LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.04526 4.04526 4.04526 Created orthogonal box = (0 -45.7709 0) to (5.72086 45.7709 4.04526) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72086 5.72086 4.04526 Created 66 atoms create_atoms CPU = 0.000194073 secs 66 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72086 5.72086 4.04526 Created 66 atoms create_atoms CPU = 6.00815e-05 secs 66 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 22 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 124 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 4.428 | 4.428 | 4.428 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -419.85862 0 -419.85862 -6801.9617 164 0 -422.22433 0 -422.22433 -22132.276 Loop time of 0.183894 on 1 procs for 164 steps with 124 atoms 103.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -419.858624449 -422.224333106 -422.224333106 Force two-norm initial, final = 0.680617 6.42409e-07 Force max component initial, final = 0.207256 1.05666e-07 Final line search alpha, max atom move = 1 1.05666e-07 Iterations, force evaluations = 164 321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1773 | 0.1773 | 0.1773 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050378 | 0.0050378 | 0.0050378 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001553 | | | 0.84 Nlocal: 124 ave 124 max 124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2756 ave 2756 max 2756 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: 16968 ave 16968 max 16968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16968 Ave neighs/atom = 136.839 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 : 164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.429 | 4.429 | 4.429 Mbytes Step Temp E_pair E_mol TotEng Press Volume 164 0 -422.22433 0 -422.22433 -22132.276 2118.4958 747 0 -422.45217 0 -422.45217 -7481.4565 2078.4456 Loop time of 0.693097 on 1 procs for 583 steps with 124 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -422.224333106 -422.4521693 -422.4521693 Force two-norm initial, final = 31.8321 9.31017e-11 Force max component initial, final = 25.1067 9.10507e-11 Final line search alpha, max atom move = 1 9.10507e-11 Iterations, force evaluations = 583 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62351 | 0.62351 | 0.62351 | 0.0 | 89.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018067 | 0.018067 | 0.018067 | 0.0 | 2.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05152 | | | 7.43 Nlocal: 124 ave 124 max 124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2836 ave 2836 max 2836 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: 17360 ave 17360 max 17360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17360 Ave neighs/atom = 140 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 4.567 | 4.567 | 4.567 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -422.45217 0 -422.45217 -7481.4565 Loop time of 9.53674e-07 on 1 procs for 0 steps with 124 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: 124 ave 124 max 124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2836 ave 2836 max 2836 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: 17856 ave 17856 max 17856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17856 Ave neighs/atom = 144 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.567 | 4.567 | 4.567 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 -422.45217 -422.45217 5.6845153 91.54187 3.9941598 -7481.4565 -7481.4565 -1.3126203e-08 -22444.369 -6.9300135e-08 2.8422577 3.5050034e-22 Loop time of 9.53674e-07 on 1 procs for 0 steps with 124 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: 124 ave 124 max 124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2836 ave 2836 max 2836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8928 ave 8928 max 8928 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17856 ave 17856 max 17856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17856 Ave neighs/atom = 144 Neighbor list builds = 0 Dangerous builds = 0 124 -422.452169300041 eV 2.84225765652496 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00