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 = 2.86595 2.86595 2.86595 Created orthogonal box = (0 -42.415 0) to (34.6294 42.415 7.02011) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.26938 4.06692 4.68007 Created 878 atoms create_atoms CPU = 0.00027895 secs 878 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.26938 4.06692 4.68007 Created 878 atoms create_atoms CPU = 0.00019598 secs 878 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 = 10 23 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 1736 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 = 10 23 2 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) = 5.567 | 5.567 | 5.567 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7270.3164 0 -7270.3164 24212.835 63 0 -7405.487 0 -7405.487 -5373.0082 Loop time of 0.620953 on 1 procs for 63 steps with 1736 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7270.3163536 -7405.47979943 -7405.48695388 Force two-norm initial, final = 216.683 0.307103 Force max component initial, final = 55.6586 0.0526669 Final line search alpha, max atom move = 1 0.0526669 Iterations, force evaluations = 63 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60383 | 0.60383 | 0.60383 | 0.0 | 97.24 Neigh | 0.0073731 | 0.0073731 | 0.0073731 | 0.0 | 1.19 Comm | 0.0051596 | 0.0051596 | 0.0051596 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004586 | | | 0.74 Nlocal: 1736 ave 1736 max 1736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7146 ave 7146 max 7146 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: 285664 ave 285664 max 285664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285664 Ave neighs/atom = 164.553 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 : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.567 | 5.567 | 5.567 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -7405.487 0 -7405.487 -5373.0082 20622.361 66 0 -7405.6286 0 -7405.6286 89.193268 20553.062 Loop time of 0.0371051 on 1 procs for 3 steps with 1736 atoms 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7405.48695388 -7405.62853387 -7405.62863525 Force two-norm initial, final = 117.53 0.353834 Force max component initial, final = 91.5144 0.0580291 Final line search alpha, max atom move = 0.000623169 3.61619e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03584 | 0.03584 | 0.03584 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009935 | | | 2.68 Nlocal: 1736 ave 1736 max 1736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7123 ave 7123 max 7123 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: 285640 ave 285640 max 285640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285640 Ave neighs/atom = 164.539 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 = 10 23 2 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) = 5.706 | 5.706 | 5.706 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7405.6286 0 -7405.6286 89.193268 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1736 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 | | 1.192e-06 | | |100.00 Nlocal: 1736 ave 1736 max 1736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7183 ave 7183 max 7183 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: 285796 ave 285796 max 285796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285796 Ave neighs/atom = 164.629 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) = 5.706 | 5.706 | 5.706 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 -7405.6286 -7405.6286 34.580511 84.830047 7.0064078 89.193268 89.193268 -4.5171656 270.61636 1.480612 2.2901624 1180.0115 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1736 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: 1736 ave 1736 max 1736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7183 ave 7183 max 7183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 142898 ave 142898 max 142898 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285796 ave 285796 max 285796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285796 Ave neighs/atom = 164.629 Neighbor list builds = 0 Dangerous builds = 0 1736 -7405.62822135686 eV 2.29016236678791 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00