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 = 2.85526 2.85526 2.85526 Created orthogonal box = (0 -39.2562 0) to (10.6834 39.2562 6.99393) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5786 4.36148 4.66262 Created 254 atoms create_atoms CPU = 0.000253916 secs 254 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5786 4.36148 4.66262 Created 254 atoms create_atoms CPU = 0.000114918 secs 254 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 3 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 500 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 3 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.554 | 4.554 | 4.554 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2024.5313 0 -2024.5313 44026.148 34 0 -2055.0225 0 -2055.0225 -6434.1661 Loop time of 0.126265 on 1 procs for 34 steps with 500 atoms 103.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2024.53127219 -2055.02100293 -2055.02246319 Force two-norm initial, final = 114.507 0.117763 Force max component initial, final = 25.5664 0.0269748 Final line search alpha, max atom move = 1 0.0269748 Iterations, force evaluations = 34 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12351 | 0.12351 | 0.12351 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017984 | 0.0017984 | 0.0017984 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009549 | | | 0.76 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4251 ave 4251 max 4251 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: 84056 ave 84056 max 84056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84056 Ave neighs/atom = 168.112 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 : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.554 | 4.554 | 4.554 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -2055.0225 0 -2055.0225 -6434.1661 5866.3549 37 0 -2055.0623 0 -2055.0623 -762.33058 5847.1134 Loop time of 0.0128601 on 1 procs for 3 steps with 500 atoms 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2055.02246319 -2055.06226424 -2055.06227712 Force two-norm initial, final = 34.2915 0.403915 Force max component initial, final = 24.2653 0.2682 Final line search alpha, max atom move = 0.0260664 0.006991 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012159 | 0.012159 | 0.012159 | 0.0 | 94.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005519 | | | 4.29 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4251 ave 4251 max 4251 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: 84232 ave 84232 max 84232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84232 Ave neighs/atom = 168.464 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 3 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.692 | 4.692 | 4.692 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2055.0623 0 -2055.0623 -762.33058 Loop time of 9.53674e-07 on 1 procs for 0 steps with 500 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: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4253 ave 4253 max 4253 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: 84272 ave 84272 max 84272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84272 Ave neighs/atom = 168.544 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) = 4.692 | 4.692 | 4.692 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 -2055.0623 -2055.0623 10.66538 78.512334 6.9827631 -762.33058 -762.33058 72.897569 -2286.5169 -73.372463 2.2278614 335.04647 Loop time of 1.90735e-06 on 1 procs for 0 steps with 500 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 | | 1.907e-06 | | |100.00 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4253 ave 4253 max 4253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42136 ave 42136 max 42136 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 84272 ave 84272 max 84272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84272 Ave neighs/atom = 168.544 Neighbor list builds = 0 Dangerous builds = 0 500 -2055.06227711888 eV 2.2278613894342 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00