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 -33.3009 0) to (16.649 33.3009 2.85528) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.91741 3.91741 2.85528 Created 137 atoms create_atoms CPU = 6.29425e-05 secs 137 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.91741 3.91741 2.85528 Created 137 atoms create_atoms CPU = 3.29018e-05 secs 137 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 = 5 18 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 7.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 271 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 = 5 18 1 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) = 4.436 | 4.436 | 4.436 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1069.4947 0 -1069.4947 67933.479 29 0 -1110.1215 0 -1110.1215 3606.8025 Loop time of 0.063658 on 1 procs for 29 steps with 271 atoms 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1069.49469957 -1110.1207145 -1110.12152298 Force two-norm initial, final = 98.3288 0.115764 Force max component initial, final = 35.8795 0.0414394 Final line search alpha, max atom move = 1 0.0414394 Iterations, force evaluations = 29 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061874 | 0.061874 | 0.061874 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012543 | 0.0012543 | 0.0012543 | 0.0 | 1.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005298 | | | 0.83 Nlocal: 271 ave 271 max 271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3868 ave 3868 max 3868 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: 45492 ave 45492 max 45492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45492 Ave neighs/atom = 167.867 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 : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.436 | 4.436 | 4.436 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -1110.1215 0 -1110.1215 3606.8025 3166.0818 34 0 -1110.166 0 -1110.166 2385.036 3166.7568 Loop time of 0.00715303 on 1 procs for 5 steps with 271 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1110.12152298 -1110.16566917 -1110.16596744 Force two-norm initial, final = 14.7375 0.17251 Force max component initial, final = 11.1654 0.0311955 Final line search alpha, max atom move = 0.00114333 3.56668e-05 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0066943 | 0.0066943 | 0.0066943 | 0.0 | 93.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 1.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003309 | | | 4.63 Nlocal: 271 ave 271 max 271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3881 ave 3881 max 3881 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: 45238 ave 45238 max 45238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45238 Ave neighs/atom = 166.93 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 = 5 18 1 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) = 4.574 | 4.574 | 4.574 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1110.166 0 -1110.166 2385.036 Loop time of 9.53674e-07 on 1 procs for 0 steps with 271 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: 271 ave 271 max 271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3928 ave 3928 max 3928 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: 45234 ave 45234 max 45234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45234 Ave neighs/atom = 166.915 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) = 4.574 | 4.574 | 4.574 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 -1110.166 -1110.166 16.580831 66.601705 2.8676298 2385.036 2385.036 12.118427 7142.2595 0.72992775 2.2692066 171.93245 Loop time of 9.53674e-07 on 1 procs for 0 steps with 271 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: 271 ave 271 max 271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3928 ave 3928 max 3928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22617 ave 22617 max 22617 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45234 ave 45234 max 45234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45234 Ave neighs/atom = 166.915 Neighbor list builds = 0 Dangerous builds = 0 271 -1110.16596743763 eV 2.26920663516188 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00