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 = 4.0333 4.0333 4.0333 Created orthogonal box = (0 -52.9003 0) to (37.4033 52.9003 5.70395) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.95875 6.7658 5.70395 Created 694 atoms create_atoms CPU = 0.000541925 secs 694 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.95875 6.7658 5.70395 Created 694 atoms create_atoms CPU = 0.000451088 secs 694 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 25 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 1360 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 5.1 | 5.1 | 5.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4551.9823 0 -4551.9823 633.42055 60 0 -4570.5038 0 -4570.5038 -5088.9697 Loop time of 0.496367 on 1 procs for 60 steps with 1360 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4551.98226754 -4570.49946619 -4570.50377725 Force two-norm initial, final = 27.0597 0.146322 Force max component initial, final = 5.7019 0.0150326 Final line search alpha, max atom move = 1 0.0150326 Iterations, force evaluations = 60 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47784 | 0.47784 | 0.47784 | 0.0 | 96.27 Neigh | 0.010451 | 0.010451 | 0.010451 | 0.0 | 2.11 Comm | 0.0047319 | 0.0047319 | 0.0047319 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003341 | | | 0.67 Nlocal: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7190 ave 7190 max 7190 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: 192320 ave 192320 max 192320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192320 Ave neighs/atom = 141.412 Neighbor list builds = 2 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 : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.1 | 5.1 | 5.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60 0 -4570.5038 0 -4570.5038 -5088.9697 22572.192 63 0 -4570.6209 0 -4570.6209 -1751.9249 22474.849 Loop time of 0.021908 on 1 procs for 3 steps with 1360 atoms 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4570.50377725 -4570.61921169 -4570.62094471 Force two-norm initial, final = 76.2376 1.03078 Force max component initial, final = 56.198 0.81053 Final line search alpha, max atom move = 0.00013085 0.000106058 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021177 | 0.021177 | 0.021177 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005422 | | | 2.47 Nlocal: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7234 ave 7234 max 7234 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: 192048 ave 192048 max 192048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192048 Ave neighs/atom = 141.212 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 5.238 | 5.238 | 5.238 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4570.6209 0 -4570.6209 -1751.9249 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1360 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 | | 2.146e-06 | | |100.00 Nlocal: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7234 ave 7234 max 7234 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: 192364 ave 192364 max 192364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192364 Ave neighs/atom = 141.444 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) = 5.238 | 5.238 | 5.238 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 -4570.6209 -4570.6209 37.328066 105.80058 5.6907988 -1751.9249 -1751.9249 57.664445 -5269.6534 -43.785673 2.6485093 984.85263 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1360 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: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7234 ave 7234 max 7234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96182 ave 96182 max 96182 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192364 ave 192364 max 192364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192364 Ave neighs/atom = 141.444 Neighbor list builds = 0 Dangerous builds = 0 1360 -4570.62094471438 eV 2.64850925334194 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00