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 -48.8745 0) to (24.4358 48.8745 2.86) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.68211 3.68211 2.86 Created 293 atoms create_atoms CPU = 0.000204086 secs 293 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.68211 3.68211 2.86 Created 293 atoms create_atoms CPU = 8.2016e-05 secs 293 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 = 7 28 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 578 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 = 7 28 1 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) = 4.523 | 4.523 | 4.523 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2412.8412 0 -2412.8412 21384.374 278 0 -2488.8594 0 -2488.8594 26025.72 Loop time of 1.12895 on 1 procs for 278 steps with 578 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2412.84122764 -2488.85692102 -2488.85939056 Force two-norm initial, final = 117.776 0.274516 Force max component initial, final = 39.9834 0.0743716 Final line search alpha, max atom move = 0.843944 0.0627655 Iterations, force evaluations = 278 547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.092 | 1.092 | 1.092 | 0.0 | 96.73 Neigh | 0.006958 | 0.006958 | 0.006958 | 0.0 | 0.62 Comm | 0.020402 | 0.020402 | 0.020402 | 0.0 | 1.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00959 | | | 0.85 Nlocal: 578 ave 578 max 578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5730 ave 5730 max 5730 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: 76468 ave 76468 max 76468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76468 Ave neighs/atom = 132.298 Neighbor list builds = 3 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 : 278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.524 | 4.524 | 4.524 Mbytes Step Temp E_pair E_mol TotEng Press Volume 278 0 -2488.8594 0 -2488.8594 26025.72 6831.339 388 0 -2521.7643 0 -2521.7643 36569.523 6771.7319 Loop time of 0.272766 on 1 procs for 110 steps with 578 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2488.85939056 -2521.76280289 -2521.76433985 Force two-norm initial, final = 652.329 4.91007 Force max component initial, final = 488.466 2.80464 Final line search alpha, max atom move = 0.000262631 0.000736585 Iterations, force evaluations = 110 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25215 | 0.25215 | 0.25215 | 0.0 | 92.44 Neigh | 0.0021279 | 0.0021279 | 0.0021279 | 0.0 | 0.78 Comm | 0.0042984 | 0.0042984 | 0.0042984 | 0.0 | 1.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01419 | | | 5.20 Nlocal: 578 ave 578 max 578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5962 ave 5962 max 5962 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: 77522 ave 77522 max 77522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77522 Ave neighs/atom = 134.121 Neighbor list builds = 1 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 = 8 28 1 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) = 4.665 | 4.665 | 4.665 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2521.7643 0 -2521.7643 36569.523 Loop time of 9.53674e-07 on 1 procs for 0 steps with 578 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: 578 ave 578 max 578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6037 ave 6037 max 6037 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: 78618 ave 78618 max 78618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78618 Ave neighs/atom = 136.017 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) = 4.665 | 4.665 | 4.665 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 -2521.7643 -2521.7643 25.986381 97.749083 2.6658841 36569.523 36569.523 705.67852 108401.02 601.87399 2.3206834 2045.8251 Loop time of 9.53674e-07 on 1 procs for 0 steps with 578 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: 578 ave 578 max 578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6037 ave 6037 max 6037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39309 ave 39309 max 39309 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 78618 ave 78618 max 78618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78618 Ave neighs/atom = 136.017 Neighbor list builds = 0 Dangerous builds = 0 578 -2521.76433984515 eV 2.32068341926433 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01