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 = 3.5673230 3.5673230 3.5673230 Created orthogonal box = (0.0000000 -46.788570 0.0000000) to (33.081993 46.788570 5.0449566) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1547893 5.9841282 5.0449566 Created 694 atoms create_atoms CPU = 0.001 seconds 694 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1547893 5.9841282 5.0449566 Created 694 atoms create_atoms CPU = 0.001 seconds 694 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 = 12 34 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 28 atoms, new total = 1360 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 = 12 34 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) = 4.660 | 4.660 | 4.660 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5694.0797 0 -5694.0797 -2690.8528 235 0 -5743.9641 0 -5743.9641 34760.458 Loop time of 8.35916 on 1 procs for 235 steps with 1360 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5694.07970842553 -5743.95936034647 -5743.96408784542 Force two-norm initial, final = 42.697417 0.33865452 Force max component initial, final = 9.5730829 0.065909679 Final line search alpha, max atom move = 1.0000000 0.065909679 Iterations, force evaluations = 235 455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3263 | 8.3263 | 8.3263 | 0.0 | 99.61 Neigh | 0.0045083 | 0.0045083 | 0.0045083 | 0.0 | 0.05 Comm | 0.014407 | 0.014407 | 0.014407 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01394 | | | 0.17 Nlocal: 1360.00 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4972.00 ave 4972 max 4972 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: 80248.0 ave 80248 max 80248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80248 Ave neighs/atom = 59.005882 Neighbor list builds = 2 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 : 235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.663 | 4.663 | 4.663 Mbytes Step Temp E_pair E_mol TotEng Press Volume 235 0 -5743.9641 0 -5743.9641 34760.458 15617.764 246 0 -5746.0544 0 -5746.0544 4064.056 15773.09 Loop time of 0.216086 on 1 procs for 11 steps with 1360 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 = -5743.96408784541 -5746.05396736898 -5746.05442797088 Force two-norm initial, final = 496.52526 3.7198599 Force max component initial, final = 416.56348 3.2378166 Final line search alpha, max atom move = 0.00014337100 0.00046420901 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2142 | 0.2142 | 0.2142 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003676 | 0.0003676 | 0.0003676 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001518 | | | 0.70 Nlocal: 1360.00 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5118.00 ave 5118 max 5118 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: 80396.0 ave 80396 max 80396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80396 Ave neighs/atom = 59.114706 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 = 12 34 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) = 4.801 | 4.801 | 4.801 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5746.0544 0 -5746.0544 4064.056 Loop time of 2.10002e-06 on 1 procs for 0 steps with 1360 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: 1360.00 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5082.00 ave 5082 max 5082 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: 78696.0 ave 78696 max 78696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78696 Ave neighs/atom = 57.864706 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) = 4.801 | 4.801 | 4.801 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 -5746.0544 -5746.0544 33.412302 93.57714 5.0447611 4064.056 4064.056 332.17013 11850.438 9.5593695 2.3576874 1776.4595 Loop time of 2.50002e-06 on 1 procs for 0 steps with 1360 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: 1360.00 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5082.00 ave 5082 max 5082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39348.0 ave 39348 max 39348 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 78696.0 ave 78696 max 78696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78696 Ave neighs/atom = 57.864706 Neighbor list builds = 0 Dangerous builds = 0 1360 -5746.05442797088 eV 2.35768740508822 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08