LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.88265 2.88265 2.88265 Created orthogonal box = (0 -36.693 0) to (8.64795 36.693 4.07668) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.80442 4.07668 4.07668 Created 110 atoms create_atoms CPU = 0.000370026 secs 110 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.80442 4.07668 4.07668 Created 110 atoms create_atoms CPU = 0.000202179 secs 110 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 2 17 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 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 216 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 2 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 4.466 | 4.466 | 4.466 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -796.05753 0 -796.05753 41094.849 29 0 -832.21374 0 -832.21374 8297.1128 Loop time of 0.0856159 on 1 procs for 29 steps with 216 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 = -796.057527896 -832.213010324 -832.213741336 Force two-norm initial, final = 73.8399 0.113817 Force max component initial, final = 15.8316 0.0194462 Final line search alpha, max atom move = 1 0.0194462 Iterations, force evaluations = 29 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083474 | 0.083474 | 0.083474 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015886 | 0.0015886 | 0.0015886 | 0.0 | 1.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005536 | | | 0.65 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3849 ave 3849 max 3849 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: 54816 ave 54816 max 54816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54816 Ave neighs/atom = 253.778 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.467 | 4.467 | 4.467 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -832.21374 0 -832.21374 8297.1128 2587.2222 42 0 -832.58389 0 -832.58389 -11299.288 2617.6732 Loop time of 0.031235 on 1 procs for 13 steps with 216 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 = -832.213741336 -832.583812389 -832.583889351 Force two-norm initial, final = 62.013 0.361283 Force max component initial, final = 61.7801 0.11951 Final line search alpha, max atom move = 0.00176072 0.000210422 Iterations, force evaluations = 13 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029228 | 0.029228 | 0.029228 | 0.0 | 93.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 1.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001512 | | | 4.84 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3985 ave 3985 max 3985 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: 51216 ave 51216 max 51216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51216 Ave neighs/atom = 237.111 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 2 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 4.604 | 4.604 | 4.604 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -832.58389 0 -832.58389 -11299.288 Loop time of 9.53674e-07 on 1 procs for 0 steps with 216 atoms 314.6% 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3865 ave 3865 max 3865 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: 49724 ave 49724 max 49724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49724 Ave neighs/atom = 230.204 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) = 4.604 | 4.604 | 4.604 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 -832.58389 -832.58389 8.6447496 73.386061 4.1261919 -11299.288 -11299.288 73.120095 -33910.621 -60.362151 2.2950275 254.5121 Loop time of 9.53674e-07 on 1 procs for 0 steps with 216 atoms 314.6% 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3865 ave 3865 max 3865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24862 ave 24862 max 24862 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 49724 ave 49724 max 49724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49724 Ave neighs/atom = 230.204 Neighbor list builds = 0 Dangerous builds = 0 216 -832.583889350612 eV 2.29502749480282 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00