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 = 3.56201 3.56201 3.56201 Created orthogonal box = (0 -38.0354 0) to (26.8926 38.0354 5.03744) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.13339 6.00503 5.03744 Created 458 atoms create_atoms CPU = 0.000385046 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.13339 6.00503 5.03744 Created 458 atoms create_atoms CPU = 0.000296831 secs 458 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 8 22 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 910 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 8 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.976 | 4.976 | 4.976 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3845.1981 0 -3845.1981 71830.262 31 0 -3986.9783 0 -3986.9783 12298.284 Loop time of 0.125301 on 1 procs for 31 steps with 910 atoms 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3845.19805268 -3986.97475273 -3986.97827187 Force two-norm initial, final = 181.107 0.29768 Force max component initial, final = 48.9012 0.0529555 Final line search alpha, max atom move = 1 0.0529555 Iterations, force evaluations = 31 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12261 | 0.12261 | 0.12261 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016084 | 0.0016084 | 0.0016084 | 0.0 | 1.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001086 | | | 0.87 Nlocal: 910 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5292 ave 5292 max 5292 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: 126728 ave 126728 max 126728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126728 Ave neighs/atom = 139.262 Neighbor list builds = 0 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 : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.976 | 4.976 | 4.976 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -3986.9783 0 -3986.9783 12298.284 10305.286 39 0 -3987.411 0 -3987.411 3333.6404 10358.264 Loop time of 0.0299489 on 1 procs for 8 steps with 910 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3986.97827187 -3987.40907669 -3987.41098469 Force two-norm initial, final = 126.023 2.66572 Force max component initial, final = 124.706 2.30583 Final line search alpha, max atom move = 0.000162798 0.000375386 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028558 | 0.028558 | 0.028558 | 0.0 | 95.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 1.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001084 | | | 3.62 Nlocal: 910 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5291 ave 5291 max 5291 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: 126052 ave 126052 max 126052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126052 Ave neighs/atom = 138.519 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 8 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 5.113 | 5.113 | 5.113 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3987.411 0 -3987.411 3333.6404 Loop time of 9.53674e-07 on 1 procs for 0 steps with 910 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: 910 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5276 ave 5276 max 5276 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: 125956 ave 125956 max 125956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125956 Ave neighs/atom = 138.413 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) = 5.113 | 5.113 | 5.113 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 -3987.411 -3987.411 27.085407 76.070792 5.027287 3333.6404 3333.6404 359.21489 9506.9151 134.79134 2.3760181 651.72953 Loop time of 2.14577e-06 on 1 procs for 0 steps with 910 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 | | 2.146e-06 | | |100.00 Nlocal: 910 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5276 ave 5276 max 5276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62978 ave 62978 max 62978 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125956 ave 125956 max 125956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125956 Ave neighs/atom = 138.413 Neighbor list builds = 0 Dangerous builds = 0 910 -3987.41098468808 eV 2.37601807658139 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00