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 = 3.63903 3.63903 3.63903 Created orthogonal box = (0 -39.3658 0) to (13.1207 39.3658 3.63903) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.04643 5.04643 3.63903 Created 158 atoms create_atoms CPU = 0.000210047 secs 158 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.04643 5.04643 3.63903 Created 158 atoms create_atoms CPU = 6.69956e-05 secs 158 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 = 4 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 6 atoms, new total = 310 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 = 4 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) = 4.466 | 4.466 | 4.466 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1042.2885 0 -1042.2885 21229.6 64 0 -1056.2194 0 -1056.2194 -3909.8803 Loop time of 0.164228 on 1 procs for 64 steps with 310 atoms 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1042.28852741 -1056.21850105 -1056.21942016 Force two-norm initial, final = 22.3218 0.0785406 Force max component initial, final = 9.48784 0.00871961 Final line search alpha, max atom move = 1 0.00871961 Iterations, force evaluations = 64 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15691 | 0.15691 | 0.15691 | 0.0 | 95.54 Neigh | 0.0031171 | 0.0031171 | 0.0031171 | 0.0 | 1.90 Comm | 0.0029657 | 0.0029657 | 0.0029657 | 0.0 | 1.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001234 | | | 0.75 Nlocal: 310 ave 310 max 310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4249 ave 4249 max 4249 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: 54448 ave 54448 max 54448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54448 Ave neighs/atom = 175.639 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 : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.466 | 4.466 | 4.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64 0 -1056.2194 0 -1056.2194 -3909.8803 3759.167 67 0 -1056.2352 0 -1056.2352 43.38494 3748.8978 Loop time of 0.00948715 on 1 procs for 3 steps with 310 atoms 105.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1056.21942016 -1056.23511394 -1056.23522175 Force two-norm initial, final = 15.6373 0.0841437 Force max component initial, final = 12.5605 0.0150823 Final line search alpha, max atom move = 0.00213833 3.22511e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0089452 | 0.0089452 | 0.0089452 | 0.0 | 94.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003996 | | | 4.21 Nlocal: 310 ave 310 max 310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4238 ave 4238 max 4238 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: 54320 ave 54320 max 54320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54320 Ave neighs/atom = 175.226 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 ghost atom cutoff = 8 binsize = 4, bins = 4 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) = 4.604 | 4.604 | 4.604 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1056.2352 0 -1056.2352 43.38494 Loop time of 9.53674e-07 on 1 procs for 0 steps with 310 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: 310 ave 310 max 310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4238 ave 4238 max 4238 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: 54344 ave 54344 max 54344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54344 Ave neighs/atom = 175.303 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) = 4.604 | 4.604 | 4.604 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 -1056.2352 -1056.2352 13.096231 78.731531 3.6358719 43.38494 43.38494 1.4841568 135.11085 -6.4401861 2.273874 156.006 Loop time of 1.19209e-06 on 1 procs for 0 steps with 310 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: 310 ave 310 max 310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4238 ave 4238 max 4238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27172 ave 27172 max 27172 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54344 ave 54344 max 54344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54344 Ave neighs/atom = 175.303 Neighbor list builds = 0 Dangerous builds = 0 310 -1056.23522175236 eV 2.27387401707556 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00