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 -35.2046 0) to (12.4458 35.2046 3.75254) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.52573 4.00022 3.75254 Created 178 atoms create_atoms CPU = 0.000239134 secs 178 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.52573 4.00022 3.75254 Created 178 atoms create_atoms CPU = 0.000123024 secs 178 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 = 4 19 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 8 atoms, new total = 348 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 = 4 19 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) = 4.482 | 4.482 | 4.482 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2854.7601 0 -2854.7601 40978.059 31 0 -2892.2717 0 -2892.2717 -8059.4879 Loop time of 0.520742 on 1 procs for 31 steps with 348 atoms 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2854.7601107 -2892.26892963 -2892.27165459 Force two-norm initial, final = 82.8552 0.315121 Force max component initial, final = 28.3428 0.0484503 Final line search alpha, max atom move = 1 0.0484503 Iterations, force evaluations = 31 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51672 | 0.51672 | 0.51672 | 0.0 | 99.23 Neigh | 0.0017581 | 0.0017581 | 0.0017581 | 0.0 | 0.34 Comm | 0.001539 | 0.001539 | 0.001539 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007224 | | | 0.14 Nlocal: 348 ave 348 max 348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4322 ave 4322 max 4322 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: 61916 ave 61916 max 61916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61916 Ave neighs/atom = 177.92 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 : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -2892.2717 0 -2892.2717 -8059.4879 3288.3255 33 0 -2892.2778 0 -2892.2778 -2374.0215 3285.5895 Loop time of 0.0330501 on 1 procs for 2 steps with 348 atoms 121.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2892.27165459 -2892.27776502 -2892.2778463 Force two-norm initial, final = 19.9408 0.332954 Force max component initial, final = 16.6616 0.0781065 Final line search alpha, max atom move = 0.000700892 5.47442e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032691 | 0.032691 | 0.032691 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002618 | | | 0.79 Nlocal: 348 ave 348 max 348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4322 ave 4322 max 4322 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: 62048 ave 62048 max 62048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62048 Ave neighs/atom = 178.299 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 = 4 19 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) = 4.62 | 4.62 | 4.62 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2892.2778 0 -2892.2778 -2374.0215 Loop time of 9.53674e-07 on 1 procs for 0 steps with 348 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: 348 ave 348 max 348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4322 ave 4322 max 4322 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: 62064 ave 62064 max 62064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62064 Ave neighs/atom = 178.345 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) = 4.62 | 4.62 | 4.62 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 -2892.2778 -2892.2778 12.442425 70.409111 3.7504159 -2374.0215 -2374.0215 -38.077472 -7085.8035 1.8164321 2.146278 212.05364 Loop time of 9.53674e-07 on 1 procs for 0 steps with 348 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: 348 ave 348 max 348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4322 ave 4322 max 4322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31032 ave 31032 max 31032 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62064 ave 62064 max 62064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62064 Ave neighs/atom = 178.345 Neighbor list builds = 0 Dangerous builds = 0 348 -2892.27784629568 eV 2.14627798461993 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00