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 = 2.65344 2.65344 2.65344 Created orthogonal box = (0 -32.5006 0) to (3.75254 32.5006 4.5959) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.75254 4.33305 4.5959 Created 62 atoms create_atoms CPU = 0.000211954 secs 62 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.75254 4.33305 4.5959 Created 62 atoms create_atoms CPU = 6.60419e-05 secs 62 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 1 18 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 7.5466 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 120 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 1 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 4.461 | 4.461 | 4.461 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1006.3192 0 -1006.3192 -584.39312 1 0 -1006.3199 0 -1006.3199 -586.82746 Loop time of 0.0111101 on 1 procs for 1 steps with 120 atoms 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1006.31916284 -1006.31916284 -1006.31987171 Force two-norm initial, final = 0.289108 0.0906574 Force max component initial, final = 0.113312 0.0344425 Final line search alpha, max atom move = 0.88252 0.0303962 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011011 | 0.011011 | 0.011011 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.791e-05 | | | 0.34 Nlocal: 120 ave 120 max 120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3352 ave 3352 max 3352 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: 21600 ave 21600 max 21600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21600 Ave neighs/atom = 180 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.461 | 4.461 | 4.461 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -1006.3199 0 -1006.3199 -586.82746 1121.0271 2 0 -1006.3199 0 -1006.3199 -295.18902 1120.9817 Loop time of 0.011229 on 1 procs for 1 steps with 120 atoms 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1006.31987171 -1006.31987171 -1006.31987681 Force two-norm initial, final = 0.339351 0.0972592 Force max component initial, final = 0.257969 0.035783 Final line search alpha, max atom move = 0.00387644 0.000138711 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011033 | 0.011033 | 0.011033 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00014 | | | 1.25 Nlocal: 120 ave 120 max 120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3352 ave 3352 max 3352 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: 21600 ave 21600 max 21600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21600 Ave neighs/atom = 180 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 1 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 4.599 | 4.599 | 4.599 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1006.3199 0 -1006.3199 -295.18902 Loop time of 9.53674e-07 on 1 procs for 0 steps with 120 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: 120 ave 120 max 120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3352 ave 3352 max 3352 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: 21600 ave 21600 max 21600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21600 Ave neighs/atom = 180 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) = 4.599 | 4.599 | 4.599 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 -1006.3199 -1006.3199 3.75245 65.001126 4.595817 -295.18902 -295.18902 2.4873391 -939.19679 51.142393 2.2978875 6.5234431e-05 Loop time of 9.53674e-07 on 1 procs for 0 steps with 120 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: 120 ave 120 max 120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3352 ave 3352 max 3352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10800 ave 10800 max 10800 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21600 ave 21600 max 21600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21600 Ave neighs/atom = 180 Neighbor list builds = 0 Dangerous builds = 0 120 -1006.31987681042 eV 2.29788746391994 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00