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 = 3.63552 3.63552 3.63552 Created orthogonal box = (0 -44.9726 0) to (21.1986 44.9726 5.1414) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.23487 6.1722 5.1414 Created 411 atoms create_atoms CPU = 0.00027585 secs 411 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.23487 6.1722 5.1414 Created 411 atoms create_atoms CPU = 0.00016284 secs 411 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 = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 8 31 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 5.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 815 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 = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 8 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.9 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) = 4.55 | 4.55 | 4.55 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3296.4131 0 -3296.4131 20829.521 54 0 -3333.1767 0 -3333.1767 5492.4049 Loop time of 7.73109 on 1 procs for 54 steps with 815 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 = -3296.41309205 -3333.17355618 -3333.17666974 Force two-norm initial, final = 55.8265 0.160474 Force max component initial, final = 14.48 0.0371417 Final line search alpha, max atom move = 0.873285 0.0324353 Iterations, force evaluations = 54 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7263 | 7.7263 | 7.7263 | 0.0 | 99.94 Neigh | 0.0013592 | 0.0013592 | 0.0013592 | 0.0 | 0.02 Comm | 0.0019555 | 0.0019555 | 0.0019555 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001446 | | | 0.02 Nlocal: 815 ave 815 max 815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3845 ave 3845 max 3845 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: 62528 ave 62528 max 62528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62528 Ave neighs/atom = 76.7215 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 : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.55 | 4.55 | 4.55 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -3333.1767 0 -3333.1767 5492.4049 9803.1467 57 0 -3333.211 0 -3333.211 1914.6305 9827.8166 Loop time of 0.458059 on 1 procs for 3 steps with 815 atoms 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3333.17666974 -3333.21048536 -3333.21095417 Force two-norm initial, final = 36.5266 0.167674 Force max component initial, final = 29.7022 0.0395479 Final line search alpha, max atom move = 0.000399186 1.5787e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45758 | 0.45758 | 0.45758 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003726 | | | 0.08 Nlocal: 815 ave 815 max 815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 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: 62424 ave 62424 max 62424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62424 Ave neighs/atom = 76.5939 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 = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 8 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.9 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) = 4.688 | 4.688 | 4.688 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3333.211 0 -3333.211 1914.6305 Loop time of 1.19209e-06 on 1 procs for 0 steps with 815 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: 815 ave 815 max 815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 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: 62404 ave 62404 max 62404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62404 Ave neighs/atom = 76.5693 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) = 4.688 | 4.688 | 4.688 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 -3333.211 -3333.211 21.213565 89.945111 5.150695 1914.6305 1914.6305 0.22711648 5746.0011 -2.3366914 2.3422711 508.95129 Loop time of 9.53674e-07 on 1 procs for 0 steps with 815 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: 815 ave 815 max 815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31202 ave 31202 max 31202 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62404 ave 62404 max 62404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62404 Ave neighs/atom = 76.5693 Neighbor list builds = 0 Dangerous builds = 0 815 -2863.41938777531 eV 2.34227110496556 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08