LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.8636458 2.8636458 2.8636458 Created orthogonal box = (0.0000000 -54.787633 0.0000000) to (31.630001 54.787633 4.9599800) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6667215 4.1911845 4.9599800 Created 734 atoms create_atoms CPU = 0.001 seconds 734 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6667215 4.1911845 4.9599800 Created 734 atoms create_atoms CPU = 0.001 seconds 734 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 33 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 1464 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 33 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.105 | 5.105 | 5.105 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6161.0171 0 -6161.0171 23800.544 67 0 -6264.4685 0 -6264.4685 3539.9939 Loop time of 10.7784 on 1 procs for 67 steps with 1464 atoms 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6161.01710738622 -6264.46266889346 -6264.46845590421 Force two-norm initial, final = 134.94995 0.23523471 Force max component initial, final = 34.397564 0.047304378 Final line search alpha, max atom move = 1.0000000 0.047304378 Iterations, force evaluations = 67 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.763 | 10.763 | 10.763 | 0.0 | 99.85 Neigh | 0.0049001 | 0.0049001 | 0.0049001 | 0.0 | 0.05 Comm | 0.0063684 | 0.0063684 | 0.0063684 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004582 | | | 0.04 Nlocal: 1464.00 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7163.00 ave 7163 max 7163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 164088.0 ave 164088 max 164088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164088 Ave neighs/atom = 112.08197 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.105 | 5.105 | 5.105 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67 0 -6264.4685 0 -6264.4685 3539.9939 17190.625 69 0 -6264.497 0 -6264.497 776.68077 17218.086 Loop time of 0.682096 on 1 procs for 2 steps with 1464 atoms 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6264.46845590422 -6264.49694815131 -6264.49695270548 Force two-norm initial, final = 50.368518 0.33839432 Force max component initial, final = 38.179080 0.18420023 Final line search alpha, max atom move = 0.0058308671 0.0010740470 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68121 | 0.68121 | 0.68121 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001957 | 0.0001957 | 0.0001957 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006853 | | | 0.10 Nlocal: 1464.00 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7189.00 ave 7189 max 7189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 164080.0 ave 164080 max 164080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164080 Ave neighs/atom = 112.07650 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 33 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.243 | 5.243 | 5.243 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6264.497 0 -6264.497 776.68077 Loop time of 2.20002e-06 on 1 procs for 0 steps with 1464 atoms 181.8% 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 | | 2.2e-06 | | |100.00 Nlocal: 1464.00 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7189.00 ave 7189 max 7189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 164032.0 ave 164032 max 164032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164032 Ave neighs/atom = 112.04372 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) = 5.243 | 5.243 | 5.243 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 -6264.497 -6264.497 31.652926 109.57527 4.9643054 776.68077 776.68077 14.940694 2332.2567 -17.155137 2.3335473 507.10997 Loop time of 2.60002e-06 on 1 procs for 0 steps with 1464 atoms 153.8% 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 | | 2.6e-06 | | |100.00 Nlocal: 1464.00 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7189.00 ave 7189 max 7189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82016.0 ave 82016 max 82016 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 164032.0 ave 164032 max 164032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164032 Ave neighs/atom = 112.04372 Neighbor list builds = 0 Dangerous builds = 0 1464 -6264.49695270548 eV 2.3335473249002 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12