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 = 2.86 2.86 2.86 Created orthogonal box = (0 -37.945 0) to (13.4146 37.945 4.04465) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.87803 4.31161 4.04465 Created 177 atoms create_atoms CPU = 0.000267982 secs 177 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.87803 4.31161 4.04465 Created 177 atoms create_atoms CPU = 0.000108957 secs 177 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 4 22 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 347 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 4 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.452 | 4.452 | 4.452 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1468.5783 0 -1468.5783 6634.9508 173 0 -1511.3245 0 -1511.3245 54181.658 Loop time of 0.387061 on 1 procs for 173 steps with 347 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 = -1468.57833713 -1511.32317157 -1511.32453541 Force two-norm initial, final = 26.7143 0.192987 Force max component initial, final = 7.92785 0.0450704 Final line search alpha, max atom move = 1 0.0450704 Iterations, force evaluations = 173 316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37361 | 0.37361 | 0.37361 | 0.0 | 96.52 Neigh | 0.0030119 | 0.0030119 | 0.0030119 | 0.0 | 0.78 Comm | 0.0068297 | 0.0068297 | 0.0068297 | 0.0 | 1.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00361 | | | 0.93 Nlocal: 347 ave 347 max 347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3472 ave 3472 max 3472 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: 45770 ave 45770 max 45770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45770 Ave neighs/atom = 131.902 Neighbor list builds = 2 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 : 173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.453 | 4.453 | 4.453 Mbytes Step Temp E_pair E_mol TotEng Press Volume 173 0 -1511.3245 0 -1511.3245 54181.658 4117.5888 199 0 -1513.1383 0 -1513.1383 7900.2303 4199.1306 Loop time of 0.0314441 on 1 procs for 26 steps with 347 atoms 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1511.32453541 -1513.13779245 -1513.13826801 Force two-norm initial, final = 203.894 3.16474 Force max component initial, final = 179.398 2.33747 Final line search alpha, max atom move = 0.000945464 0.00220999 Iterations, force evaluations = 26 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029199 | 0.029199 | 0.029199 | 0.0 | 92.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00171 | | | 5.44 Nlocal: 347 ave 347 max 347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3488 ave 3488 max 3488 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: 45698 ave 45698 max 45698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45698 Ave neighs/atom = 131.695 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 4 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.591 | 4.591 | 4.591 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1513.1383 0 -1513.1383 7900.2303 Loop time of 9.53674e-07 on 1 procs for 0 steps with 347 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: 347 ave 347 max 347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3488 ave 3488 max 3488 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: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 125.066 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) = 4.591 | 4.591 | 4.591 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 -1513.1383 -1513.1383 13.432613 75.890064 4.1192104 7900.2303 7900.2303 -487.17387 25096.166 -908.30103 2.3004184 2272.4153 Loop time of 9.53674e-07 on 1 procs for 0 steps with 347 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: 347 ave 347 max 347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3488 ave 3488 max 3488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21699 ave 21699 max 21699 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 125.066 Neighbor list builds = 0 Dangerous builds = 0 347 -1513.13826801451 eV 2.3004183549886 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00