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 = 3.6110986 3.6110986 3.6110986 Created orthogonal box = (0.0000000 -63.788329 0.0000000) to (36.826124 63.788329 6.2546062) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6655575 5.7242696 6.2546062 Created 1251 atoms create_atoms CPU = 0.003 seconds 1251 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6655575 5.7242696 6.2546062 Created 1251 atoms create_atoms CPU = 0.003 seconds 1251 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 ghost atom cutoff = 6 binsize = 3, bins = 13 43 3 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 2472 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 43 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.307 | 5.307 | 5.307 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10411.891 0 -10411.891 -947.34058 231 0 -10465.568 0 -10465.568 -10385.627 Loop time of 24.9336 on 1 procs for 231 steps with 2472 atoms 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10411.8905673504 -10465.558054142 -10465.5681362983 Force two-norm initial, final = 38.289872 0.36184959 Force max component initial, final = 8.7953753 0.10758426 Final line search alpha, max atom move = 1.0000000 0.10758426 Iterations, force evaluations = 231 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.798 | 24.798 | 24.798 | 0.0 | 99.46 Neigh | 0.054332 | 0.054332 | 0.054332 | 0.0 | 0.22 Comm | 0.057252 | 0.057252 | 0.057252 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02413 | | | 0.10 Nlocal: 2472.00 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8147.00 ave 8147 max 8147 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: 186596.0 ave 186596 max 186596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186596 Ave neighs/atom = 75.483819 Neighbor list builds = 5 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 : 231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.308 | 5.308 | 5.308 Mbytes Step Temp E_pair E_mol TotEng Press Volume 231 0 -10465.568 0 -10465.568 -10385.627 29385.102 242 0 -10467.602 0 -10467.602 2118.3362 29165.51 Loop time of 1.1004 on 1 procs for 11 steps with 2472 atoms 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10465.5681362983 -10467.6010517627 -10467.6016281432 Force two-norm initial, final = 421.82692 1.4247198 Force max component initial, final = 414.62422 0.86025825 Final line search alpha, max atom move = 0.00021845833 0.00018793058 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0969 | 1.0969 | 1.0969 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002919 | | | 0.27 Nlocal: 2472.00 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8119.00 ave 8119 max 8119 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: 185174.0 ave 185174 max 185174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185174 Ave neighs/atom = 74.908576 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 ghost atom cutoff = 6 binsize = 3, bins = 13 43 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.445 | 5.445 | 5.445 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10467.602 0 -10467.602 2118.3362 Loop time of 2.10002e-06 on 1 procs for 0 steps with 2472 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: 2472.00 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8142.00 ave 8142 max 8142 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: 185384.0 ave 185384 max 185384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185384 Ave neighs/atom = 74.993528 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) = 5.445 | 5.445 | 5.445 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 -10467.602 -10467.602 36.451939 127.57666 6.2715909 2118.3362 2118.3362 41.068536 6266.5544 47.385708 2.2597581 1751.7336 Loop time of 2.50002e-06 on 1 procs for 0 steps with 2472 atoms 160.0% 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 | | 2.5e-06 | | |100.00 Nlocal: 2472.00 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8142.00 ave 8142 max 8142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92692.0 ave 92692 max 92692 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 185384.0 ave 185384 max 185384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185384 Ave neighs/atom = 74.993528 Neighbor list builds = 0 Dangerous builds = 0 2472 -10467.6016281432 eV 2.25975805752535 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:26