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 = 3.16669 3.16669 3.16669 Created orthogonal box = (0 -38.3972 0) to (31.3486 38.3972 7.75677) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.47837 4.44013 5.17118 Created 590 atoms create_atoms CPU = 0.000236988 secs 590 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.47837 4.44013 5.17118 Created 590 atoms create_atoms CPU = 0.000119209 secs 590 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 10 23 3 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 6.7012 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1164 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 10 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7012 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) = 4.603 | 4.603 | 4.603 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 114.31576 0 114.31576 -3165.1766 75 0 68.917753 0 68.917753 -7897.0451 Loop time of 18.9109 on 1 procs for 75 steps with 1164 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 = 114.315757924 68.9178096477 68.9177525717 Force two-norm initial, final = 42.8366 0.024998 Force max component initial, final = 7.42515 0.0033143 Final line search alpha, max atom move = 1 0.0033143 Iterations, force evaluations = 75 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.902 | 18.902 | 18.902 | 0.0 | 99.96 Neigh | 0.002341 | 0.002341 | 0.002341 | 0.0 | 0.01 Comm | 0.0031574 | 0.0031574 | 0.0031574 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002924 | | | 0.02 Nlocal: 1164 ave 1164 max 1164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4342 ave 4342 max 4342 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: 75240 ave 75240 max 75240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75240 Ave neighs/atom = 64.6392 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 : 75 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.603 | 4.603 | 4.603 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75 0 68.917753 0 68.917753 -7897.0451 18673.611 79 0 68.766044 0 68.766044 -307.50072 18617.689 Loop time of 1.06274 on 1 procs for 4 steps with 1164 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 68.9177525717 68.7660448188 68.766043855 Force two-norm initial, final = 142.827 0.311893 Force max component initial, final = 103.57 0.197562 Final line search alpha, max atom move = 0.0145618 0.00287686 Iterations, force evaluations = 4 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.062 | 1.062 | 1.062 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005662 | | | 0.05 Nlocal: 1164 ave 1164 max 1164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4063 ave 4063 max 4063 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: 75292 ave 75292 max 75292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75292 Ave neighs/atom = 64.6838 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 10 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7012 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) = 4.739 | 4.739 | 4.739 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 68.766044 0 68.766044 -307.50072 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1164 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: 1164 ave 1164 max 1164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4072 ave 4072 max 4072 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: 75312 ave 75312 max 75312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75312 Ave neighs/atom = 64.701 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) = 4.739 | 4.739 | 4.739 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 68.766044 68.766044 31.306303 76.794398 7.7439842 -307.50072 -307.50072 15.787926 -955.26359 16.973499 2.3790222 1144.5878 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1164 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: 1164 ave 1164 max 1164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4072 ave 4072 max 4072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37656 ave 37656 max 37656 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 75312 ave 75312 max 75312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75312 Ave neighs/atom = 64.701 Neighbor list builds = 0 Dangerous builds = 0 1164 -7936.11726829216 eV 2.37902217482202 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:20