LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.04093 4.04093 4.04093 Created orthogonal box = (0 -57.1514 0) to (28.5737 57.1514 4.04093) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.57179 4.57179 4.04093 Created 402 atoms create_atoms CPU = 0.000189066 secs 402 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.57179 4.57179 4.04093 Created 402 atoms create_atoms CPU = 6.69956e-05 secs 402 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 6 23 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 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 792 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 6 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 5.01 | 5.01 | 5.01 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3076.5779 0 -3076.5779 1364.0069 243 0 -3085.0867 0 -3085.0867 -2629.9241 Loop time of 2.50332 on 1 procs for 243 steps with 792 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 = -3076.57787834 -3085.08667565 -3085.08667565 Force two-norm initial, final = 14.9039 1.23074e-05 Force max component initial, final = 4.44903 3.31238e-06 Final line search alpha, max atom move = 1 3.31238e-06 Iterations, force evaluations = 243 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4665 | 2.4665 | 2.4665 | 0.0 | 98.53 Neigh | 0.0036988 | 0.0036988 | 0.0036988 | 0.0 | 0.15 Comm | 0.023418 | 0.023418 | 0.023418 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009693 | | | 0.39 Nlocal: 792 ave 792 max 792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8700 ave 8700 max 8700 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: 194572 ave 194572 max 194572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194572 Ave neighs/atom = 245.672 Neighbor list builds = 1 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 : 243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.01 | 5.01 | 5.01 Mbytes Step Temp E_pair E_mol TotEng Press Volume 243 0 -3085.0867 0 -3085.0867 -2629.9241 13197.861 1243 0 -3085.1119 0 -3085.1119 -554.14247 13164.3 Loop time of 10.9512 on 1 procs for 1000 steps with 792 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3085.08667565 -3085.11186016 -3085.11186016 Force two-norm initial, final = 27.0678 0.000818274 Force max component initial, final = 21.0194 0.000677625 Final line search alpha, max atom move = 0.649975 0.000440439 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.576 | 10.576 | 10.576 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09178 | 0.09178 | 0.09178 | 0.0 | 0.84 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2835 | | | 2.59 Nlocal: 792 ave 792 max 792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8712 ave 8712 max 8712 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: 194648 ave 194648 max 194648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194648 Ave neighs/atom = 245.768 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 6 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 5.148 | 5.148 | 5.148 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3085.1119 0 -3085.1119 -554.14247 Loop time of 1.90735e-06 on 1 procs for 0 steps with 792 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: 792 ave 792 max 792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8718 ave 8718 max 8718 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: 194704 ave 194704 max 194704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194704 Ave neighs/atom = 245.838 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.148 | 5.148 | 5.148 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 -3085.1119 -3085.1119 28.550445 114.30274 4.0339289 -554.14247 -554.14247 0.0063464267 -1662.5161 0.082328294 2.5126477 474.88245 Loop time of 1.90735e-06 on 1 procs for 0 steps with 792 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: 792 ave 792 max 792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8718 ave 8718 max 8718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97352 ave 97352 max 97352 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 194704 ave 194704 max 194704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194704 Ave neighs/atom = 245.838 Neighbor list builds = 0 Dangerous builds = 0 792 -3085.11186015935 eV 2.51264773998778 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13