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 = 3.62844 3.62844 3.62844 Created orthogonal box = (0 -42.3182 0) to (21.1573 42.3182 3.62844) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.97818 4.97818 3.62844 Created 273 atoms create_atoms CPU = 0.000156879 secs 273 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.97818 4.97818 3.62844 Created 273 atoms create_atoms CPU = 6.79493e-05 secs 273 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 6 23 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 1 atoms, new total = 545 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 6 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 4.52 | 4.52 | 4.52 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2208.5802 0 -2208.5802 55165.339 90 0 -2278.6898 0 -2278.6898 3680.9589 Loop time of 0.26052 on 1 procs for 90 steps with 545 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2208.58020104 -2278.68755995 -2278.68982277 Force two-norm initial, final = 79.1162 0.167173 Force max component initial, final = 21.5832 0.0303049 Final line search alpha, max atom move = 1 0.0303049 Iterations, force evaluations = 90 149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25233 | 0.25233 | 0.25233 | 0.0 | 96.86 Neigh | 0.001945 | 0.001945 | 0.001945 | 0.0 | 0.75 Comm | 0.0040534 | 0.0040534 | 0.0040534 | 0.0 | 1.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002191 | | | 0.84 Nlocal: 545 ave 545 max 545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4940 ave 4940 max 4940 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: 77534 ave 77534 max 77534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77534 Ave neighs/atom = 142.264 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 : 90 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.52 | 4.52 | 4.52 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90 0 -2278.6898 0 -2278.6898 3680.9589 6497.3575 120 0 -2279.894 0 -2279.894 -6187.7547 6547.8517 Loop time of 0.04615 on 1 procs for 30 steps with 545 atoms 108.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2278.68982277 -2279.89190245 -2279.89397777 Force two-norm initial, final = 81.2615 16.4164 Force max component initial, final = 80.6835 12.505 Final line search alpha, max atom move = 6.83026e-05 0.000854123 Iterations, force evaluations = 30 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043238 | 0.043238 | 0.043238 | 0.0 | 93.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 1.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002187 | | | 4.74 Nlocal: 545 ave 545 max 545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 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: 78212 ave 78212 max 78212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78212 Ave neighs/atom = 143.508 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 6 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 4.658 | 4.658 | 4.658 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2279.894 0 -2279.894 -6187.7547 Loop time of 9.53674e-07 on 1 procs for 0 steps with 545 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: 545 ave 545 max 545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4985 ave 4985 max 4985 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: 79268 ave 79268 max 79268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79268 Ave neighs/atom = 145.446 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) = 4.658 | 4.658 | 4.658 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 -2279.894 -2279.894 20.812008 84.636344 3.7173029 -6187.7547 -6187.7547 3009.8793 -24222.263 2649.1199 2.3156608 286.80254 Loop time of 9.53674e-07 on 1 procs for 0 steps with 545 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: 545 ave 545 max 545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4985 ave 4985 max 4985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39634 ave 39634 max 39634 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 79268 ave 79268 max 79268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79268 Ave neighs/atom = 145.446 Neighbor list builds = 0 Dangerous builds = 0 545 -2279.8939777735 eV 2.31566080645461 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00