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 = 4.08165 4.08165 4.08165 Created orthogonal box = (0 -56.1176 0) to (15.2722 56.1176 9.99797) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.54521 6.23483 6.66531 Created 508 atoms create_atoms CPU = 0.000361919 secs 508 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.54521 6.23483 6.66531 Created 508 atoms create_atoms CPU = 0.000224829 secs 508 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 3 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 12.1025 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1000 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 3 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 6.374 | 6.374 | 6.374 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3560.5919 0 -3560.5919 991.12373 44 0 -3573.448 0 -3573.448 -2984.3927 Loop time of 0.998943 on 1 procs for 44 steps with 1000 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3560.59185606 -3573.44519331 -3573.44800084 Force two-norm initial, final = 14.819 0.0982194 Force max component initial, final = 3.24597 0.00929988 Final line search alpha, max atom move = 1 0.00929988 Iterations, force evaluations = 44 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97943 | 0.97943 | 0.97943 | 0.0 | 98.05 Neigh | 0.011201 | 0.011201 | 0.011201 | 0.0 | 1.12 Comm | 0.0059202 | 0.0059202 | 0.0059202 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00239 | | | 0.24 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9811 ave 9811 max 9811 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: 425976 ave 425976 max 425976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425976 Ave neighs/atom = 425.976 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 : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.374 | 6.374 | 6.374 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44 0 -3573.448 0 -3573.448 -2984.3927 17137.244 47 0 -3573.4951 0 -3573.4951 -336.05917 17088.911 Loop time of 0.0547049 on 1 procs for 3 steps with 1000 atoms 109.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3573.44800084 -3573.49434679 -3573.49508919 Force two-norm initial, final = 44.8835 0.104657 Force max component initial, final = 35.7399 0.0125102 Final line search alpha, max atom move = 0.000383983 4.80371e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053719 | 0.053719 | 0.053719 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006952 | | | 1.27 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9833 ave 9833 max 9833 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: 426392 ave 426392 max 426392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426392 Ave neighs/atom = 426.392 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 3 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 6.513 | 6.513 | 6.513 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3573.4951 0 -3573.4951 -336.05917 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1000 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: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9943 ave 9943 max 9943 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: 426544 ave 426544 max 426544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426544 Ave neighs/atom = 426.544 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) = 6.513 | 6.513 | 6.513 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 -3573.4951 -3573.4951 15.259793 112.23512 9.9778503 -336.05917 -336.05917 -1.0469223 -1006.9723 -0.15832118 2.6004428 496.60723 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1000 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: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9943 ave 9943 max 9943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213272 ave 213272 max 213272 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426544 ave 426544 max 426544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426544 Ave neighs/atom = 426.544 Neighbor list builds = 0 Dangerous builds = 0 1000 -3573.49508919155 eV 2.60044278642477 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01