LAMMPS (19 Mar 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 = 3.51847 3.51847 3.51847 Created orthogonal box = (0 -63.3361 0) to (44.7829 63.3361 4.97587) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.08162 5.86412 4.97587 Created 1299 atoms create_atoms CPU = 0.00126696 secs 1299 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.08162 5.86412 4.97587 Created 1299 atoms create_atoms CPU = 0.0011282 secs 1299 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 12 32 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 2580 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 12 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.93 | 6.93 | 6.93 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11099.049 0 -11099.049 8593.3579 71 0 -11184.8 0 -11184.8 -4690.8379 Loop time of 1.5477 on 1 procs for 71 steps with 2580 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 = -11099.0493154 -11184.7904257 -11184.7995455 Force two-norm initial, final = 106.454 0.309405 Force max component initial, final = 27.1429 0.0464225 Final line search alpha, max atom move = 1 0.0464225 Iterations, force evaluations = 71 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5157 | 1.5157 | 1.5157 | 0.0 | 97.93 Neigh | 0.012675 | 0.012675 | 0.012675 | 0.0 | 0.82 Comm | 0.011902 | 0.011902 | 0.011902 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007416 | | | 0.48 Nlocal: 2580 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13148 ave 13148 max 13148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 512650 ave 512650 max 512650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512650 Ave neighs/atom = 198.702 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 71 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.93 | 6.93 | 6.93 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71 0 -11184.8 0 -11184.8 -4690.8379 28226.85 73 0 -11184.837 0 -11184.837 -2086.777 28188.293 Loop time of 0.0651081 on 1 procs for 2 steps with 2580 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 = -11184.7995455 -11184.8366138 -11184.8367162 Force two-norm initial, final = 76.9478 0.344918 Force max component initial, final = 55.9669 0.103132 Final line search alpha, max atom move = 0.000506265 5.2212e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063463 | 0.063463 | 0.063463 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001244 | | | 1.91 Nlocal: 2580 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13180 ave 13180 max 13180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513480 ave 513480 max 513480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513480 Ave neighs/atom = 199.023 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 12 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 7.068 | 7.068 | 7.068 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11184.837 0 -11184.837 -2086.777 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2580 atoms 314.6% 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 | | 9.537e-07 | | |100.00 Nlocal: 2580 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13184 ave 13184 max 13184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513600 ave 513600 max 513600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513600 Ave neighs/atom = 199.07 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) = 7.068 | 7.068 | 7.068 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 -11184.837 -11184.837 44.755474 126.67212 4.9721195 -2086.777 -2086.777 3.1200127 -6269.3086 5.8574241 2.3026016 1235.5488 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2580 atoms 104.9% 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 | | 1.907e-06 | | |100.00 Nlocal: 2580 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13184 ave 13184 max 13184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256800 ave 256800 max 256800 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513600 ave 513600 max 513600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513600 Ave neighs/atom = 199.07 Neighbor list builds = 0 Dangerous builds = 0 2580 -11184.8367162285 eV 2.30260157144796 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01