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 = 3.14741 3.14741 3.14741 Created orthogonal box = (0 -50.7537 0) to (25.3753 50.7537 3.14741) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.5135 3.5135 3.14741 Created 261 atoms create_atoms CPU = 0.000168085 secs 261 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.5135 3.5135 3.14741 Created 261 atoms create_atoms CPU = 7.29561e-05 secs 261 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 = 8.1961 ghost atom cutoff = 8.1961 binsize = 4.09805, bins = 7 25 1 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 8.1961 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 518 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 = 8.1961 ghost atom cutoff = 8.1961 binsize = 4.09805, bins = 7 25 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.1961 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) = 4.501 | 4.501 | 4.501 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3545.663 0 -3545.663 10264.537 93 0 -3573.7956 0 -3573.7956 -491.55426 Loop time of 0.337806 on 1 procs for 93 steps with 518 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3545.66304688 -3573.79242033 -3573.79555423 Force two-norm initial, final = 34.3873 0.181641 Force max component initial, final = 7.89458 0.0216265 Final line search alpha, max atom move = 1 0.0216265 Iterations, force evaluations = 93 167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32233 | 0.32233 | 0.32233 | 0.0 | 95.42 Neigh | 0.0066192 | 0.0066192 | 0.0066192 | 0.0 | 1.96 Comm | 0.0061135 | 0.0061135 | 0.0061135 | 0.0 | 1.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002739 | | | 0.81 Nlocal: 518 ave 518 max 518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5910 ave 5910 max 5910 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: 84170 ave 84170 max 84170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84170 Ave neighs/atom = 162.49 Neighbor list builds = 3 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 : 93 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.505 | 4.505 | 4.505 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93 0 -3573.7956 0 -3573.7956 -491.55426 8107.0362 95 0 -3573.8008 0 -3573.8008 1969.2531 8101.1182 Loop time of 0.00779295 on 1 procs for 2 steps with 518 atoms 128.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3573.79555423 -3573.8007875 -3573.80079224 Force two-norm initial, final = 20.3677 0.232186 Force max component initial, final = 14.4563 0.142479 Final line search alpha, max atom move = 0.00442348 0.000630252 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.007345 | 0.007345 | 0.007345 | 0.0 | 94.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000139 | 0.000139 | 0.000139 | 0.0 | 1.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000309 | | | 3.97 Nlocal: 518 ave 518 max 518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5908 ave 5908 max 5908 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: 84312 ave 84312 max 84312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84312 Ave neighs/atom = 162.764 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 = 8.1961 ghost atom cutoff = 8.1961 binsize = 4.09805, bins = 7 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.1961 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) = 4.643 | 4.643 | 4.643 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3573.8008 0 -3573.8008 1969.2531 Loop time of 9.53674e-07 on 1 procs for 0 steps with 518 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: 518 ave 518 max 518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5908 ave 5908 max 5908 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: 84398 ave 84398 max 84398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84398 Ave neighs/atom = 162.931 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) = 4.643 | 4.643 | 4.643 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 -3573.8008 -3573.8008 25.365548 101.50736 3.146322 1969.2531 1969.2531 28.167526 5881.0347 -1.4428961 2.4901199 110.45627 Loop time of 9.53674e-07 on 1 procs for 0 steps with 518 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: 518 ave 518 max 518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5908 ave 5908 max 5908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42199 ave 42199 max 42199 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 84398 ave 84398 max 84398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84398 Ave neighs/atom = 162.931 Neighbor list builds = 0 Dangerous builds = 0 518 -3557.14093840389 eV 2.49011985706824 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00