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 = 3.61315 3.61315 3.61315 Created orthogonal box = (0 -50.8451 0) to (11.9835 50.8451 5.10976) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.44703 6.16261 5.10976 Created 266 atoms create_atoms CPU = 0.000695944 secs 266 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.44703 6.16261 5.10976 Created 266 atoms create_atoms CPU = 0.000499964 secs 266 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 3 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 10.4596 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 520 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 3 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 5.025 | 5.025 | 5.025 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1793.1177 0 -1793.1177 -1564.364 59 0 -1807.9118 0 -1807.9118 -16301.737 Loop time of 0.788168 on 1 procs for 59 steps with 520 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 = -1793.11773386 -1807.91005617 -1807.91178599 Force two-norm initial, final = 9.94647 0.159344 Force max component initial, final = 1.97692 0.0271035 Final line search alpha, max atom move = 1 0.0271035 Iterations, force evaluations = 59 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76927 | 0.76927 | 0.76927 | 0.0 | 97.60 Neigh | 0.0080509 | 0.0080509 | 0.0080509 | 0.0 | 1.02 Comm | 0.0082717 | 0.0082717 | 0.0082717 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002573 | | | 0.33 Nlocal: 520 ave 520 max 520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8512 ave 8512 max 8512 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: 198684 ave 198684 max 198684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198684 Ave neighs/atom = 382.085 Neighbor list builds = 1 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 : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.407 | 5.407 | 5.407 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -1807.9118 0 -1807.9118 -16301.737 6226.7595 71 0 -1808.4253 0 -1808.4253 -3519.4617 6164.5418 Loop time of 0.105487 on 1 procs for 12 steps with 520 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 = -1807.91178599 -1808.42453692 -1808.42532866 Force two-norm initial, final = 96.1271 0.522331 Force max component initial, final = 92.099 0.321735 Final line search alpha, max atom move = 0.000457572 0.000147217 Iterations, force evaluations = 12 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1018 | 0.1018 | 0.1018 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002714 | | | 2.57 Nlocal: 520 ave 520 max 520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8458 ave 8458 max 8458 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: 198904 ave 198904 max 198904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198904 Ave neighs/atom = 382.508 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 3 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 5.545 | 5.545 | 5.545 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1808.4253 0 -1808.4253 -3519.4617 Loop time of 9.53674e-07 on 1 procs for 0 steps with 520 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: 520 ave 520 max 520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8561 ave 8561 max 8561 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: 201828 ave 201828 max 201828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201828 Ave neighs/atom = 388.131 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) = 5.545 | 5.545 | 5.545 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 -1808.4253 -1808.4253 11.847324 101.69023 5.116834 -3519.4617 -3519.4617 -67.581542 -10407.068 -83.735185 2.3660692 345.21667 Loop time of 2.14577e-06 on 1 procs for 0 steps with 520 atoms 93.2% 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 | | 2.146e-06 | | |100.00 Nlocal: 520 ave 520 max 520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8561 ave 8561 max 8561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100914 ave 100914 max 100914 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 201828 ave 201828 max 201828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201828 Ave neighs/atom = 388.131 Neighbor list builds = 0 Dangerous builds = 0 520 -1808.42532865878 eV 2.36606921881861 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00