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 = 3.6110985 3.6110985 3.6110985 Created orthogonal box = (0.0000000 -43.785854 0.0000000) to (35.748051 43.785854 8.8453488) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1068645 5.0632526 5.8968992 Created 1182 atoms create_atoms CPU = 0.001 seconds 1182 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1068645 5.0632526 5.8968992 Created 1182 atoms create_atoms CPU = 0.001 seconds 1182 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 27 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 46 atoms, new total = 2318 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 27 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.516 | 5.516 | 5.516 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9745.6029 0 -9745.6029 -3644.7326 47 0 -9794.9024 0 -9794.9024 -15749.577 Loop time of 4.28758 on 1 procs for 47 steps with 2318 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9745.60293746682 -9794.89344326612 -9794.90235416068 Force two-norm initial, final = 30.650365 0.38356113 Force max component initial, final = 5.5161391 0.13505432 Final line search alpha, max atom move = 1.0000000 0.13505432 Iterations, force evaluations = 47 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2749 | 4.2749 | 4.2749 | 0.0 | 99.70 Neigh | 0.0056444 | 0.0056444 | 0.0056444 | 0.0 | 0.13 Comm | 0.003249 | 0.003249 | 0.003249 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003811 | | | 0.09 Nlocal: 2318.00 ave 2318 max 2318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6515.00 ave 6515 max 6515 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: 200140.0 ave 200140 max 200140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200140 Ave neighs/atom = 86.341674 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 : 47 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.517 | 5.517 | 5.517 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47 0 -9794.9024 0 -9794.9024 -15749.577 27690.523 57 0 -9796.2757 0 -9796.2757 -3251.4836 27482.04 Loop time of 0.696989 on 1 procs for 10 steps with 2318 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 = -9794.90235416068 -9796.27566697617 -9796.2757113918 Force two-norm initial, final = 348.97515 0.83245238 Force max component initial, final = 324.07294 0.21526477 Final line search alpha, max atom move = 0.00062577323 0.00013470693 Iterations, force evaluations = 10 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6942 | 0.6942 | 0.6942 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004723 | 0.0004723 | 0.0004723 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002314 | | | 0.33 Nlocal: 2318.00 ave 2318 max 2318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6490.00 ave 6490 max 6490 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: 201760.0 ave 201760 max 201760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201760 Ave neighs/atom = 87.040552 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.655 | 5.655 | 5.655 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9796.2757 0 -9796.2757 -3251.4836 Loop time of 2.09999e-06 on 1 procs for 0 steps with 2318 atoms 95.2% 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: 2318.00 ave 2318 max 2318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6507.00 ave 6507 max 6507 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: 202292.0 ave 202292 max 202292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202292 Ave neighs/atom = 87.270060 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) = 5.655 | 5.655 | 5.655 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 -9796.2757 -9796.2757 35.428077 87.571708 8.8580387 -3251.4836 -3251.4836 12.437398 -9777.5266 10.638364 2.2075844 2038.6674 Loop time of 2.10002e-06 on 1 procs for 0 steps with 2318 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: 2318.00 ave 2318 max 2318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6507.00 ave 6507 max 6507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101146.0 ave 101146 max 101146 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 202292.0 ave 202292 max 202292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202292 Ave neighs/atom = 87.270060 Neighbor list builds = 0 Dangerous builds = 0 2318 -9796.2757113918 eV 2.20758436837806 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05