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 = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -72.4364 0) to (44.3558 72.4364 8.96122) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.12958 5.17376 5.97415 Created 2358 atoms create_atoms CPU = 0.000832796 secs 2358 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.12958 5.17376 5.97415 Created 2358 atoms create_atoms CPU = 0.000798941 secs 2358 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 13 40 3 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 36 atoms, new total = 4680 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 13 40 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 11.45 | 11.45 | 11.45 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -18111.43 0 -18111.43 1373.1603 1297 0 -18423.967 0 -18423.967 -56963.11 Loop time of 37.5771 on 1 procs for 1297 steps with 4680 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 = -18111.4304638 -18423.951724 -18423.9665757 Force two-norm initial, final = 53.8389 0.393976 Force max component initial, final = 8.21054 0.0513102 Final line search alpha, max atom move = 1 0.0513102 Iterations, force evaluations = 1297 2577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.727 | 36.727 | 36.727 | 0.0 | 97.74 Neigh | 0.37051 | 0.37051 | 0.37051 | 0.0 | 0.99 Comm | 0.2323 | 0.2323 | 0.2323 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.247 | | | 0.66 Nlocal: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13263 ave 13263 max 13263 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: 649646 ave 649646 max 649646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 649646 Ave neighs/atom = 138.813 Neighbor list builds = 21 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 : 1297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.45 | 11.45 | 11.45 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1297 0 -18423.967 0 -18423.967 -56963.11 57584.301 1344 0 -18489.95 0 -18489.95 -26503.246 56302.995 Loop time of 0.69931 on 1 procs for 47 steps with 4680 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 = -18423.9665757 -18489.9483083 -18489.9503878 Force two-norm initial, final = 2723.94 6.40898 Force max component initial, final = 2714.88 2.21056 Final line search alpha, max atom move = 0.000135983 0.000300598 Iterations, force evaluations = 47 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63504 | 0.63504 | 0.63504 | 0.0 | 90.81 Neigh | 0.041518 | 0.041518 | 0.041518 | 0.0 | 5.94 Comm | 0.0042591 | 0.0042591 | 0.0042591 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01849 | | | 2.64 Nlocal: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13139 ave 13139 max 13139 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: 677342 ave 677342 max 677342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 677342 Ave neighs/atom = 144.731 Neighbor list builds = 2 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 40 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 10.96 | 10.96 | 10.96 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -18489.95 0 -18489.95 -26503.246 Loop time of 2.14577e-06 on 1 procs for 0 steps with 4680 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: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13139 ave 13139 max 13139 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: 677260 ave 677260 max 677260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 677260 Ave neighs/atom = 144.714 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) = 10.96 | 10.96 | 10.96 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 -18489.95 -18489.95 42.317442 144.87271 9.1838654 -26503.246 -26503.246 59.265121 -79504.537 -64.467339 2.3195497 4976.7311 Loop time of 2.14577e-06 on 1 procs for 0 steps with 4680 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: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13139 ave 13139 max 13139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 338630 ave 338630 max 338630 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 677260 ave 677260 max 677260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 677260 Ave neighs/atom = 144.714 Neighbor list builds = 0 Dangerous builds = 0 4680 -18489.9503877668 eV 2.31954966704005 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:38