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 = 3.62844 3.62844 3.62844 Created orthogonal box = (0 -58.9588 0) to (12.0342 58.9588 8.88783) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.47008 5.35956 5.92522 Created 530 atoms create_atoms CPU = 0.000439167 secs 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.47008 5.35956 5.92522 Created 530 atoms create_atoms CPU = 0.00031805 secs 530 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 4 32 3 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 1053 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 4 32 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 5.084 | 5.084 | 5.084 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4351.0672 0 -4351.0672 20739.113 227 0 -4418.6176 0 -4418.6176 -11889.343 Loop time of 1.52687 on 1 procs for 227 steps with 1053 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4351.06715966 -4418.61364468 -4418.61761025 Force two-norm initial, final = 77.2882 0.233567 Force max component initial, final = 23.2502 0.0751192 Final line search alpha, max atom move = 1 0.0751192 Iterations, force evaluations = 227 441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4803 | 1.4803 | 1.4803 | 0.0 | 96.95 Neigh | 0.01932 | 0.01932 | 0.01932 | 0.0 | 1.27 Comm | 0.015759 | 0.015759 | 0.015759 | 0.0 | 1.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01153 | | | 0.76 Nlocal: 1053 ave 1053 max 1053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6177 ave 6177 max 6177 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: 160436 ave 160436 max 160436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160436 Ave neighs/atom = 152.361 Neighbor list builds = 4 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 : 227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.084 | 5.084 | 5.084 Mbytes Step Temp E_pair E_mol TotEng Press Volume 227 0 -4418.6176 0 -4418.6176 -11889.343 12612.212 257 0 -4423.8588 0 -4423.8588 -9991.6107 12593.81 Loop time of 0.134037 on 1 procs for 30 steps with 1053 atoms 104.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4418.61761025 -4423.85827284 -4423.85881979 Force two-norm initial, final = 320.412 3.56789 Force max component initial, final = 226.878 2.31815 Final line search alpha, max atom move = 0.000384482 0.000891289 Iterations, force evaluations = 30 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12822 | 0.12822 | 0.12822 | 0.0 | 95.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001164 | 0.001164 | 0.001164 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004653 | | | 3.47 Nlocal: 1053 ave 1053 max 1053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6103 ave 6103 max 6103 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: 160976 ave 160976 max 160976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160976 Ave neighs/atom = 152.874 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 4 32 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 5.22 | 5.22 | 5.22 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4423.8588 0 -4423.8588 -9991.6107 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1053 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: 1053 ave 1053 max 1053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6148 ave 6148 max 6148 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: 160910 ave 160910 max 160910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160910 Ave neighs/atom = 152.811 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) = 5.22 | 5.22 | 5.22 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 -4423.8588 -4423.8588 11.760956 117.91767 9.0810407 -9991.6107 -9991.6107 288.21809 -30382.124 119.07384 2.2942127 1671.8102 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1053 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: 1053 ave 1053 max 1053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6148 ave 6148 max 6148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80455 ave 80455 max 80455 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 160910 ave 160910 max 160910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160910 Ave neighs/atom = 152.811 Neighbor list builds = 0 Dangerous builds = 0 1053 -4423.85881978662 eV 2.29421265615346 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01