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 = 4.05 4.05 4.05 Created orthogonal box = (0 -51.5521 0) to (36.45 51.5521 5.72757) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.75 7.00036 5.72757 Created 650 atoms create_atoms CPU = 0.000545979 secs 650 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.75 7.00036 5.72757 Created 650 atoms create_atoms CPU = 0.000451088 secs 650 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 10 27 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 7.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 1280 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 10 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 5.055 | 5.055 | 5.055 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4280.2327 0 -4280.2327 242.74981 53 0 -4295.8697 0 -4295.8697 -4227.763 Loop time of 0.321144 on 1 procs for 53 steps with 1280 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4280.23271059 -4295.86586084 -4295.86974319 Force two-norm initial, final = 18.7999 0.127334 Force max component initial, final = 4.97495 0.0243606 Final line search alpha, max atom move = 1 0.0243606 Iterations, force evaluations = 53 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30904 | 0.30904 | 0.30904 | 0.0 | 96.23 Neigh | 0.0048151 | 0.0048151 | 0.0048151 | 0.0 | 1.50 Comm | 0.0042341 | 0.0042341 | 0.0042341 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003053 | | | 0.95 Nlocal: 1280 ave 1280 max 1280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6528 ave 6528 max 6528 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: 164284 ave 164284 max 164284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164284 Ave neighs/atom = 128.347 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 : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.055 | 5.055 | 5.055 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53 0 -4295.8697 0 -4295.8697 -4227.763 21525.053 57 0 -4295.9944 0 -4295.9944 -894.2396 21433.996 Loop time of 0.020829 on 1 procs for 4 steps with 1280 atoms 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4295.86974319 -4295.99164413 -4295.99444551 Force two-norm initial, final = 74.272 0.520225 Force max component initial, final = 62.2442 0.414638 Final line search alpha, max atom move = 0.000157942 6.54886e-05 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019703 | 0.019703 | 0.019703 | 0.0 | 94.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008833 | | | 4.24 Nlocal: 1280 ave 1280 max 1280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6491 ave 6491 max 6491 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: 165536 ave 165536 max 165536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165536 Ave neighs/atom = 129.325 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 10 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 5.193 | 5.193 | 5.193 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4295.9944 0 -4295.9944 -894.2396 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1280 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: 1280 ave 1280 max 1280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6498 ave 6498 max 6498 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: 165804 ave 165804 max 165804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165804 Ave neighs/atom = 129.534 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) = 5.193 | 5.193 | 5.193 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 -4295.9944 -4295.9944 36.421295 103.10427 5.7078312 -894.2396 -894.2396 -21.247041 -2630.5847 -30.887095 2.6762138 694.78462 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1280 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: 1280 ave 1280 max 1280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6498 ave 6498 max 6498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82902 ave 82902 max 82902 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 165804 ave 165804 max 165804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165804 Ave neighs/atom = 129.534 Neighbor list builds = 0 Dangerous builds = 0 1280 -4295.99444551197 eV 2.67621379941952 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00