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 = 3.16669 3.16669 3.16669 Created orthogonal box = (0 -44.5624 0) to (10.5027 44.5624 4.47837) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.77396 5.40112 4.47837 Created 134 atoms create_atoms CPU = 0.000194788 secs 134 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.77396 5.40112 4.47837 Created 134 atoms create_atoms CPU = 8.60691e-05 secs 134 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 4 27 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 6.7012 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 264 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 4 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7012 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) = 4.423 | 4.423 | 4.423 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 39.243923 0 39.243923 20369.655 76 0 10.279856 0 10.279856 11526.882 Loop time of 7.17598 on 1 procs for 76 steps with 264 atoms 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 39.2439226074 10.2798641973 10.2798555383 Force two-norm initial, final = 39.355 0.00956979 Force max component initial, final = 11.2607 0.00126064 Final line search alpha, max atom move = 1 0.00126064 Iterations, force evaluations = 76 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1718 | 7.1718 | 7.1718 | 0.0 | 99.94 Neigh | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.01 Comm | 0.0023181 | 0.0023181 | 0.0023181 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001222 | | | 0.02 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2472 ave 2472 max 2472 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: 17072 ave 17072 max 17072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17072 Ave neighs/atom = 64.6667 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 : 76 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.423 | 4.423 | 4.423 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76 0 10.279856 0 10.279856 11526.882 4191.9874 80 0 10.245333 0 10.245333 3870.7722 4204.1368 Loop time of 0.369153 on 1 procs for 4 steps with 264 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 10.2798555383 10.245340706 10.245332666 Force two-norm initial, final = 32.4936 0.481968 Force max component initial, final = 25.1866 0.336689 Final line search alpha, max atom move = 0.114072 0.0384067 Iterations, force evaluations = 4 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36867 | 0.36867 | 0.36867 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003629 | | | 0.10 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2480 ave 2480 max 2480 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: 17088 ave 17088 max 17088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17088 Ave neighs/atom = 64.7273 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 4 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7012 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) = 4.561 | 4.561 | 4.561 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 10.245333 0 10.245333 3870.7722 Loop time of 9.53674e-07 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2480 ave 2480 max 2480 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: 17088 ave 17088 max 17088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17088 Ave neighs/atom = 64.7273 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) = 4.561 | 4.561 | 4.561 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 10.245333 10.245333 10.513502 89.124788 4.4867403 3870.7722 3870.7722 128.44256 11355.337 128.53739 2.4937254 179.99587 Loop time of 9.53674e-07 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2480 ave 2480 max 2480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8544 ave 8544 max 8544 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17088 ave 17088 max 17088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17088 Ave neighs/atom = 64.7273 Neighbor list builds = 0 Dangerous builds = 0 264 -1805.29521235703 eV 2.49372544703333 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07