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 = 3.61105 3.61105 3.61105 Created orthogonal box = (0 -42.7301 0) to (52.3291 42.7301 8.84523) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.98047 5.49341 5.89682 Created 1691 atoms create_atoms CPU = 0.00149298 secs 1691 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.98047 5.49341 5.89682 Created 1691 atoms create_atoms CPU = 0.00130296 secs 1691 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 11 17 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 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 70 atoms, new total = 3312 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 11 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 13.76 | 13.76 | 13.76 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13498.332 0 -13498.332 3983.1002 63 0 -13688.267 0 -13688.267 -17564.387 Loop time of 4.23056 on 1 procs for 63 steps with 3312 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 = -13498.3320916 -13688.2548842 -13688.2671252 Force two-norm initial, final = 79.1906 0.461914 Force max component initial, final = 8.09297 0.0304707 Final line search alpha, max atom move = 1 0.0304707 Iterations, force evaluations = 63 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1069 | 4.1069 | 4.1069 | 0.0 | 97.08 Neigh | 0.093671 | 0.093671 | 0.093671 | 0.0 | 2.21 Comm | 0.017492 | 0.017492 | 0.017492 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01251 | | | 0.30 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15909 ave 15909 max 15909 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: 1.25085e+06 ave 1.25085e+06 max 1.25085e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1250846 Ave neighs/atom = 377.671 Neighbor list builds = 2 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 : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.76 | 13.76 | 13.76 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -13688.267 0 -13688.267 -17564.387 39556.406 69 0 -13689.941 0 -13689.941 -4368.7742 39243.292 Loop time of 0.376673 on 1 procs for 6 steps with 3312 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 = -13688.2671252 -13689.9403496 -13689.9407739 Force two-norm initial, final = 575.774 0.63219 Force max component initial, final = 476.881 0.0535091 Final line search alpha, max atom move = 0.000156283 8.36256e-06 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37053 | 0.37053 | 0.37053 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012856 | 0.0012856 | 0.0012856 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004861 | | | 1.29 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15870 ave 15870 max 15870 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: 1.25064e+06 ave 1.25064e+06 max 1.25064e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1250644 Ave neighs/atom = 377.61 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 11 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 13.28 | 13.28 | 13.28 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13689.941 0 -13689.941 -4368.7742 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16171 ave 16171 max 16171 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: 1.25258e+06 ave 1.25258e+06 max 1.25258e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1252578 Ave neighs/atom = 378.194 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) = 13.28 | 13.28 | 13.28 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 -13689.941 -13689.941 52.069224 85.460283 8.8190133 -4368.7742 -4368.7742 0.28741572 -13104.432 -2.1781259 2.4154703 2247.6163 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3312 atoms 157.3% 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16171 ave 16171 max 16171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 626289 ave 626289 max 626289 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.25258e+06 ave 1.25258e+06 max 1.25258e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1252578 Ave neighs/atom = 378.194 Neighbor list builds = 0 Dangerous builds = 0 3312 -13689.9407739092 eV 2.41547025398327 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05