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 = 2.8665 2.8665 2.8665 Created orthogonal box = (0 -30.4742 0) to (30.4713 30.4742 2.8665) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.04486 4.04486 2.8665 Created 227 atoms create_atoms CPU = 0.00019002 secs 227 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.04486 4.04486 2.8665 Created 227 atoms create_atoms CPU = 6.91414e-05 secs 227 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 8 16 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 7.67337 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 449 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 8 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 4.475 | 4.475 | 4.475 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 332.38965 0 332.38965 3402564.2 203 0 -1916.7465 0 -1916.7465 -7307.9027 Loop time of 0.661736 on 1 procs for 203 steps with 449 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 332.389646535 -1916.74466884 -1916.74650005 Force two-norm initial, final = 13371.5 0.12563 Force max component initial, final = 6753.89 0.0147063 Final line search alpha, max atom move = 1 0.0147063 Iterations, force evaluations = 203 379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6341 | 0.6341 | 0.6341 | 0.0 | 95.82 Neigh | 0.009409 | 0.009409 | 0.009409 | 0.0 | 1.42 Comm | 0.012389 | 0.012389 | 0.012389 | 0.0 | 1.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005836 | | | 0.88 Nlocal: 449 ave 449 max 449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4887 ave 4887 max 4887 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: 75020 ave 75020 max 75020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75020 Ave neighs/atom = 167.082 Neighbor list builds = 5 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 : 203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.476 | 4.476 | 4.476 Mbytes Step Temp E_pair E_mol TotEng Press Volume 203 0 -1916.7465 0 -1916.7465 -7307.9027 5323.5967 206 0 -1916.8002 0 -1916.8002 -387.24255 5302.6448 Loop time of 0.00985289 on 1 procs for 3 steps with 449 atoms 101.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1916.74650005 -1916.80001995 -1916.80018819 Force two-norm initial, final = 38.4988 0.47997 Force max component initial, final = 29.3998 0.385863 Final line search alpha, max atom move = 0.000575455 0.000222047 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0092547 | 0.0092547 | 0.0092547 | 0.0 | 93.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 1.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004399 | | | 4.46 Nlocal: 449 ave 449 max 449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 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: 75074 ave 75074 max 75074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75074 Ave neighs/atom = 167.203 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 8 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 4.613 | 4.613 | 4.613 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1916.8002 0 -1916.8002 -387.24255 Loop time of 9.53674e-07 on 1 procs for 0 steps with 449 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: 449 ave 449 max 449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4899 ave 4899 max 4899 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: 75078 ave 75078 max 75078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75078 Ave neighs/atom = 167.212 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) = 4.613 | 4.613 | 4.613 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 -1916.8002 -1916.8002 30.407668 60.94836 2.8611946 -387.24255 -387.24255 116.34359 -1201.9593 -76.111989 2.4124976 66.732046 Loop time of 2.14577e-06 on 1 procs for 0 steps with 449 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: 449 ave 449 max 449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4899 ave 4899 max 4899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37539 ave 37539 max 37539 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 75078 ave 75078 max 75078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75078 Ave neighs/atom = 167.212 Neighbor list builds = 0 Dangerous builds = 0 449 -1916.80018819498 eV 2.41249764009736 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00