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 = 3.65837 3.65837 3.65837 Created orthogonal box = (0 -55.7262 0) to (27.8613 55.7262 3.65837) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.80367 4.80367 3.65837 Created 466 atoms create_atoms CPU = 0.000288963 secs 466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.80367 4.80367 3.65837 Created 466 atoms create_atoms CPU = 0.000134945 secs 466 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 = 8 31 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 4 atoms, new total = 928 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 = 8 31 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) = 4.995 | 4.995 | 4.995 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3660.5941 0 -3660.5941 16427.856 185 0 -3708.3955 0 -3708.3955 -648.42152 Loop time of 1.10142 on 1 procs for 185 steps with 928 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3660.59411828 -3708.39176595 -3708.3954579 Force two-norm initial, final = 43.7423 0.192958 Force max component initial, final = 10.1306 0.0338547 Final line search alpha, max atom move = 1 0.0338547 Iterations, force evaluations = 185 352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0715 | 1.0715 | 1.0715 | 0.0 | 97.28 Neigh | 0.007252 | 0.007252 | 0.007252 | 0.0 | 0.66 Comm | 0.014563 | 0.014563 | 0.014563 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008097 | | | 0.74 Nlocal: 928 ave 928 max 928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 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: 127132 ave 127132 max 127132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127132 Ave neighs/atom = 136.996 Neighbor list builds = 2 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 : 185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.995 | 4.995 | 4.995 Mbytes Step Temp E_pair E_mol TotEng Press Volume 185 0 -3708.3955 0 -3708.3955 -648.42152 11359.994 223 0 -3715.6701 0 -3715.6701 -10750.33 11475.7 Loop time of 0.121403 on 1 procs for 38 steps with 928 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3708.3954579 -3715.66786798 -3715.67009627 Force two-norm initial, final = 314.347 3.87293 Force max component initial, final = 291.46 1.97826 Final line search alpha, max atom move = 0.000483173 0.000955842 Iterations, force evaluations = 38 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11466 | 0.11466 | 0.11466 | 0.0 | 94.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014994 | 0.0014994 | 0.0014994 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005244 | | | 4.32 Nlocal: 928 ave 928 max 928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 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: 127886 ave 127886 max 127886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127886 Ave neighs/atom = 137.808 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 = 8 31 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) = 5.133 | 5.133 | 5.133 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3715.6701 0 -3715.6701 -10750.33 Loop time of 9.53674e-07 on 1 procs for 0 steps with 928 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: 928 ave 928 max 928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7197 ave 7197 max 7197 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: 128840 ave 128840 max 128840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128840 Ave neighs/atom = 138.836 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) = 5.133 | 5.133 | 5.133 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 -3715.6701 -3715.6701 27.125575 111.45247 3.7958629 -10750.33 -10750.33 245.99104 -32210.406 -286.57507 2.2456609 581.70299 Loop time of 9.53674e-07 on 1 procs for 0 steps with 928 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: 928 ave 928 max 928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7197 ave 7197 max 7197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64420 ave 64420 max 64420 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128840 ave 128840 max 128840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128840 Ave neighs/atom = 138.836 Neighbor list builds = 0 Dangerous builds = 0 928 -3715.67009627407 eV 2.24566091716331 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01