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 = 3.51812 3.51812 3.51812 Created orthogonal box = (0 -57.1662 0) to (20.2101 57.1662 4.97537) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.51184 4.33051 4.97537 Created 530 atoms create_atoms CPU = 0.000304937 secs 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.51184 4.33051 4.97537 Created 530 atoms create_atoms CPU = 0.000136137 secs 530 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 6 29 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1052 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 6 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.449 | 5.449 | 5.449 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4554.5468 0 -4554.5468 28525.218 43 0 -4599.6307 0 -4599.6307 -1639.8992 Loop time of 0.32196 on 1 procs for 43 steps with 1052 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 = -4554.5468105 -4599.62655417 -4599.63071599 Force two-norm initial, final = 105.37 0.209655 Force max component initial, final = 33.063 0.0319847 Final line search alpha, max atom move = 1 0.0319847 Iterations, force evaluations = 43 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31624 | 0.31624 | 0.31624 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035985 | 0.0035985 | 0.0035985 | 0.0 | 1.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002118 | | | 0.66 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7548 ave 7548 max 7548 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: 209488 ave 209488 max 209488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209488 Ave neighs/atom = 199.133 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.449 | 5.449 | 5.449 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -4599.6307 0 -4599.6307 -1639.8992 11496.431 44 0 -4599.6342 0 -4599.6342 -456.06807 11488.634 Loop time of 0.010205 on 1 procs for 1 steps with 1052 atoms 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4599.63071599 -4599.63071599 -4599.63423592 Force two-norm initial, final = 13.6039 1.87731 Force max component initial, final = 12.4863 1.70156 Final line search alpha, max atom move = 8.00879e-05 0.000136274 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.009841 | 0.009841 | 0.009841 | 0.0 | 96.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 1.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002608 | | | 2.56 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7508 ave 7508 max 7508 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: 209276 ave 209276 max 209276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209276 Ave neighs/atom = 198.932 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 6 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.587 | 5.587 | 5.587 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4599.6342 0 -4599.6342 -456.06807 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1052 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: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7508 ave 7508 max 7508 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: 209308 ave 209308 max 209308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209308 Ave neighs/atom = 198.962 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) = 5.587 | 5.587 | 5.587 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 -4599.6342 -4599.6342 20.205931 114.33244 4.9730183 -456.06807 -456.06807 237.24645 -1498.8792 -106.57144 2.3157271 211.94984 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1052 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: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7508 ave 7508 max 7508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104654 ave 104654 max 104654 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 209308 ave 209308 max 209308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209308 Ave neighs/atom = 198.962 Neighbor list builds = 0 Dangerous builds = 0 1052 -4599.63423592326 eV 2.31572713919052 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00