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 = 3.60735 3.60735 3.60735 Created orthogonal box = (0 -49.5965 0) to (13.4975 49.5965 8.83617) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.78463 5.51032 5.89078 Created 507 atoms create_atoms CPU = 0.000272989 secs 507 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.78463 5.51032 5.89078 Created 507 atoms create_atoms CPU = 0.000158072 secs 507 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 3 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 12.1544 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 1000 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 3 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 7.217 | 7.217 | 7.217 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3462.6613 0 -3462.6613 9413.3382 68 0 -3515.5525 0 -3515.5525 -6034.296 Loop time of 1.71065 on 1 procs for 68 steps with 1000 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 = -3462.661309 -3515.54908171 -3515.55251384 Force two-norm initial, final = 56.5247 0.219041 Force max component initial, final = 11.2847 0.0230501 Final line search alpha, max atom move = 1 0.0230501 Iterations, force evaluations = 68 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6826 | 1.6826 | 1.6826 | 0.0 | 98.36 Neigh | 0.014654 | 0.014654 | 0.014654 | 0.0 | 0.86 Comm | 0.0099697 | 0.0099697 | 0.0099697 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003464 | | | 0.20 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12125 ave 12125 max 12125 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: 625968 ave 625968 max 625968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 625968 Ave neighs/atom = 625.968 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 : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.217 | 7.217 | 7.217 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -3515.5525 0 -3515.5525 -6034.296 11830.36 71 0 -3515.5975 0 -3515.5975 -2520.9511 11800.014 Loop time of 0.083957 on 1 procs for 3 steps with 1000 atoms 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3515.55251384 -3515.59720796 -3515.5974595 Force two-norm initial, final = 45.5995 0.226053 Force max component initial, final = 39.6898 0.0255388 Final line search alpha, max atom move = 0.000396771 1.01331e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082432 | 0.082432 | 0.082432 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001091 | | | 1.30 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12228 ave 12228 max 12228 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: 626394 ave 626394 max 626394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 626394 Ave neighs/atom = 626.394 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 3 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 7.356 | 7.356 | 7.356 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3515.5975 0 -3515.5975 -2520.9511 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1000 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 | | 2.146e-06 | | |100.00 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12317 ave 12317 max 12317 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: 626912 ave 626912 max 626912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 626912 Ave neighs/atom = 626.912 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) = 7.356 | 7.356 | 7.356 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 -3515.5975 -3515.5975 13.487943 99.193016 8.8197386 -2520.9511 -2520.9511 -3.1387385 -7559.4053 -0.30916337 2.3301636 366.57952 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1000 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: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12317 ave 12317 max 12317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 313456 ave 313456 max 313456 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 626912 ave 626912 max 626912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 626912 Ave neighs/atom = 626.912 Neighbor list builds = 0 Dangerous builds = 0 1000 -3515.59745950318 eV 2.3301636221017 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01