LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.02485 4.02485 4.02485 Created orthogonal box = (0 -59.8377 0) to (59.8336 59.8377 4.02485) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.14407 5.14407 4.02485 Created 886 atoms create_atoms CPU = 0.000334024 secs 886 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.14407 5.14407 4.02485 Created 886 atoms create_atoms CPU = 0.000209093 secs 886 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 15 29 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 8.365 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1748 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 15 29 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.365 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) = 5.581 | 5.581 | 5.581 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4588.0623 0 -4588.0623 -771.01311 510 0 -4610.878 0 -4610.878 -3768.6426 Loop time of 6.1644 on 1 procs for 510 steps with 1748 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 = -4588.06229511 -4610.87799417 -4610.87799417 Force two-norm initial, final = 20.5477 2.41908e-06 Force max component initial, final = 3.53529 6.04855e-07 Final line search alpha, max atom move = 1 6.04855e-07 Iterations, force evaluations = 510 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0555 | 6.0555 | 6.0555 | 0.0 | 98.23 Neigh | 0.0068979 | 0.0068979 | 0.0068979 | 0.0 | 0.11 Comm | 0.063119 | 0.063119 | 0.063119 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03893 | | | 0.63 Nlocal: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10944 ave 10944 max 10944 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: 243848 ave 243848 max 243848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243848 Ave neighs/atom = 139.501 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 : 510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.581 | 5.581 | 5.581 Mbytes Step Temp E_pair E_mol TotEng Press Volume 510 0 -4610.878 0 -4610.878 -3768.6426 28820.339 1510 0 -4611.0605 0 -4611.0605 -99.96404 28685.075 Loop time of 12.2797 on 1 procs for 1000 steps with 1748 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4610.87799417 -4611.06051213 -4611.0605122 Force two-norm initial, final = 104.434 0.0300014 Force max component initial, final = 82.3438 0.0297285 Final line search alpha, max atom move = 0.114378 0.00340028 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.772 | 11.772 | 11.772 | 0.0 | 95.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11163 | 0.11163 | 0.11163 | 0.0 | 0.91 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3959 | | | 3.22 Nlocal: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10947 ave 10947 max 10947 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: 243636 ave 243636 max 243636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243636 Ave neighs/atom = 139.38 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 15 29 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.365 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) = 5.719 | 5.719 | 5.719 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4611.0605 0 -4611.0605 -99.96404 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1748 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: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10947 ave 10947 max 10947 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: 243708 ave 243708 max 243708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243708 Ave neighs/atom = 139.421 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.719 | 5.719 | 5.719 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 -4611.0605 -4611.0605 59.755176 119.67531 4.0112148 -99.96404 -99.96404 -0.031563441 -301.51539 1.6548326 2.5101252 1190.132 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1748 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: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10947 ave 10947 max 10947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121854 ave 121854 max 121854 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243708 ave 243708 max 243708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243708 Ave neighs/atom = 139.421 Neighbor list builds = 0 Dangerous builds = 0 1748 -4557.33702028941 eV 2.51012518603448 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:18