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 = 4.05 4.05 4.05 Created orthogonal box = (0 -41.3061 0) to (35.7686 41.3061 7.01481) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.42001 6.35416 7.01481 Created 629 atoms create_atoms CPU = 0.000462055 secs 629 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.42001 6.35416 7.01481 Created 628 atoms create_atoms CPU = 0.000316143 secs 628 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 9 19 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 8.72488 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1233 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 9 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 5.447 | 5.447 | 5.447 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4110.614 0 -4110.614 -748.37943 88 0 -4126.8251 0 -4126.8251 -3317.4418 Loop time of 0.812188 on 1 procs for 88 steps with 1233 atoms 101.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4110.61401957 -4126.82132916 -4126.8250675 Force two-norm initial, final = 13.6122 0.135881 Force max component initial, final = 2.53199 0.0167101 Final line search alpha, max atom move = 1 0.0167101 Iterations, force evaluations = 88 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78616 | 0.78616 | 0.78616 | 0.0 | 96.80 Neigh | 0.01404 | 0.01404 | 0.01404 | 0.0 | 1.73 Comm | 0.0068426 | 0.0068426 | 0.0068426 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005141 | | | 0.63 Nlocal: 1233 ave 1233 max 1233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6127 ave 6127 max 6127 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: 212864 ave 212864 max 212864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212864 Ave neighs/atom = 172.639 Neighbor list builds = 3 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 : 88 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.447 | 5.447 | 5.447 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88 0 -4126.8251 0 -4126.8251 -3317.4418 20728.229 92 0 -4126.9304 0 -4126.9304 -139.28444 20644.348 Loop time of 0.0388041 on 1 procs for 4 steps with 1233 atoms 103.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4126.8250675 -4126.92864413 -4126.93039822 Force two-norm initial, final = 67.0483 0.158104 Force max component initial, final = 55.7826 0.0199496 Final line search alpha, max atom move = 0.000191016 3.81069e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037589 | 0.037589 | 0.037589 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009291 | | | 2.39 Nlocal: 1233 ave 1233 max 1233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6124 ave 6124 max 6124 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: 212854 ave 212854 max 212854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212854 Ave neighs/atom = 172.631 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 9 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 5.585 | 5.585 | 5.585 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4126.9304 0 -4126.9304 -139.28444 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1233 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: 1233 ave 1233 max 1233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6124 ave 6124 max 6124 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: 213048 ave 213048 max 213048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213048 Ave neighs/atom = 172.788 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) = 5.585 | 5.585 | 5.585 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 -4126.9304 -4126.9304 35.737612 82.612213 6.9924822 -139.28444 -139.28444 -0.95370557 -417.79363 0.89402102 2.5364824 1163.4943 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1233 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: 1233 ave 1233 max 1233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6124 ave 6124 max 6124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106524 ave 106524 max 106524 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213048 ave 213048 max 213048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213048 Ave neighs/atom = 172.788 Neighbor list builds = 0 Dangerous builds = 0 1233 -4114.76191932498 eV 2.5364823716406 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00