LAMMPS (24 Jan 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 = 2.88265 2.88265 2.88265 Created orthogonal box = (0 -55.1512 0) to (31.8399 55.1512 4.9929) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.69769 4.219 4.9929 Created 734 atoms create_atoms CPU = 0.00145197 secs 734 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.69769 4.219 4.9929 Created 734 atoms create_atoms CPU = 0.00125885 secs 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 8 26 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 8.65905 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:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 8 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 5.932 | 5.932 | 5.932 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5538.8474 0 -5538.8474 23793.696 368 0 -5683.4368 0 -5683.4368 13105.027 Loop time of 7.36327 on 1 procs for 368 steps with 1464 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 = -5538.84743199 -5683.43115726 -5683.43684065 Force two-norm initial, final = 126.024 0.346655 Force max component initial, final = 29.5682 0.0297001 Final line search alpha, max atom move = 1 0.0297001 Iterations, force evaluations = 368 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1641 | 7.1641 | 7.1641 | 0.0 | 97.29 Neigh | 0.10108 | 0.10108 | 0.10108 | 0.0 | 1.37 Comm | 0.063015 | 0.063015 | 0.063015 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0351 | | | 0.48 Nlocal: 1464 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10182 ave 10182 max 10182 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: 330764 ave 330764 max 330764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330764 Ave neighs/atom = 225.932 Neighbor list builds = 8 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.932 | 5.932 | 5.932 Mbytes Step Temp E_pair E_mol TotEng Press Volume 368 0 -5683.4368 0 -5683.4368 13105.027 17535.156 392 0 -5691.0887 0 -5691.0887 -4002.0589 17750.197 Loop time of 0.283641 on 1 procs for 24 steps with 1464 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 = -5683.43684065 -5691.088346 -5691.08866749 Force two-norm initial, final = 637.487 1.94673 Force max component initial, final = 624.111 0.53169 Final line search alpha, max atom move = 0.000306548 0.000162989 Iterations, force evaluations = 24 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27285 | 0.27285 | 0.27285 | 0.0 | 96.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023661 | 0.0023661 | 0.0023661 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008423 | | | 2.97 Nlocal: 1464 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10231 ave 10231 max 10231 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: 329770 ave 329770 max 329770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 329770 Ave neighs/atom = 225.253 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 8 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 6.068 | 6.068 | 6.068 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5691.0887 0 -5691.0887 -4002.0589 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1464 atoms 314.6% 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: 1464 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10019 ave 10019 max 10019 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: 326222 ave 326222 max 326222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326222 Ave neighs/atom = 222.829 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) = 6.068 | 6.068 | 6.068 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 -5691.0887 -5691.0887 31.55817 110.30246 5.0992486 -4002.0589 -4002.0589 -44.95567 -11912.207 -49.013942 2.3826847 5699.3224 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1464 atoms 157.3% 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 | | 1.907e-06 | | |100.00 Nlocal: 1464 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10019 ave 10019 max 10019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 163111 ave 163111 max 163111 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326222 ave 326222 max 326222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326222 Ave neighs/atom = 222.829 Neighbor list builds = 0 Dangerous builds = 0 1464 -5691.08866748886 eV 2.38268473378629 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07