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 = 2.85531 2.85531 2.85531 Created orthogonal box = (0 -53.8768 0) to (26.937 53.8768 2.85531) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.93461 3.93461 2.85531 Created 357 atoms create_atoms CPU = 0.000178099 secs 357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.93461 3.93461 2.85531 Created 357 atoms create_atoms CPU = 7.60555e-05 secs 357 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 30 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 710 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 30 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.56 | 4.56 | 4.56 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2812.7274 0 -2812.7274 14195.83 34 0 -2838.1445 0 -2838.1445 1456.0302 Loop time of 0.124981 on 1 procs for 34 steps with 710 atoms 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2812.72744605 -2838.14232247 -2838.14450408 Force two-norm initial, final = 57.0719 0.159037 Force max component initial, final = 22.1139 0.0527163 Final line search alpha, max atom move = 1 0.0527163 Iterations, force evaluations = 34 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12134 | 0.12134 | 0.12134 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024369 | 0.0024369 | 0.0024369 | 0.0 | 1.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001209 | | | 0.97 Nlocal: 710 ave 710 max 710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6754 ave 6754 max 6754 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: 96456 ave 96456 max 96456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96456 Ave neighs/atom = 135.854 Neighbor list builds = 0 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 : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.56 | 4.56 | 4.56 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -2838.1445 0 -2838.1445 1456.0302 8287.7011 37 0 -2838.1562 0 -2838.1562 1895.1415 8285.5151 Loop time of 0.01109 on 1 procs for 3 steps with 710 atoms 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2838.14450408 -2838.1558593 -2838.15624168 Force two-norm initial, final = 13.6597 0.207053 Force max component initial, final = 13.0488 0.113595 Final line search alpha, max atom move = 0.000268219 3.04683e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010397 | 0.010397 | 0.010397 | 0.0 | 93.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 1.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005081 | | | 4.58 Nlocal: 710 ave 710 max 710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6754 ave 6754 max 6754 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: 96848 ave 96848 max 96848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96848 Ave neighs/atom = 136.406 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 30 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.698 | 4.698 | 4.698 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2838.1562 0 -2838.1562 1895.1415 Loop time of 9.53674e-07 on 1 procs for 0 steps with 710 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: 710 ave 710 max 710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6754 ave 6754 max 6754 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: 96874 ave 96874 max 96874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96874 Ave neighs/atom = 136.442 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) = 4.698 | 4.698 | 4.698 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 -2838.1562 -2838.1562 26.898209 107.75358 2.8586728 1895.1415 1895.1415 -7.2244882 5714.6407 -21.991787 2.2441948 238.03461 Loop time of 2.14577e-06 on 1 procs for 0 steps with 710 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 | | 2.146e-06 | | |100.00 Nlocal: 710 ave 710 max 710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6754 ave 6754 max 6754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48437 ave 48437 max 48437 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 96874 ave 96874 max 96874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96874 Ave neighs/atom = 136.442 Neighbor list builds = 0 Dangerous builds = 0 710 -2838.15624168238 eV 2.24419480099961 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00