LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.03299 4.03299 4.03299 Created orthogonal box = (0 -79.8531 0) to (48.8974 79.8531 9.87876) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6548 5.70351 6.58584 Created 2357 atoms create_atoms CPU = 0.00235701 secs 2357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6548 5.70351 6.58584 Created 2357 atoms create_atoms CPU = 0.00214386 secs 2357 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 8 24 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 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 52 atoms, new total = 4662 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 8 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 21.54 | 21.54 | 21.54 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13478.424 0 -13478.424 462.83797 85 0 -13565.044 0 -13565.044 -4351.9267 Loop time of 16.0344 on 1 procs for 85 steps with 4662 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13478.4239909 -13565.0311764 -13565.0437261 Force two-norm initial, final = 40.6754 0.365662 Force max component initial, final = 5.68894 0.0646387 Final line search alpha, max atom move = 1 0.0646387 Iterations, force evaluations = 85 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.801 | 15.801 | 15.801 | 0.0 | 98.54 Neigh | 0.17001 | 0.17001 | 0.17001 | 0.0 | 1.06 Comm | 0.039569 | 0.039569 | 0.039569 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02382 | | | 0.15 Nlocal: 4662 ave 4662 max 4662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27318 ave 27318 max 27318 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: 3.10502e+06 ave 3.10502e+06 max 3.10502e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3105018 Ave neighs/atom = 666.027 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 85 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 21.55 | 21.55 | 21.55 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85 0 -13565.044 0 -13565.044 -4351.9267 77145.431 89 0 -13565.531 0 -13565.531 -801.02157 76770.138 Loop time of 0.709994 on 1 procs for 4 steps with 4662 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13565.0437261 -13565.5299903 -13565.5313745 Force two-norm initial, final = 278.952 0.428077 Force max component initial, final = 205.46 0.0733133 Final line search alpha, max atom move = 0.000112004 8.21137e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70399 | 0.70399 | 0.70399 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001498 | 0.001498 | 0.001498 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004509 | | | 0.64 Nlocal: 4662 ave 4662 max 4662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27347 ave 27347 max 27347 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: 3.11203e+06 ave 3.11203e+06 max 3.11203e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3112030 Ave neighs/atom = 667.531 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 8 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 21.06 | 21.06 | 21.06 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13565.531 0 -13565.531 -801.02157 Loop time of 2.14577e-06 on 1 procs for 0 steps with 4662 atoms 139.8% 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: 4662 ave 4662 max 4662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27441 ave 27441 max 27441 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: 3.11628e+06 ave 3.11628e+06 max 3.11628e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3116282 Ave neighs/atom = 668.443 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) = 21.06 | 21.06 | 21.06 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 -13565.531 -13565.531 48.756562 159.70626 9.8591006 -801.02157 -801.02157 -1.5256263 -2400.0632 -1.4758698 2.5208507 2183.2761 Loop time of 2.14577e-06 on 1 procs for 0 steps with 4662 atoms 139.8% 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: 4662 ave 4662 max 4662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27441 ave 27441 max 27441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.55814e+06 ave 1.55814e+06 max 1.55814e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.11628e+06 ave 3.11628e+06 max 3.11628e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3116282 Ave neighs/atom = 668.443 Neighbor list builds = 0 Dangerous builds = 0 4662 -13565.5313745298 eV 2.52085067329318 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:18