LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.8509989 2.8509989 2.8509989 Created orthogonal box = (0.0000000 -44.536877 0.0000000) to (22.267013 44.536877 2.8509989) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0153630 4.0153630 2.8509989 Created 245 atoms create_atoms CPU = 0.000 seconds 245 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0153630 4.0153630 2.8509989 Created 245 atoms create_atoms CPU = 0.000 seconds 245 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 7 26 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 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 484 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 7 26 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.489 | 4.489 | 4.489 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2030.2769 0 -2030.2769 26453.778 88 0 -2066.3362 0 -2066.3362 -8879.4196 Loop time of 2.34735 on 1 procs for 88 steps with 484 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 = -2030.27685785132 -2066.33451211257 -2066.3361714585 Force two-norm initial, final = 144.31693 0.12755083 Force max component initial, final = 71.452861 0.036034806 Final line search alpha, max atom move = 1.0000000 0.036034806 Iterations, force evaluations = 88 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3372 | 2.3372 | 2.3372 | 0.0 | 99.57 Neigh | 0.0019092 | 0.0019092 | 0.0019092 | 0.0 | 0.08 Comm | 0.0055326 | 0.0055326 | 0.0055326 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002718 | | | 0.12 Nlocal: 484.000 ave 484 max 484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4958.00 ave 4958 max 4958 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: 61480.0 ave 61480 max 61480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61480 Ave neighs/atom = 127.02479 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 88 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.489 | 4.489 | 4.489 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88 0 -2066.3362 0 -2066.3362 -8879.4196 5654.6897 96 0 -2066.508 0 -2066.508 544.57846 5622.4803 Loop time of 0.119972 on 1 procs for 8 steps with 484 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 = -2066.3361714585 -2066.50722285221 -2066.50797288269 Force two-norm initial, final = 52.321796 0.60127734 Force max component initial, final = 49.639612 0.46856755 Final line search alpha, max atom move = 0.00046521177 0.00021798314 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11898 | 0.11898 | 0.11898 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002521 | 0.0002521 | 0.0002521 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007357 | | | 0.61 Nlocal: 484.000 ave 484 max 484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4970.00 ave 4970 max 4970 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: 62248.0 ave 62248 max 62248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62248 Ave neighs/atom = 128.61157 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 7 26 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.627 | 4.627 | 4.627 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2066.508 0 -2066.508 544.57846 Loop time of 2.00002e-06 on 1 procs for 0 steps with 484 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: 484.000 ave 484 max 484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4970.00 ave 4970 max 4970 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: 62940.0 ave 62940 max 62940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62940 Ave neighs/atom = 130.04132 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.627 | 4.627 | 4.627 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 -2066.508 -2066.508 22.30743 89.073755 2.8296235 544.57846 544.57846 133.7649 1412.3194 87.651102 2.3850717 263.40388 Loop time of 2.00002e-06 on 1 procs for 0 steps with 484 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: 484.000 ave 484 max 484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4970.00 ave 4970 max 4970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31470.0 ave 31470 max 31470 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62940.0 ave 62940 max 62940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62940 Ave neighs/atom = 130.04132 Neighbor list builds = 0 Dangerous builds = 0 484 -2066.50797288269 eV 2.38507174973237 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02