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 = 4.04093 4.04093 4.04093 Created orthogonal box = (0 -60.0767 0) to (60.0727 60.0767 4.04093) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.16462 5.16462 4.04093 Created 886 atoms create_atoms CPU = 0.000349998 secs 886 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.16462 5.16462 4.04093 Created 886 atoms create_atoms CPU = 0.000205994 secs 886 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 13 25 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 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1748 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 13 25 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 10.27 | 10.27 | 10.27 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6784.8175 0 -6784.8175 1353.5596 365 0 -6808.1813 0 -6808.1813 -3451.6107 Loop time of 8.38272 on 1 procs for 365 steps with 1748 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 = -6784.81750343 -6808.18126279 -6808.18126279 Force two-norm initial, final = 25.136 4.24183e-06 Force max component initial, final = 4.98754 1.24554e-06 Final line search alpha, max atom move = 1 1.24554e-06 Iterations, force evaluations = 365 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2821 | 8.2821 | 8.2821 | 0.0 | 98.80 Neigh | 0.0099049 | 0.0099049 | 0.0099049 | 0.0 | 0.12 Comm | 0.061272 | 0.061272 | 0.061272 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02947 | | | 0.35 Nlocal: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14500 ave 14500 max 14500 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: 428732 ave 428732 max 428732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428732 Ave neighs/atom = 245.27 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 : 365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.27 | 10.27 | 10.27 Mbytes Step Temp E_pair E_mol TotEng Press Volume 365 0 -6808.1813 0 -6808.1813 -3451.6107 29167.172 1365 0 -6808.2933 0 -6808.2933 -490.9535 29060.893 Loop time of 24.1382 on 1 procs for 1000 steps with 1748 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -6808.18126279 -6808.29327427 -6808.29327432 Force two-norm initial, final = 85.5819 0.0137001 Force max component initial, final = 64.1446 0.0121784 Final line search alpha, max atom move = 0.14588 0.00177658 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.48 | 23.48 | 23.48 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15626 | 0.15626 | 0.15626 | 0.0 | 0.65 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5014 | | | 2.08 Nlocal: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14548 ave 14548 max 14548 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: 429528 ave 429528 max 429528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429528 Ave neighs/atom = 245.725 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 12 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 9.78 | 9.78 | 9.78 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6808.2933 0 -6808.2933 -490.9535 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1748 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 | | 1.192e-06 | | |100.00 Nlocal: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14548 ave 14548 max 14548 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: 429680 ave 429680 max 429680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429680 Ave neighs/atom = 245.812 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) = 9.78 | 9.78 | 9.78 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 -6808.2933 -6808.2933 59.989521 120.15346 4.0317841 -490.9535 -490.9535 -0.67048461 -1472.3488 0.15877856 2.4936763 1142.6976 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1748 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: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14548 ave 14548 max 14548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214840 ave 214840 max 214840 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429680 ave 429680 max 429680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429680 Ave neighs/atom = 245.812 Neighbor list builds = 0 Dangerous builds = 0 1748 -6808.29327431509 eV 2.4936762889563 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:32