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 -66.3054 0) to (46.8821 66.3054 5.72757) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.99733 6.43222 5.72757 Created 1080 atoms create_atoms CPU = 0.000880003 secs 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.99733 6.43222 5.72757 Created 1080 atoms create_atoms CPU = 0.000753164 secs 1080 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 12 32 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 8.49954 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2128 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 12 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.49954 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) = 6.032 | 6.032 | 6.032 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7114.6735 0 -7114.6735 191.7454 60 0 -7138.4485 0 -7138.4485 -3610.5518 Loop time of 0.927492 on 1 procs for 60 steps with 2128 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7114.67351298 -7138.44225256 -7138.44851902 Force two-norm initial, final = 17.347 0.180796 Force max component initial, final = 3.71513 0.0169589 Final line search alpha, max atom move = 1 0.0169589 Iterations, force evaluations = 60 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90496 | 0.90496 | 0.90496 | 0.0 | 97.57 Neigh | 0.009181 | 0.009181 | 0.009181 | 0.0 | 0.99 Comm | 0.0077751 | 0.0077751 | 0.0077751 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005576 | | | 0.60 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10146 ave 10146 max 10146 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: 299456 ave 299456 max 299456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 299456 Ave neighs/atom = 140.722 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 : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.034 | 6.034 | 6.034 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60 0 -7138.4485 0 -7138.4485 -3610.5518 35608.726 63 0 -7138.5651 0 -7138.5651 -926.99081 35486.814 Loop time of 0.0539501 on 1 procs for 3 steps with 2128 atoms 111.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7138.44851902 -7138.56487469 -7138.56510518 Force two-norm initial, final = 95.3463 0.179392 Force max component initial, final = 71.4647 0.0141788 Final line search alpha, max atom move = 0.000532473 7.54984e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052294 | 0.052294 | 0.052294 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00128 | | | 2.37 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10154 ave 10154 max 10154 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: 300064 ave 300064 max 300064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 300064 Ave neighs/atom = 141.008 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 12 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.49954 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) = 6.172 | 6.172 | 6.172 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7138.5651 0 -7138.5651 -926.99081 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10161 ave 10161 max 10161 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: 300432 ave 300432 max 300432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 300432 Ave neighs/atom = 141.18 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) = 6.172 | 6.172 | 6.172 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 -7138.5651 -7138.5651 46.78936 132.61082 5.7192745 -926.99081 -926.99081 -0.023069333 -2780.3101 -0.6392262 2.6770601 983.11517 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10161 ave 10161 max 10161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150216 ave 150216 max 150216 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 300432 ave 300432 max 300432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 300432 Ave neighs/atom = 141.18 Neighbor list builds = 0 Dangerous builds = 0 2128 -7138.56510518114 eV 2.67706013643173 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01