LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.03204 4.03204 4.03204 Created orthogonal box = (0 -66.7461 0) to (66.7421 66.7461 4.03204) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.35886 5.35886 4.03204 Created 1097 atoms create_atoms CPU = 0.000452995 secs 1097 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.35886 5.35886 4.03204 Created 1097 atoms create_atoms CPU = 0.000288963 secs 1097 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 16 31 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 8.68 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 27 atoms, new total = 2167 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 16 31 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.68 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) = 6.06 | 6.06 | 6.06 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7241.6714 0 -7241.6714 182.85246 265 0 -7262.8066 0 -7262.8066 -4110.5003 Loop time of 4.45442 on 1 procs for 265 steps with 2167 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 = -7241.67140974 -7262.80657692 -7262.80657692 Force two-norm initial, final = 24.7562 1.49189e-05 Force max component initial, final = 5.55333 3.1277e-06 Final line search alpha, max atom move = 1 3.1277e-06 Iterations, force evaluations = 265 521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3844 | 4.3844 | 4.3844 | 0.0 | 98.43 Neigh | 0.006088 | 0.006088 | 0.006088 | 0.0 | 0.14 Comm | 0.039606 | 0.039606 | 0.039606 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02428 | | | 0.55 Nlocal: 2167 ave 2167 max 2167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13253 ave 13253 max 13253 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: 375394 ave 375394 max 375394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375394 Ave neighs/atom = 173.232 Neighbor list builds = 1 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 : 265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.06 | 6.06 | 6.06 Mbytes Step Temp E_pair E_mol TotEng Press Volume 265 0 -7262.8066 0 -7262.8066 -4110.5003 35923.671 1265 0 -7262.9745 0 -7262.9745 -858.07623 35779.773 Loop time of 16.5287 on 1 procs for 1000 steps with 2167 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7262.80657692 -7262.97445207 -7262.97445215 Force two-norm initial, final = 116.541 0.0302525 Force max component initial, final = 88.2606 0.0158768 Final line search alpha, max atom move = 0.0307908 0.000488859 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.914 | 15.914 | 15.914 | 0.0 | 96.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13514 | 0.13514 | 0.13514 | 0.0 | 0.82 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4797 | | | 2.90 Nlocal: 2167 ave 2167 max 2167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13238 ave 13238 max 13238 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: 376296 ave 376296 max 376296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376296 Ave neighs/atom = 173.648 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 16 31 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.68 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) = 6.198 | 6.198 | 6.198 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7262.9745 0 -7262.9745 -858.07623 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2167 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: 2167 ave 2167 max 2167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13243 ave 13243 max 13243 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: 376470 ave 376470 max 376470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376470 Ave neighs/atom = 173.729 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.198 | 6.198 | 6.198 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 -7262.9745 -7262.9745 66.586674 133.49228 4.0252616 -858.07623 -858.07623 -0.57548116 -2572.9434 -0.70975072 2.5625055 1380.4217 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2167 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: 2167 ave 2167 max 2167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13243 ave 13243 max 13243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188235 ave 188235 max 188235 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376470 ave 376470 max 376470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376470 Ave neighs/atom = 173.729 Neighbor list builds = 0 Dangerous builds = 0 2167 -7262.97445215206 eV 2.56250548225664 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:21