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 = 4.02485 4.02485 4.02485 Created orthogonal box = (0 -72.4512 0) to (51.2279 72.4512 5.69199) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.95688 6.70808 5.69199 Created 1298 atoms create_atoms CPU = 0.000643969 secs 1298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.95688 6.70808 5.69199 Created 1298 atoms create_atoms CPU = 0.000541925 secs 1298 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 = 13 35 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 8.365 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 2582 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 = 13 35 2 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) = 6.148 | 6.148 | 6.148 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6783.9577 0 -6783.9577 1818.6265 79 0 -6819.6215 0 -6819.6215 -359.36011 Loop time of 1.37955 on 1 procs for 79 steps with 2582 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 = -6783.95765287 -6819.61520955 -6819.62151154 Force two-norm initial, final = 25.5033 0.207558 Force max component initial, final = 3.65096 0.0340727 Final line search alpha, max atom move = 1 0.0340727 Iterations, force evaluations = 79 149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3465 | 1.3465 | 1.3465 | 0.0 | 97.60 Neigh | 0.011421 | 0.011421 | 0.011421 | 0.0 | 0.83 Comm | 0.012971 | 0.012971 | 0.012971 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008683 | | | 0.63 Nlocal: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12674 ave 12674 max 12674 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: 361536 ave 361536 max 361536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361536 Ave neighs/atom = 140.022 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 : 79 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.148 | 6.148 | 6.148 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79 0 -6819.6215 0 -6819.6215 -359.36011 42251.948 81 0 -6819.6334 0 -6819.6334 389.66544 42211.923 Loop time of 0.0502398 on 1 procs for 2 steps with 2582 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6819.62151154 -6819.63291689 -6819.63343805 Force two-norm initial, final = 32.317 0.218414 Force max component initial, final = 27.0142 0.0560777 Final line search alpha, max atom move = 0.000314241 1.76219e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04858 | 0.04858 | 0.04858 | 0.0 | 96.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001266 | | | 2.52 Nlocal: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12682 ave 12682 max 12682 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: 361372 ave 361372 max 361372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361372 Ave neighs/atom = 139.958 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 13 35 2 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) = 6.286 | 6.286 | 6.286 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6819.6334 0 -6819.6334 389.66544 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2582 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: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12682 ave 12682 max 12682 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: 361376 ave 361376 max 361376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361376 Ave neighs/atom = 139.96 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) = 6.286 | 6.286 | 6.286 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 -6819.6334 -6819.6334 51.189351 144.90248 5.6908833 389.66544 389.66544 -1.0063377 1172.1307 -2.1280438 2.7048048 1483.4049 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2582 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: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12682 ave 12682 max 12682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180688 ave 180688 max 180688 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361376 ave 361376 max 361376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361376 Ave neighs/atom = 139.96 Neighbor list builds = 0 Dangerous builds = 0 2582 -6740.27757071408 eV 2.70480483070826 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01