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 = 2.65344 2.65344 2.65344 Created orthogonal box = (0 -45.9616 0) to (18.7627 45.9616 6.49958) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.50304 3.98311 4.33305 Created 601 atoms create_atoms CPU = 0.000365973 secs 601 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.50304 3.98311 4.33305 Created 601 atoms create_atoms CPU = 0.000253916 secs 601 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 5 25 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 7.5466 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 15 atoms, new total = 1187 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 5 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.499 | 5.499 | 5.499 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9685.9968 0 -9685.9968 55724.81 125 0 -9884.0524 0 -9884.0524 -8436.9977 Loop time of 6.66794 on 1 procs for 125 steps with 1187 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9685.99684276 -9884.04291362 -9884.05242258 Force two-norm initial, final = 289.866 0.636567 Force max component initial, final = 94.6637 0.179304 Final line search alpha, max atom move = 0.71826 0.128787 Iterations, force evaluations = 125 232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6362 | 6.6362 | 6.6362 | 0.0 | 99.52 Neigh | 0.013398 | 0.013398 | 0.013398 | 0.0 | 0.20 Comm | 0.011729 | 0.011729 | 0.011729 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006571 | | | 0.10 Nlocal: 1187 ave 1187 max 1187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7002 ave 7002 max 7002 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: 211800 ave 211800 max 211800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211800 Ave neighs/atom = 178.433 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 : 125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.501 | 5.501 | 5.501 Mbytes Step Temp E_pair E_mol TotEng Press Volume 125 0 -9884.0524 0 -9884.0524 -8436.9977 11210.003 126 0 -9884.0575 0 -9884.0575 -6156.8941 11206.246 Loop time of 0.0914071 on 1 procs for 1 steps with 1187 atoms 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9884.05242258 -9884.05242258 -9884.05745326 Force two-norm initial, final = 30.2102 7.92485 Force max component initial, final = 30.2019 7.8971 Final line search alpha, max atom move = 3.31105e-05 0.000261477 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090915 | 0.090915 | 0.090915 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003533 | | | 0.39 Nlocal: 1187 ave 1187 max 1187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 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: 211994 ave 211994 max 211994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211994 Ave neighs/atom = 178.596 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 5 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.639 | 5.639 | 5.639 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9884.0575 0 -9884.0575 -6156.8941 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1187 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: 1187 ave 1187 max 1187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 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: 212022 ave 212022 max 212022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212022 Ave neighs/atom = 178.62 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) = 5.639 | 5.639 | 5.639 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 -9884.0575 -9884.0575 18.762612 91.923276 6.4974263 -6156.8941 -6156.8941 1129.0589 -19575.354 -24.387691 2.1576873 738.21109 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1187 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 | | 2.146e-06 | | |100.00 Nlocal: 1187 ave 1187 max 1187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106011 ave 106011 max 106011 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212022 ave 212022 max 212022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212022 Ave neighs/atom = 178.62 Neighbor list builds = 0 Dangerous builds = 0 1187 -9884.05745326117 eV 2.15768726614451 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06