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 = 2.85528 2.85528 2.85528 Created orthogonal box = (0 -28.8398 0) to (20.3908 28.8398 4.03798) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.59837 4.52344 4.03798 Created 205 atoms create_atoms CPU = 0.000104189 secs 205 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.59837 4.52344 4.03798 Created 205 atoms create_atoms CPU = 5.91278e-05 secs 205 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 6 15 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 7.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 404 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 6 15 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 4.462 | 4.462 | 4.462 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1598.8153 0 -1598.8153 42559.956 33 0 -1651.2613 0 -1651.2613 -9339.4544 Loop time of 0.120651 on 1 procs for 33 steps with 404 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1598.81525508 -1651.25979364 -1651.26132544 Force two-norm initial, final = 128.611 0.195504 Force max component initial, final = 31.5366 0.0515461 Final line search alpha, max atom move = 1 0.0515461 Iterations, force evaluations = 33 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11837 | 0.11837 | 0.11837 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014896 | 0.0014896 | 0.0014896 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007954 | | | 0.66 Nlocal: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3652 ave 3652 max 3652 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: 67310 ave 67310 max 67310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67310 Ave neighs/atom = 166.609 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 : 33 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33 0 -1651.2613 0 -1651.2613 -9339.4544 4749.1857 38 0 -1651.3126 0 -1651.3126 -2611.1086 4730.4123 Loop time of 0.0167849 on 1 procs for 5 steps with 404 atoms 119.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1651.26132544 -1651.31214881 -1651.31255811 Force two-norm initial, final = 31.9158 0.264108 Force max component initial, final = 26.6411 0.0646721 Final line search alpha, max atom move = 0.000326904 2.11416e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016012 | 0.016012 | 0.016012 | 0.0 | 95.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 1.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000582 | | | 3.47 Nlocal: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 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: 67420 ave 67420 max 67420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67420 Ave neighs/atom = 166.881 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 6 15 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1651.3126 0 -1651.3126 -2611.1086 Loop time of 9.53674e-07 on 1 procs for 0 steps with 404 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: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 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: 67460 ave 67460 max 67460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67460 Ave neighs/atom = 166.98 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) = 4.6 | 4.6 | 4.6 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 -1651.3126 -1651.3126 20.314658 57.679534 4.0370835 -2611.1086 -2611.1086 12.037021 -7832.5753 -12.787607 2.2466432 379.0409 Loop time of 9.53674e-07 on 1 procs for 0 steps with 404 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: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33730 ave 33730 max 33730 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 67460 ave 67460 max 67460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67460 Ave neighs/atom = 166.98 Neighbor list builds = 0 Dangerous builds = 0 404 -1651.31255811011 eV 2.24664318581805 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00