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 = 3.615 3.615 3.615 Created orthogonal box = (0 -43.982 0) to (21.9892 43.982 3.615) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.16012 4.16012 3.615 Created 298 atoms create_atoms CPU = 0.000142097 secs 298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.16012 4.16012 3.615 Created 298 atoms create_atoms CPU = 7.20024e-05 secs 298 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 = 6.42745 ghost atom cutoff = 6.42745 binsize = 3.21373, bins = 7 28 2 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 6.42745 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 584 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 = 6.42745 ghost atom cutoff = 6.42745 binsize = 3.21373, bins = 7 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.42745 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) = 4.507 | 4.507 | 4.507 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2038.3651 0 -2038.3651 756.06093 24 0 -2046.0436 0 -2046.0436 -7408.5665 Loop time of 0.0435791 on 1 procs for 24 steps with 584 atoms 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2038.36510791 -2046.04240109 -2046.0435526 Force two-norm initial, final = 10.2262 0.0871738 Force max component initial, final = 3.63264 0.0118986 Final line search alpha, max atom move = 1 0.0118986 Iterations, force evaluations = 24 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041885 | 0.041885 | 0.041885 | 0.0 | 96.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001061 | 0.001061 | 0.001061 | 0.0 | 2.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006335 | | | 1.45 Nlocal: 584 ave 584 max 584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 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: 49840 ave 49840 max 49840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49840 Ave neighs/atom = 85.3425 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 : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24 0 -2046.0436 0 -2046.0436 -7408.5665 6992.3369 29 0 -2046.1262 0 -2046.1262 -446.31489 6959.1952 Loop time of 0.00908589 on 1 procs for 5 steps with 584 atoms 110.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2046.0435526 -2046.12492006 -2046.12619192 Force two-norm initial, final = 43.6664 3.11051 Force max component initial, final = 35.9975 2.81376 Final line search alpha, max atom move = 0.000359728 0.00101219 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0083177 | 0.0083177 | 0.0083177 | 0.0 | 91.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 2.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005848 | | | 6.44 Nlocal: 584 ave 584 max 584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 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: 49816 ave 49816 max 49816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49816 Ave neighs/atom = 85.3014 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 = 6.42745 ghost atom cutoff = 6.42745 binsize = 3.21373, bins = 7 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.42745 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) = 4.645 | 4.645 | 4.645 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2046.1262 0 -2046.1262 -446.31489 Loop time of 9.53674e-07 on 1 procs for 0 steps with 584 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: 584 ave 584 max 584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 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: 49880 ave 49880 max 49880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49880 Ave neighs/atom = 85.411 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) = 4.645 | 4.645 | 4.645 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 -2046.1262 -2046.1262 21.986083 87.963978 3.5983739 -446.31489 -446.31489 647.70539 -2289.0226 302.37251 2.3608346 212.39902 Loop time of 9.53674e-07 on 1 procs for 0 steps with 584 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: 584 ave 584 max 584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24940 ave 24940 max 24940 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 49880 ave 49880 max 49880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49880 Ave neighs/atom = 85.411 Neighbor list builds = 0 Dangerous builds = 0 584 -2046.12619192151 eV 2.36083457398585 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00