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 = 2.8636573 2.8636573 2.8636573 Created orthogonal box = (0.0000000 -34.366752 0.0000000) to (12.149469 34.366752 4.0498230) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0498230 4.7727622 4.0498230 Created 146 atoms create_atoms CPU = 0.000 seconds 146 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0498230 4.7727622 4.0498230 Created 146 atoms create_atoms CPU = 0.000 seconds 146 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 5 25 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 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 286 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 5 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.417 | 4.417 | 4.417 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1190.0099 0 -1190.0099 26419.195 44 0 -1219.4743 0 -1219.4743 -2491.7844 Loop time of 0.296838 on 1 procs for 44 steps with 286 atoms 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1190.00990107324 -1219.47311721828 -1219.47428759946 Force two-norm initial, final = 84.041257 0.12220246 Force max component initial, final = 41.229643 0.034527236 Final line search alpha, max atom move = 1.0000000 0.034527236 Iterations, force evaluations = 44 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29481 | 0.29481 | 0.29481 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012334 | 0.0012334 | 0.0012334 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007942 | | | 0.27 Nlocal: 286.000 ave 286 max 286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2298.00 ave 2298 max 2298 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: 16544.0 ave 16544 max 16544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16544 Ave neighs/atom = 57.846154 Neighbor list builds = 0 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 : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.417 | 4.417 | 4.417 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44 0 -1219.4743 0 -1219.4743 -2491.7844 3381.9083 47 0 -1219.4806 0 -1219.4806 -259.93782 3377.4929 Loop time of 0.0237005 on 1 procs for 3 steps with 286 atoms 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1219.47428759946 -1219.4805657269 -1219.48060656074 Force two-norm initial, final = 8.5299887 0.12207121 Force max component initial, final = 8.2096109 0.033334032 Final line search alpha, max atom move = 0.0013034717 4.3449968e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023336 | 0.023336 | 0.023336 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.15e-05 | 8.15e-05 | 8.15e-05 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002826 | | | 1.19 Nlocal: 286.000 ave 286 max 286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2282.00 ave 2282 max 2282 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: 16596.0 ave 16596 max 16596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16596 Ave neighs/atom = 58.027972 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 5 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.555 | 4.555 | 4.555 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1219.4806 0 -1219.4806 -259.93782 Loop time of 2.10002e-06 on 1 procs for 0 steps with 286 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 286.000 ave 286 max 286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2282.00 ave 2282 max 2282 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: 16600.0 ave 16600 max 16600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16600 Ave neighs/atom = 58.041958 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) = 4.555 | 4.555 | 4.555 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 -1219.4806 -1219.4806 12.12969 68.733503 4.0511306 -259.93782 -259.93782 7.1706512 -789.62523 2.6411219 2.2635811 252.89443 Loop time of 2.30002e-06 on 1 procs for 0 steps with 286 atoms 130.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 286.000 ave 286 max 286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2282.00 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8300.00 ave 8300 max 8300 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16600.0 ave 16600 max 16600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16600 Ave neighs/atom = 58.041958 Neighbor list builds = 0 Dangerous builds = 0 286 -1219.48060656074 eV 2.26358111467833 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00