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 = 2.86595 2.86595 2.86595 Created orthogonal box = (0 -31.3978 0) to (6.40845 31.3978 7.02011) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.84507 4.18599 4.68007 Created 121 atoms create_atoms CPU = 0.000185013 secs 121 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.84507 4.18599 4.68007 Created 121 atoms create_atoms CPU = 5.91278e-05 secs 121 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 2 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 236 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 2 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 4.469 | 4.469 | 4.469 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -996.37431 0 -996.37431 7602.8943 44 0 -1005.256 0 -1005.256 -16653.073 Loop time of 0.0723 on 1 procs for 44 steps with 236 atoms 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -996.374311811 -1005.2550741 -1005.25602994 Force two-norm initial, final = 19.3699 0.108811 Force max component initial, final = 6.66275 0.019888 Final line search alpha, max atom move = 1 0.019888 Iterations, force evaluations = 44 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069325 | 0.069325 | 0.069325 | 0.0 | 95.89 Neigh | 0.00109 | 0.00109 | 0.00109 | 0.0 | 1.51 Comm | 0.0012534 | 0.0012534 | 0.0012534 | 0.0 | 1.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006311 | | | 0.87 Nlocal: 236 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2681 ave 2681 max 2681 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: 38456 ave 38456 max 38456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38456 Ave neighs/atom = 162.949 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 : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44 0 -1005.256 0 -1005.256 -16653.073 2825.0479 50 0 -1005.3809 0 -1005.3809 -2788.6966 2800.2611 Loop time of 0.00873995 on 1 procs for 6 steps with 236 atoms 114.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1005.25602994 -1005.38088904 -1005.38094627 Force two-norm initial, final = 39.9669 0.219468 Force max component initial, final = 28.8109 0.064675 Final line search alpha, max atom move = 0.00256687 0.000166012 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0081627 | 0.0081627 | 0.0081627 | 0.0 | 93.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 1.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000427 | | | 4.89 Nlocal: 236 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2833 ave 2833 max 2833 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: 38498 ave 38498 max 38498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38498 Ave neighs/atom = 163.127 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 2 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 4.609 | 4.609 | 4.609 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1005.3809 0 -1005.3809 -2788.6966 Loop time of 9.53674e-07 on 1 procs for 0 steps with 236 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: 236 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2897 ave 2897 max 2897 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: 38608 ave 38608 max 38608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38608 Ave neighs/atom = 163.593 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) = 4.609 | 4.609 | 4.609 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 -1005.3809 -1005.3809 6.3789164 62.795507 6.9907384 -2788.6966 -2788.6966 27.850175 -8357.0908 -36.849163 2.31413 230.68416 Loop time of 2.14577e-06 on 1 procs for 0 steps with 236 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: 236 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2897 ave 2897 max 2897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19304 ave 19304 max 19304 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 38608 ave 38608 max 38608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38608 Ave neighs/atom = 163.593 Neighbor list builds = 0 Dangerous builds = 0 236 -1005.38089000681 eV 2.31412996038282 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00