LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.61315 3.61315 3.61315 Created orthogonal box = (0 -41.8288 0) to (29.5749 41.8288 5.10976) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.73841 6.24257 5.10976 Created 538 atoms create_atoms CPU = 0.00131392 secs 538 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.73841 6.24257 5.10976 Created 538 atoms create_atoms CPU = 0.00106096 secs 538 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 6 16 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 10.4596 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 1058 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 6 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 6.264 | 6.264 | 6.264 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3635.5364 0 -3635.5364 4519.7736 87 0 -3687.3973 0 -3687.3973 -16097.027 Loop time of 2.42985 on 1 procs for 87 steps with 1058 atoms 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3635.5364313 -3687.39377353 -3687.39727848 Force two-norm initial, final = 36.7887 0.226559 Force max component initial, final = 12.4113 0.0361473 Final line search alpha, max atom move = 1 0.0361473 Iterations, force evaluations = 87 153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3878 | 2.3878 | 2.3878 | 0.0 | 98.27 Neigh | 0.015936 | 0.015936 | 0.015936 | 0.0 | 0.66 Comm | 0.014284 | 0.014284 | 0.014284 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01181 | | | 0.49 Nlocal: 1058 ave 1058 max 1058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10262 ave 10262 max 10262 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: 404088 ave 404088 max 404088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404088 Ave neighs/atom = 381.936 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 87 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.264 | 6.264 | 6.264 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87 0 -3687.3973 0 -3687.3973 -16097.027 12642.402 100 0 -3689.0086 0 -3689.0086 2241.8547 12467.847 Loop time of 0.238097 on 1 procs for 13 steps with 1058 atoms 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3687.39727848 -3689.00837748 -3689.00861769 Force two-norm initial, final = 273.181 0.960626 Force max component initial, final = 247.678 0.873707 Final line search alpha, max atom move = 0.000309235 0.00027018 Iterations, force evaluations = 13 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2328 | 0.2328 | 0.2328 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012279 | 0.0012279 | 0.0012279 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004069 | | | 1.71 Nlocal: 1058 ave 1058 max 1058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10192 ave 10192 max 10192 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: 410708 ave 410708 max 410708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410708 Ave neighs/atom = 388.193 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 6 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 6.401 | 6.401 | 6.401 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3689.0086 0 -3689.0086 2241.8547 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1058 atoms 167.8% 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 | | 1.192e-06 | | |100.00 Nlocal: 1058 ave 1058 max 1058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10252 ave 10252 max 10252 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: 415424 ave 415424 max 415424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415424 Ave neighs/atom = 392.65 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) = 6.401 | 6.401 | 6.401 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 -3689.0086 -3689.0086 29.220793 83.657653 5.1002772 2241.8547 2241.8547 -110.93119 6819.3914 17.10377 2.351831 1067.2739 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1058 atoms 209.7% 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: 1058 ave 1058 max 1058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10252 ave 10252 max 10252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207712 ave 207712 max 207712 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 415424 ave 415424 max 415424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415424 Ave neighs/atom = 392.65 Neighbor list builds = 0 Dangerous builds = 0 1058 -3689.00861769172 eV 2.35183097535534 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02