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 = 2.8602 2.8602 2.8602 Created orthogonal box = (0 -42.3299 0) to (34.5599 42.3299 7.00602) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.26081 4.05876 4.67068 Created 878 atoms create_atoms CPU = 0.000309944 secs 878 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.26081 4.05876 4.67068 Created 878 atoms create_atoms CPU = 0.000226021 secs 878 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 13 32 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, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 8 atoms, new total = 1748 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 13 32 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.801 | 5.801 | 5.801 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7321.4493 0 -7321.4493 18814.572 47 0 -7439.5372 0 -7439.5372 2808.2433 Loop time of 4.35827 on 1 procs for 47 steps with 1748 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 = -7321.44934522 -7439.53143577 -7439.53724431 Force two-norm initial, final = 118.979 0.254456 Force max component initial, final = 21.3443 0.0364591 Final line search alpha, max atom move = 1 0.0364591 Iterations, force evaluations = 47 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3526 | 4.3526 | 4.3526 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026121 | 0.0026121 | 0.0026121 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003046 | | | 0.07 Nlocal: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4691 ave 4691 max 4691 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: 100764 ave 100764 max 100764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100764 Ave neighs/atom = 57.6453 Neighbor list builds = 0 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 : 47 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.801 | 5.801 | 5.801 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47 0 -7439.5372 0 -7439.5372 2808.2433 20498.429 49 0 -7439.5471 0 -7439.5471 4101.7705 20483.334 Loop time of 0.301742 on 1 procs for 2 steps with 1748 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7439.53724431 -7439.54660816 -7439.54711469 Force two-norm initial, final = 30.5148 0.265638 Force max component initial, final = 28.1979 0.0381026 Final line search alpha, max atom move = 0.000227327 8.66173e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.301 | 0.301 | 0.301 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000602 | | | 0.20 Nlocal: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4688 ave 4688 max 4688 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: 100480 ave 100480 max 100480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100480 Ave neighs/atom = 57.4828 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 13 32 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 5.939 | 5.939 | 5.939 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7439.5471 0 -7439.5471 4101.7705 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1748 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 | | 1.907e-06 | | |100.00 Nlocal: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4688 ave 4688 max 4688 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: 100488 ave 100488 max 100488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100488 Ave neighs/atom = 57.4874 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) = 5.939 | 5.939 | 5.939 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 -7439.5471 -7439.5471 34.557649 84.659775 7.0013105 4101.7705 4101.7705 -2.5360588 12309.572 -1.7250167 2.2395244 1045.6977 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1748 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: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4688 ave 4688 max 4688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50244 ave 50244 max 50244 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100488 ave 100488 max 100488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100488 Ave neighs/atom = 57.4874 Neighbor list builds = 0 Dangerous builds = 0 1748 -7439.54711469298 eV 2.23952439054207 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04