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 = 3.6239511 3.6239511 3.6239511 Created orthogonal box = (0.0000000 -62.352436 0.0000000) to (31.174406 62.352436 3.6239511) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0553091 5.0553091 3.6239511 Created 594 atoms create_atoms CPU = 0.000 seconds 594 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0553091 5.0553091 3.6239511 Created 594 atoms create_atoms CPU = 0.000 seconds 594 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 = 9 36 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 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 1185 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 = 9 36 2 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) = 5.052 | 5.052 | 5.052 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4895.7365 0 -4895.7365 17496.284 78 0 -4953.6143 0 -4953.6143 3955.0263 Loop time of 5.73458 on 1 procs for 78 steps with 1185 atoms 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4895.73649120134 -4953.60948752462 -4953.61425968635 Force two-norm initial, final = 47.392230 0.23957469 Force max component initial, final = 11.737362 0.075004524 Final line search alpha, max atom move = 1.0000000 0.075004524 Iterations, force evaluations = 78 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7179 | 5.7179 | 5.7179 | 0.0 | 99.71 Neigh | 0.0044217 | 0.0044217 | 0.0044217 | 0.0 | 0.08 Comm | 0.0074921 | 0.0074921 | 0.0074921 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004724 | | | 0.08 Nlocal: 1185.00 ave 1185 max 1185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8385.00 ave 8385 max 8385 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: 157638.0 ave 157638 max 157638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157638 Ave neighs/atom = 133.02785 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 : 78 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78 0 -4953.6143 0 -4953.6143 3955.0263 14088.473 106 0 -4956.8155 0 -4956.8155 -9911.4365 14207.08 Loop time of 1.56918 on 1 procs for 28 steps with 1185 atoms 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4953.61425968636 -4956.8134495442 -4956.8154508323 Force two-norm initial, final = 190.19570 4.5399277 Force max component initial, final = 186.06467 3.1024339 Final line search alpha, max atom move = 0.00092076966 0.0028566270 Iterations, force evaluations = 28 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5218 | 1.5218 | 1.5218 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021446 | 0.021446 | 0.021446 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02598 | | | 1.66 Nlocal: 1185.00 ave 1185 max 1185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8380.00 ave 8380 max 8380 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: 157492.0 ave 157492 max 157492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157492 Ave neighs/atom = 132.90464 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 = 9 36 2 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) = 5.190 | 5.190 | 5.190 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4956.8155 0 -4956.8155 -9911.4365 Loop time of 2.00002e-06 on 1 procs for 0 steps with 1185 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: 1185.00 ave 1185 max 1185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8425.00 ave 8425 max 8425 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: 157050.0 ave 157050 max 157050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157050 Ave neighs/atom = 132.53165 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) = 5.190 | 5.190 | 5.190 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 -4956.8155 -4956.8155 30.592278 124.70487 3.7239991 -9911.4365 -9911.4365 259.97908 -29634.758 -359.53016 2.3041381 379.85385 Loop time of 2.90002e-06 on 1 procs for 0 steps with 1185 atoms 206.9% 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 | | 2.9e-06 | | |100.00 Nlocal: 1185.00 ave 1185 max 1185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8425.00 ave 8425 max 8425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 78525.0 ave 78525 max 78525 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 157050.0 ave 157050 max 157050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157050 Ave neighs/atom = 132.53165 Neighbor list builds = 0 Dangerous builds = 0 1185 -4956.8154508323 eV 2.30413812935464 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07