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 -59.1045 0) to (59.1003 59.1045 4.21072) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.50002 4.50002 4.21072 Created 790 atoms create_atoms CPU = 0.000312805 secs 790 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.50002 4.50002 4.21072 Created 790 atoms create_atoms CPU = 0.0001719 secs 790 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 = 14 27 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 28 atoms, new total = 1552 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 = 14 27 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) = 5.541 | 5.541 | 5.541 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5770.2415 0 -5770.2415 -1298.6436 509 0 -5778.9095 0 -5778.9095 -4404.4342 Loop time of 6.26845 on 1 procs for 509 steps with 1552 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5770.24153731 -5778.90947087 -5778.90947087 Force two-norm initial, final = 7.58107 9.3731e-06 Force max component initial, final = 1.79875 2.31634e-06 Final line search alpha, max atom move = 1 2.31634e-06 Iterations, force evaluations = 509 1007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1589 | 6.1589 | 6.1589 | 0.0 | 98.25 Neigh | 0.012703 | 0.012703 | 0.012703 | 0.0 | 0.20 Comm | 0.060853 | 0.060853 | 0.060853 | 0.0 | 0.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03596 | | | 0.57 Nlocal: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10207 ave 10207 max 10207 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: 256636 ave 256636 max 256636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256636 Ave neighs/atom = 165.358 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 : 509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.542 | 5.542 | 5.542 Mbytes Step Temp E_pair E_mol TotEng Press Volume 509 0 -5778.9095 0 -5778.9095 -4404.4342 29416.825 1509 0 -5779.1618 0 -5779.1618 -1344.9719 29182.56 Loop time of 12.6206 on 1 procs for 1000 steps with 1552 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5778.90947087 -5779.16178292 -5779.16178295 Force two-norm initial, final = 89.0368 0.0169621 Force max component initial, final = 65 0.0162761 Final line search alpha, max atom move = 0.0546763 0.000889916 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.126 | 12.126 | 12.126 | 0.0 | 96.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10903 | 0.10903 | 0.10903 | 0.0 | 0.86 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3854 | | | 3.05 Nlocal: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10230 ave 10230 max 10230 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: 256160 ave 256160 max 256160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256160 Ave neighs/atom = 165.052 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 = 14 27 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) = 5.681 | 5.681 | 5.681 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5779.1618 0 -5779.1618 -1344.9719 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1552 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: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10288 ave 10288 max 10288 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: 259220 ave 259220 max 259220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 259220 Ave neighs/atom = 167.023 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) = 5.681 | 5.681 | 5.681 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 -5779.1618 -5779.1618 58.888048 118.20892 4.1922383 -1344.9719 -1344.9719 0.89037898 -4035.5475 -0.25844697 2.7327875 612.2089 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1552 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: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10288 ave 10288 max 10288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129610 ave 129610 max 129610 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 259220 ave 259220 max 259220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 259220 Ave neighs/atom = 167.023 Neighbor list builds = 0 Dangerous builds = 0 1552 -5630.09345558926 eV 2.7327875168051 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:18