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 = 3.6583 3.6583 3.6583 Created orthogonal box = (0 -38.8919 0) to (38.8882 38.8919 3.6583) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.16215 5.16215 3.6583 Created 453 atoms create_atoms CPU = 0.000180006 secs 453 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.16215 5.16215 3.6583 Created 453 atoms create_atoms CPU = 8.91685e-05 secs 453 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 ghost atom cutoff = 8 binsize = 4, bins = 10 20 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 903 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 ghost atom cutoff = 8 binsize = 4, bins = 10 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.992 | 4.992 | 4.992 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3511.1457 0 -3511.1457 70387.749 159 0 -3623.9492 0 -3623.9492 -17104.402 Loop time of 1.09655 on 1 procs for 159 steps with 903 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3511.14569694 -3623.94583262 -3623.94921561 Force two-norm initial, final = 154.752 0.166282 Force max component initial, final = 36.4475 0.0529608 Final line search alpha, max atom move = 1 0.0529608 Iterations, force evaluations = 159 298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0713 | 1.0713 | 1.0713 | 0.0 | 97.70 Neigh | 0.0073121 | 0.0073121 | 0.0073121 | 0.0 | 0.67 Comm | 0.011518 | 0.011518 | 0.011518 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006431 | | | 0.59 Nlocal: 903 ave 903 max 903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6747 ave 6747 max 6747 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: 158486 ave 158486 max 158486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158486 Ave neighs/atom = 175.511 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 : 159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.992 | 4.992 | 4.992 Mbytes Step Temp E_pair E_mol TotEng Press Volume 159 0 -3623.9492 0 -3623.9492 -17104.402 11065.88 200 0 -3634.8937 0 -3634.8937 -17665.129 11078.119 Loop time of 0.176277 on 1 procs for 41 steps with 903 atoms 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3623.94921561 -3634.89128802 -3634.89366414 Force two-norm initial, final = 391.508 7.24973 Force max component initial, final = 296.298 5.94021 Final line search alpha, max atom move = 0.000391007 0.00232266 Iterations, force evaluations = 41 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16571 | 0.16571 | 0.16571 | 0.0 | 94.01 Neigh | 0.002943 | 0.002943 | 0.002943 | 0.0 | 1.67 Comm | 0.0017788 | 0.0017788 | 0.0017788 | 0.0 | 1.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005845 | | | 3.32 Nlocal: 903 ave 903 max 903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6862 ave 6862 max 6862 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: 158696 ave 158696 max 158696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158696 Ave neighs/atom = 175.743 Neighbor list builds = 1 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 ghost atom cutoff = 8 binsize = 4, bins = 10 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.131 | 5.131 | 5.131 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3634.8937 0 -3634.8937 -17665.129 Loop time of 9.53674e-07 on 1 procs for 0 steps with 903 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: 903 ave 903 max 903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6897 ave 6897 max 6897 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: 155090 ave 155090 max 155090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155090 Ave neighs/atom = 171.75 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) = 5.131 | 5.131 | 5.131 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 -3634.8937 -3634.8937 37.543962 77.783764 3.7934726 -17665.129 -17665.129 -829.40772 -51658.204 -507.77598 2.2654226 270.53847 Loop time of 9.53674e-07 on 1 procs for 0 steps with 903 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: 903 ave 903 max 903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6897 ave 6897 max 6897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77545 ave 77545 max 77545 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 155090 ave 155090 max 155090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155090 Ave neighs/atom = 171.75 Neighbor list builds = 0 Dangerous builds = 0 903 -3634.89366414389 eV 2.26542258236023 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01