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 = 3.58787 3.58787 3.58787 Created orthogonal box = (0 -36.5928 0) to (31.6872 36.5928 6.21437) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.68745 5.62911 6.21437 Created 626 atoms create_atoms CPU = 0.000470877 secs 626 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.68745 5.62911 6.21437 Created 628 atoms create_atoms CPU = 0.000362873 secs 628 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 = 8.29999 ghost atom cutoff = 8.29999 binsize = 4.14999, bins = 8 18 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 8.29999 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 27 atoms, new total = 1227 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 = 8.29999 ghost atom cutoff = 8.29999 binsize = 4.14999, bins = 8 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.29999 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) = 5.473 | 5.473 | 5.473 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4270.7556 0 -4270.7556 4064.2539 96 0 -4297.3859 0 -4297.3859 -12637.429 Loop time of 2.76143 on 1 procs for 96 steps with 1227 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4270.75563142 -4297.38212565 -4297.3858991 Force two-norm initial, final = 38.3796 0.20332 Force max component initial, final = 8.39027 0.0797394 Final line search alpha, max atom move = 1 0.0797394 Iterations, force evaluations = 96 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7307 | 2.7307 | 2.7307 | 0.0 | 98.89 Neigh | 0.016729 | 0.016729 | 0.016729 | 0.0 | 0.61 Comm | 0.0087371 | 0.0087371 | 0.0087371 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005278 | | | 0.19 Nlocal: 1227 ave 1227 max 1227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7138 ave 7138 max 7138 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: 243878 ave 243878 max 243878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243878 Ave neighs/atom = 198.76 Neighbor list builds = 3 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 : 96 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.474 | 5.474 | 5.474 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96 0 -4297.3859 0 -4297.3859 -12637.429 14411.433 101 0 -4297.6783 0 -4297.6783 -3918.2319 14320.656 Loop time of 0.125987 on 1 procs for 5 steps with 1227 atoms 103.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4297.3858991 -4297.67766528 -4297.67830687 Force two-norm initial, final = 128.483 0.262089 Force max component initial, final = 97.831 0.072432 Final line search alpha, max atom move = 0.000282054 2.04297e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12461 | 0.12461 | 0.12461 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001053 | | | 0.84 Nlocal: 1227 ave 1227 max 1227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7144 ave 7144 max 7144 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: 243946 ave 243946 max 243946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243946 Ave neighs/atom = 198.815 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 = 8.29999 ghost atom cutoff = 8.29999 binsize = 4.14999, bins = 8 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.29999 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) = 5.612 | 5.612 | 5.612 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4297.6783 0 -4297.6783 -3918.2319 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1227 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: 1227 ave 1227 max 1227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7153 ave 7153 max 7153 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: 244274 ave 244274 max 244274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244274 Ave neighs/atom = 199.082 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) = 5.612 | 5.612 | 5.612 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 -4297.6783 -4297.6783 31.564659 73.185647 6.1992036 -3918.2319 -3918.2319 -0.5076658 -11751.593 -2.5947821 2.2897339 962.33606 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1227 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 | | 1.907e-06 | | |100.00 Nlocal: 1227 ave 1227 max 1227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7153 ave 7153 max 7153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122137 ave 122137 max 122137 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244274 ave 244274 max 244274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244274 Ave neighs/atom = 199.082 Neighbor list builds = 0 Dangerous builds = 0 1227 -4297.67830686504 eV 2.28973394452886 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03