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 = 3.52733 3.52733 3.52733 Created orthogonal box = (0 -57.3158 0) to (20.263 57.3158 4.9884) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.52626 6.07858 4.9884 Created 530 atoms create_atoms CPU = 0.000555038 secs 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.52626 6.07858 4.9884 Created 530 atoms create_atoms CPU = 0.000429153 secs 530 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 4 23 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 10.1329 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1044 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 4 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.1329 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) = 6.315 | 6.315 | 6.315 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4328.7345 0 -4328.7345 260.28172 81 0 -4364.6581 0 -4364.6581 -17037.464 Loop time of 1.4192 on 1 procs for 81 steps with 1044 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4328.73450966 -4364.6542714 -4364.65807226 Force two-norm initial, final = 23.8013 0.259447 Force max component initial, final = 6.13134 0.0275977 Final line search alpha, max atom move = 1 0.0275977 Iterations, force evaluations = 81 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3925 | 1.3925 | 1.3925 | 0.0 | 98.12 Neigh | 0.010811 | 0.010811 | 0.010811 | 0.0 | 0.76 Comm | 0.010976 | 0.010976 | 0.010976 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004906 | | | 0.35 Nlocal: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11236 ave 11236 max 11236 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: 396660 ave 396660 max 396660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396660 Ave neighs/atom = 379.943 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 : 81 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.315 | 6.315 | 6.315 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81 0 -4364.6581 0 -4364.6581 -17037.464 11586.939 90 0 -4365.4023 0 -4365.4023 -2736.8148 11495.188 Loop time of 0.100466 on 1 procs for 9 steps with 1044 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4364.65807226 -4365.40225404 -4365.40226228 Force two-norm initial, final = 200.778 0.551513 Force max component initial, final = 187.315 0.306842 Final line search alpha, max atom move = 0.00385679 0.00118343 Iterations, force evaluations = 9 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097568 | 0.097568 | 0.097568 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002177 | | | 2.17 Nlocal: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11236 ave 11236 max 11236 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: 397520 ave 397520 max 397520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397520 Ave neighs/atom = 380.766 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 4 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.1329 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) = 6.454 | 6.454 | 6.454 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4365.4023 0 -4365.4023 -2736.8148 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1044 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: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11316 ave 11316 max 11316 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: 398472 ave 398472 max 398472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398472 Ave neighs/atom = 381.678 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) = 6.454 | 6.454 | 6.454 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 -4365.4023 -4365.4023 20.104517 114.63169 4.9878998 -2736.8148 -2736.8148 -36.687128 -8130.9945 -42.762783 2.3260665 588.82601 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1044 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: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11316 ave 11316 max 11316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 199236 ave 199236 max 199236 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 398472 ave 398472 max 398472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398472 Ave neighs/atom = 381.678 Neighbor list builds = 0 Dangerous builds = 0 1044 -4365.40226227561 eV 2.32606647162602 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01