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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -45.107 0) to (15.9464 45.107 5.17371) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.87501 4.74772 5.17371 Created 306 atoms create_atoms CPU = 0.000224113 secs 306 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.87501 4.74772 5.17371 Created 306 atoms create_atoms CPU = 9.60827e-05 secs 306 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 = 5 25 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 600 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 = 5 25 2 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) = 4.539 | 4.539 | 4.539 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2380.5361 0 -2380.5361 -1401.6852 349 0 -2414.4062 0 -2414.4062 -64922.649 Loop time of 1.32591 on 1 procs for 349 steps with 600 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2380.53612572 -2414.40430785 -2414.40622557 Force two-norm initial, final = 13.5353 0.142033 Force max component initial, final = 3.9007 0.012935 Final line search alpha, max atom move = 1 0.012935 Iterations, force evaluations = 349 663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2853 | 1.2853 | 1.2853 | 0.0 | 96.94 Neigh | 0.009094 | 0.009094 | 0.009094 | 0.0 | 0.69 Comm | 0.020028 | 0.020028 | 0.020028 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01151 | | | 0.87 Nlocal: 600 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 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: 81244 ave 81244 max 81244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81244 Ave neighs/atom = 135.407 Neighbor list builds = 4 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 : 349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.54 | 4.54 | 4.54 Mbytes Step Temp E_pair E_mol TotEng Press Volume 349 0 -2414.4062 0 -2414.4062 -64922.649 7442.8599 384 0 -2424.5205 0 -2424.5205 168.34651 7072.9034 Loop time of 0.0885119 on 1 procs for 35 steps with 600 atoms 101.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2414.40622557 -2424.51909987 -2424.52051355 Force two-norm initial, final = 496.661 5.4819 Force max component initial, final = 384.158 4.22916 Final line search alpha, max atom move = 0.000492609 0.00208332 Iterations, force evaluations = 35 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083642 | 0.083642 | 0.083642 | 0.0 | 94.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00377 | | | 4.26 Nlocal: 600 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4498 ave 4498 max 4498 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: 81296 ave 81296 max 81296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81296 Ave neighs/atom = 135.493 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 5 25 2 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) = 4.679 | 4.679 | 4.679 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2424.5205 0 -2424.5205 168.34651 Loop time of 2.14577e-06 on 1 procs for 0 steps with 600 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: 600 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 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: 85540 ave 85540 max 85540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85540 Ave neighs/atom = 142.567 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) = 4.679 | 4.679 | 4.679 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 -2424.5205 -2424.5205 15.680239 90.214018 5.0000116 168.34651 168.34651 -942.00996 1869.1037 -422.05421 2.2826629 1910.9953 Loop time of 1.19209e-06 on 1 procs for 0 steps with 600 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 | | 1.192e-06 | | |100.00 Nlocal: 600 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42770 ave 42770 max 42770 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 85540 ave 85540 max 85540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85540 Ave neighs/atom = 142.567 Neighbor list builds = 0 Dangerous builds = 0 600 -2424.52051355483 eV 2.28266287572057 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01