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 = 4.032 4.032 4.032 Created orthogonal box = (0 -42.8648 0) to (42.8607 42.8648 4.032) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.68948 5.68948 4.032 Created 454 atoms create_atoms CPU = 0.000226021 secs 454 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.68948 5.68948 4.032 Created 454 atoms create_atoms CPU = 8.70228e-05 secs 454 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 10 20 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 8.875 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 900 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 10 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 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) = 4.993 | 4.993 | 4.993 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2985.6411 0 -2985.6411 9199.4684 56 0 -3018.705 0 -3018.705 -1339.6132 Loop time of 0.33736 on 1 procs for 56 steps with 900 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2985.64108082 -3018.70296603 -3018.70497971 Force two-norm initial, final = 22.9096 0.0944814 Force max component initial, final = 5.51253 0.0199262 Final line search alpha, max atom move = 1 0.0199262 Iterations, force evaluations = 56 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32829 | 0.32829 | 0.32829 | 0.0 | 97.31 Neigh | 0.0029662 | 0.0029662 | 0.0029662 | 0.0 | 0.88 Comm | 0.0037344 | 0.0037344 | 0.0037344 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002372 | | | 0.70 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6755 ave 6755 max 6755 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: 158852 ave 158852 max 158852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158852 Ave neighs/atom = 176.502 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.993 | 4.993 | 4.993 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -3018.705 0 -3018.705 -1339.6132 14815.314 59 0 -3018.7218 0 -3018.7218 -392.95392 14797.896 Loop time of 0.022558 on 1 procs for 3 steps with 900 atoms 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3018.70497971 -3018.72137011 -3018.72177733 Force two-norm initial, final = 19.3783 0.384338 Force max component initial, final = 18.7275 0.365886 Final line search alpha, max atom move = 0.000266518 9.75152e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0217 | 0.0217 | 0.0217 | 0.0 | 96.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 1.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006058 | | | 2.69 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6750 ave 6750 max 6750 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: 158828 ave 158828 max 158828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158828 Ave neighs/atom = 176.476 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 10 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 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) = 5.131 | 5.131 | 5.131 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3018.7218 0 -3018.7218 -392.95392 Loop time of 1.90735e-06 on 1 procs for 0 steps with 900 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 | | 1.907e-06 | | |100.00 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6750 ave 6750 max 6750 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: 158928 ave 158928 max 158928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158928 Ave neighs/atom = 176.587 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) = 5.131 | 5.131 | 5.131 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 -3018.7218 -3018.7218 42.777072 85.729559 4.0351375 -392.95392 -392.95392 -39.537354 -1145.6757 6.3513169 2.5812478 185.58251 Loop time of 9.53674e-07 on 1 procs for 0 steps with 900 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: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6750 ave 6750 max 6750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 79464 ave 79464 max 79464 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 158928 ave 158928 max 158928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158928 Ave neighs/atom = 176.587 Neighbor list builds = 0 Dangerous builds = 0 900 -3018.72177732607 eV 2.58124781193816 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00