LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.65344 2.65344 2.65344 Created orthogonal box = (0 -33.7755 0) to (23.881 33.7755 3.75254) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.42241 4.58643 3.75254 Created 326 atoms create_atoms CPU = 0.000377893 secs 326 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.42241 4.58643 3.75254 Created 326 atoms create_atoms CPU = 0.000202894 secs 326 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 18 1 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 7.5466 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 642 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 4.934 | 4.934 | 4.934 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5159.3594 0 -5159.3594 103708.88 66 0 -5338.0318 0 -5338.0318 -6931.4438 Loop time of 2.04952 on 1 procs for 66 steps with 642 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 = -5159.3593964 -5338.02669949 -5338.03177158 Force two-norm initial, final = 317.211 0.471557 Force max component initial, final = 69.4144 0.0428412 Final line search alpha, max atom move = 0.285008 0.0122101 Iterations, force evaluations = 66 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0358 | 2.0358 | 2.0358 | 0.0 | 99.33 Neigh | 0.0067501 | 0.0067501 | 0.0067501 | 0.0 | 0.33 Comm | 0.0047302 | 0.0047302 | 0.0047302 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002274 | | | 0.11 Nlocal: 642 ave 642 max 642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5814 ave 5814 max 5814 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: 114384 ave 114384 max 114384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114384 Ave neighs/atom = 178.168 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.939 | 4.939 | 4.939 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -5338.0318 0 -5338.0318 -6931.4438 6053.5275 68 0 -5338.0665 0 -5338.0665 -6026.826 6052.6899 Loop time of 0.066612 on 1 procs for 2 steps with 642 atoms 105.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5338.03177158 -5338.06581158 -5338.06650089 Force two-norm initial, final = 48.9588 2.59493 Force max component initial, final = 39.4754 2.43657 Final line search alpha, max atom move = 0.000135169 0.00032935 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066141 | 0.066141 | 0.066141 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003343 | | | 0.50 Nlocal: 642 ave 642 max 642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6407 ave 6407 max 6407 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: 114648 ave 114648 max 114648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114648 Ave neighs/atom = 178.579 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.077 | 5.077 | 5.077 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5338.0665 0 -5338.0665 -6026.826 Loop time of 9.53674e-07 on 1 procs for 0 steps with 642 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 642 ave 642 max 642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6407 ave 6407 max 6407 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: 114628 ave 114628 max 114628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114628 Ave neighs/atom = 178.548 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) = 5.077 | 5.077 | 5.077 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 -5338.0665 -5338.0665 23.902675 67.550944 3.7486121 -6026.826 -6026.826 -188.43188 -17247.748 -644.29785 2.1498558 433.52999 Loop time of 1.90735e-06 on 1 procs for 0 steps with 642 atoms 0.0% 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 | | 1.907e-06 | | |100.00 Nlocal: 642 ave 642 max 642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6407 ave 6407 max 6407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57314 ave 57314 max 57314 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 114628 ave 114628 max 114628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114628 Ave neighs/atom = 178.548 Neighbor list builds = 0 Dangerous builds = 0 642 -5338.06650089342 eV 2.14985579912934 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02