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 = 3.39012 3.39012 3.39012 Created orthogonal box = (0 -42.8854 0) to (10.7205 42.8854 3.39012) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.2882 4.2882 3.39012 Created 82 atoms create_atoms CPU = 0.000183105 secs 82 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.2882 4.2882 3.39012 Created 82 atoms create_atoms CPU = 4.1008e-05 secs 82 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 2 9 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 160 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 2 9 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.428 | 5.428 | 5.428 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1994.4399 0 -1994.4399 8238975.3 107 0 -5690.8487 0 -5690.8487 101429.13 Loop time of 0.383126 on 1 procs for 107 steps with 160 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 = -1994.43988285 -5690.84323364 -5690.84867512 Force two-norm initial, final = 10227 1.37205 Force max component initial, final = 4544.98 0.310695 Final line search alpha, max atom move = 0.231287 0.0718596 Iterations, force evaluations = 107 200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35326 | 0.35326 | 0.35326 | 0.0 | 92.21 Neigh | 0.010075 | 0.010075 | 0.010075 | 0.0 | 2.63 Comm | 0.016971 | 0.016971 | 0.016971 | 0.0 | 4.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002817 | | | 0.74 Nlocal: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15189 ave 15189 max 15189 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: 298316 ave 298316 max 298316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 298316 Ave neighs/atom = 1864.47 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 : 107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.81 | 5.81 | 5.81 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107 0 -5690.8487 0 -5690.8487 101429.13 3117.2257 296 0 -5784.2071 0 -5784.2071 669425.78 3016.9824 Loop time of 0.484386 on 1 procs for 189 steps with 160 atoms 101.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5690.84867512 -5784.20337491 -5784.20705283 Force two-norm initial, final = 1143.12 14.6479 Force max component initial, final = 1011.64 9.13713 Final line search alpha, max atom move = 5.15634e-05 0.000471141 Iterations, force evaluations = 189 213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42138 | 0.42138 | 0.42138 | 0.0 | 86.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0175 | 0.0175 | 0.0175 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0455 | | | 9.39 Nlocal: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15161 ave 15161 max 15161 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: 298288 ave 298288 max 298288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 298288 Ave neighs/atom = 1864.3 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 2 9 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.95 | 5.95 | 5.95 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5784.2071 0 -5784.2071 669425.78 Loop time of 1.19209e-06 on 1 procs for 0 steps with 160 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: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15633 ave 15633 max 15633 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: 307540 ave 307540 max 307540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307540 Ave neighs/atom = 1922.12 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) = 5.95 | 5.95 | 5.95 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 -5784.2071 -5784.2071 11.350434 85.770702 3.0989983 669425.78 669425.78 5137.4193 2001071.7 2068.2452 2.7968422 1000.6064 Loop time of 9.53674e-07 on 1 procs for 0 steps with 160 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: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 153770 ave 153770 max 153770 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307540 ave 307540 max 307540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307540 Ave neighs/atom = 1922.12 Neighbor list builds = 0 Dangerous builds = 0 160 -5784.20705282784 eV 2.79684221129351 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00