 0 -11320.673 175.95383 37842.292 Loop time of 0.463236 on 1 procs for 3 steps with 3216 atoms 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11320.4400639734 -11320.6671123267 -11320.6729375674 Force two-norm initial, final = 192.10188 8.5185422 Force max component initial, final = 160.85648 7.7719754 Final line search alpha, max atom move = 4.3941253e-05 0.00034151033 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45685 | 0.45685 | 0.45685 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012322 | 0.0012322 | 0.0012322 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005158 | | | 1.11 Nlocal: 3216.00 ave 3216 max 3216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24497.0 ave 24497 max 24497 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: 2.01869e+06 ave 2.01869e+06 max 2.01869e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2018692 Ave neighs/atom = 627.70274 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 7 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 16.45 | 16.45 | 16.45 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11320.673 0 -11320.673 175.95383 Loop time of 2.007e-06 on 1 procs for 0 steps with 3216 atoms 199.3% 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 | | 2.007e-06 | | |100.00 Nlocal: 3216.00 ave 3216 max 3216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24497.0 ave 24497 max 24497 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: 2.01671e+06 ave 2.01671e+06 max 2.01671e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2016708 Ave neighs/atom = 627.08582 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 7 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 16.45 | 16.45 | 16.45 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 -11320.673 -11320.673 41.80006 144.96929 6.2448859 175.95383 175.95383 68.802628 329.76817 129.29068 2.2970399 1164.6274 Loop time of 2.624e-06 on 1 procs for 0 steps with 3216 atoms 381.1% 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 | | 2.624e-06 | | |100.00 Nlocal: 3216.00 ave 3216 max 3216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24497.0 ave 24497 max 24497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.00835e+06 ave 1.00835e+06 max 1.00835e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.01671e+06 ave 2.01671e+06 max 2.01671e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2016708 Ave neighs/atom = 627.08582 Neighbor list builds = 0 Dangerous builds = 0 3216 -11320.6729375674 eV 2.29703992402829 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13