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 = 3.1435 3.1435 3.1435 Created orthogonal box = (0 -33.5665 0) to (23.7329 33.5665 4.44558) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.41277 5.29948 4.44558 Created 230 atoms create_atoms CPU = 0.000627995 secs 230 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.41277 5.29948 4.44558 Created 230 atoms create_atoms CPU = 0.000500917 secs 230 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 5 14 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 10.0166 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 458 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 5 14 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 4.906 | 4.906 | 4.906 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2697.727 0 -2697.727 171476.94 166 0 -3066.5777 0 -3066.5777 22877.708 Loop time of 1.33279 on 1 procs for 166 steps with 458 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2697.72704912 -3066.5749712 -3066.57772527 Force two-norm initial, final = 514.326 0.297741 Force max component initial, final = 116.568 0.0525787 Final line search alpha, max atom move = 1 0.0525787 Iterations, force evaluations = 166 295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2788 | 1.2788 | 1.2788 | 0.0 | 95.95 Neigh | 0.03227 | 0.03227 | 0.03227 | 0.0 | 2.42 Comm | 0.015817 | 0.015817 | 0.015817 | 0.0 | 1.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0059 | | | 0.44 Nlocal: 458 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6094 ave 6094 max 6094 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: 124504 ave 124504 max 124504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124504 Ave neighs/atom = 271.843 Neighbor list builds = 7 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 : 166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.906 | 4.906 | 4.906 Mbytes Step Temp E_pair E_mol TotEng Press Volume 166 0 -3066.5777 0 -3066.5777 22877.708 7082.9803 186 0 -3071.1284 0 -3071.1284 -23960.319 7194.9415 Loop time of 0.10742 on 1 procs for 20 steps with 458 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3066.57772527 -3071.12799016 -3071.12841881 Force two-norm initial, final = 492.585 1.94259 Force max component initial, final = 491.795 0.982074 Final line search alpha, max atom move = 0.000319038 0.000313319 Iterations, force evaluations = 20 21 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10261 | 0.10261 | 0.10261 | 0.0 | 95.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012219 | 0.0012219 | 0.0012219 | 0.0 | 1.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003583 | | | 3.34 Nlocal: 458 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6124 ave 6124 max 6124 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: 124360 ave 124360 max 124360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124360 Ave neighs/atom = 271.528 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 5 14 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 5.035 | 5.035 | 5.035 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3071.1284 0 -3071.1284 -23960.319 Loop time of 9.53674e-07 on 1 procs for 0 steps with 458 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 | | 9.537e-07 | | |100.00 Nlocal: 458 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5032 ave 5032 max 5032 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: 124260 ave 124260 max 124260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124260 Ave neighs/atom = 271.31 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) = 5.035 | 5.035 | 5.035 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 -3071.1284 -3071.1284 23.656398 67.133084 4.5304574 -23960.319 -23960.319 217.98416 -72162.737 63.79669 2.5555145 2881.1047 Loop time of 2.14577e-06 on 1 procs for 0 steps with 458 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 458 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5032 ave 5032 max 5032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62130 ave 62130 max 62130 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124260 ave 124260 max 124260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124260 Ave neighs/atom = 271.31 Neighbor list builds = 0 Dangerous builds = 0 458 -3071.12841880913 eV 2.5555144929038 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01