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 = 4.21072 4.21072 4.21072 Created orthogonal box = (0 -71.7102 0) to (71.706 71.7102 4.21072) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.93429 5.93429 4.21072 Created 1162 atoms create_atoms CPU = 0.000320196 secs 1162 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.93429 5.93429 4.21072 Created 1162 atoms create_atoms CPU = 0.000236034 secs 1162 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 16 32 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 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2292 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 16 32 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 6.466 | 6.466 | 6.466 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8521.6444 0 -8521.6444 -608.79802 341 0 -8535.3591 0 -8535.3591 -2947.6634 Loop time of 5.9134 on 1 procs for 341 steps with 2292 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8521.64441182 -8535.35905431 -8535.35905431 Force two-norm initial, final = 13.0074 1.61268e-05 Force max component initial, final = 3.487 3.65612e-06 Final line search alpha, max atom move = 1 3.65612e-06 Iterations, force evaluations = 341 671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8069 | 5.8069 | 5.8069 | 0.0 | 98.20 Neigh | 0.01968 | 0.01968 | 0.01968 | 0.0 | 0.33 Comm | 0.054592 | 0.054592 | 0.054592 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03227 | | | 0.55 Nlocal: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14053 ave 14053 max 14053 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: 389400 ave 389400 max 389400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389400 Ave neighs/atom = 169.895 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 : 341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.978 | 9.978 | 9.978 Mbytes Step Temp E_pair E_mol TotEng Press Volume 341 0 -8535.3591 0 -8535.3591 -2947.6634 43303.414 1341 0 -8535.5465 0 -8535.5465 -765.38806 43056.822 Loop time of 17.7712 on 1 procs for 1000 steps with 2292 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -8535.35905431 -8535.54654225 -8535.54654228 Force two-norm initial, final = 90.9629 0.0142869 Force max component initial, final = 68.2293 0.0142038 Final line search alpha, max atom move = 0.210049 0.00298349 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.068 | 17.068 | 17.068 | 0.0 | 96.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1604 | 0.1604 | 0.1604 | 0.0 | 0.90 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5427 | | | 3.05 Nlocal: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15312 ave 15312 max 15312 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: 387920 ave 387920 max 387920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 387920 Ave neighs/atom = 169.25 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 16 32 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 9.36 | 9.36 | 9.36 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8535.5465 0 -8535.5465 -765.38806 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2292 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: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15388 ave 15388 max 15388 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: 391784 ave 391784 max 391784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 391784 Ave neighs/atom = 170.935 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) = 9.36 | 9.36 | 9.36 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 -8535.5465 -8535.5465 71.53412 143.42033 4.1967976 -765.38806 -765.38806 0.011759419 -2296.7027 0.52678637 2.7477315 1287.0111 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2292 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: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195892 ave 195892 max 195892 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 391784 ave 391784 max 391784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 391784 Ave neighs/atom = 170.935 Neighbor list builds = 0 Dangerous builds = 0 2292 -8315.40182171543 eV 2.74773151688532 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:23