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 = 3.63857 3.63857 3.63857 Created orthogonal box = (0 -47.723 0) to (33.7427 47.723 5.14571) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.27771 6.10364 5.14571 Created 694 atoms create_atoms CPU = 0.000361919 secs 694 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.27771 6.10364 5.14571 Created 694 atoms create_atoms CPU = 0.000258207 secs 694 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 20 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 1368 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 6.31 | 6.31 | 6.31 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4613.0749 0 -4613.0749 6471.8385 67 0 -4644.5393 0 -4644.5393 -5476.9682 Loop time of 1.14561 on 1 procs for 67 steps with 1368 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4613.07486045 -4644.53509002 -4644.53925727 Force two-norm initial, final = 46.9515 0.174951 Force max component initial, final = 9.39007 0.0132881 Final line search alpha, max atom move = 1 0.0132881 Iterations, force evaluations = 67 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1168 | 1.1168 | 1.1168 | 0.0 | 97.49 Neigh | 0.017447 | 0.017447 | 0.017447 | 0.0 | 1.52 Comm | 0.0073659 | 0.0073659 | 0.0073659 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003997 | | | 0.35 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10260 ave 10260 max 10260 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: 434112 ave 434112 max 434112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434112 Ave neighs/atom = 317.333 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 : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.31 | 6.31 | 6.31 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67 0 -4644.5393 0 -4644.5393 -5476.9682 16572.316 70 0 -4644.5862 0 -4644.5862 -2693.4232 16539.612 Loop time of 0.0565729 on 1 procs for 3 steps with 1368 atoms 106.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4644.53925727 -4644.5848168 -4644.58615694 Force two-norm initial, final = 51.0391 0.188895 Force max component initial, final = 47.5273 0.0137315 Final line search alpha, max atom move = 0.000124328 1.7072e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055259 | 0.055259 | 0.055259 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009887 | | | 1.75 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10269 ave 10269 max 10269 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: 434096 ave 434096 max 434096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434096 Ave neighs/atom = 317.322 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 6.448 | 6.448 | 6.448 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4644.5862 0 -4644.5862 -2693.4232 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1368 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: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10269 ave 10269 max 10269 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: 434136 ave 434136 max 434136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434136 Ave neighs/atom = 317.351 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) = 6.448 | 6.448 | 6.448 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 -4644.5862 -4644.5862 33.742554 95.446033 5.1355797 -2693.4232 -2693.4232 -1.3301488 -8078.5378 -0.40156469 2.3685391 1001.1843 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1368 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: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10269 ave 10269 max 10269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 217068 ave 217068 max 217068 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434136 ave 434136 max 434136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434136 Ave neighs/atom = 317.351 Neighbor list builds = 0 Dangerous builds = 0 1368 -4644.58615693581 eV 2.36853910869034 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01