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 = 2.81478 2.81478 2.81478 Created orthogonal box = (0 -37.3451 0) to (13.2025 37.3451 3.9807) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8009 4.24344 3.9807 Created 178 atoms create_atoms CPU = 0.000137091 secs 178 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8009 4.24344 3.9807 Created 178 atoms create_atoms CPU = 0.000103951 secs 178 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 4 20 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 352 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 4 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.464 | 4.464 | 4.464 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1328.9565 0 -1328.9565 91567.435 37 0 -1443.6753 0 -1443.6753 8135.8786 Loop time of 0.104062 on 1 procs for 37 steps with 352 atoms 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1328.95647271 -1443.67397397 -1443.67532481 Force two-norm initial, final = 279.965 0.161297 Force max component initial, final = 93.0678 0.0391174 Final line search alpha, max atom move = 1 0.0391174 Iterations, force evaluations = 37 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10143 | 0.10143 | 0.10143 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017619 | 0.0017619 | 0.0017619 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008707 | | | 0.84 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4153 ave 4153 max 4153 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: 58808 ave 58808 max 58808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58808 Ave neighs/atom = 167.068 Neighbor list builds = 0 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 : 37 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37 0 -1443.6753 0 -1443.6753 8135.8786 3925.3482 40 0 -1443.7148 0 -1443.7148 1041.6442 3939.6574 Loop time of 0.00805593 on 1 procs for 3 steps with 352 atoms 124.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1443.67532481 -1443.71358574 -1443.71481861 Force two-norm initial, final = 29.1463 1.1028 Force max component initial, final = 25.2605 1.05543 Final line search alpha, max atom move = 0.000207355 0.000218848 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0075848 | 0.0075848 | 0.0075848 | 0.0 | 94.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003555 | | | 4.41 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4153 ave 4153 max 4153 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: 58456 ave 58456 max 58456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58456 Ave neighs/atom = 166.068 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 4 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.602 | 4.602 | 4.602 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1443.7148 0 -1443.7148 1041.6442 Loop time of 9.53674e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4153 ave 4153 max 4153 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: 58392 ave 58392 max 58392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58392 Ave neighs/atom = 165.886 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) = 4.602 | 4.602 | 4.602 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 -1443.7148 -1443.7148 13.235435 74.690149 3.9852623 1041.6442 1041.6442 67.130494 3487.514 -429.71197 2.2851371 186.42242 Loop time of 9.53674e-07 on 1 procs for 0 steps with 352 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: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4153 ave 4153 max 4153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29196 ave 29196 max 29196 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 58392 ave 58392 max 58392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58392 Ave neighs/atom = 165.886 Neighbor list builds = 0 Dangerous builds = 0 352 -1443.71481860623 eV 2.28513711756808 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00