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 = 4.0502 4.0502 4.0502 Created orthogonal box = (0 -59.5296 0) to (21.0455 59.5296 5.72785) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.45623 6.61395 5.72785 Created 434 atoms create_atoms CPU = 0.000274897 secs 434 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.45623 6.61395 5.72785 Created 434 atoms create_atoms CPU = 0.000180006 secs 434 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, 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 8.40393 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 856 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 6 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 4.998 | 4.998 | 4.998 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3054.007 0 -3054.007 -362.90187 30 0 -3059.8905 0 -3059.8905 -1183.9865 Loop time of 0.148147 on 1 procs for 30 steps with 856 atoms 101.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3054.00702783 -3059.88787113 -3059.89050366 Force two-norm initial, final = 8.42641 0.0924547 Force max component initial, final = 2.12538 0.0129997 Final line search alpha, max atom move = 1 0.0129997 Iterations, force evaluations = 30 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14205 | 0.14205 | 0.14205 | 0.0 | 95.89 Neigh | 0.0026 | 0.0026 | 0.0026 | 0.0 | 1.75 Comm | 0.0022047 | 0.0022047 | 0.0022047 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001289 | | | 0.87 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 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: 119748 ave 119748 max 119748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119748 Ave neighs/atom = 139.893 Neighbor list builds = 1 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 : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.998 | 4.998 | 4.998 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -3059.8905 0 -3059.8905 -1183.9865 14352.005 32 0 -3059.9141 0 -3059.9141 489.91981 14320.309 Loop time of 0.0101151 on 1 procs for 2 steps with 856 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3059.89050366 -3059.91338373 -3059.91411769 Force two-norm initial, final = 23.7154 0.387274 Force max component initial, final = 17.6599 0.297198 Final line search alpha, max atom move = 0.000356258 0.000105879 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.009726 | 0.009726 | 0.009726 | 0.0 | 96.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000283 | | | 2.80 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 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: 119720 ave 119720 max 119720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119720 Ave neighs/atom = 139.86 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 6 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 5.135 | 5.135 | 5.135 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3059.9141 0 -3059.9141 489.91981 Loop time of 1.19209e-06 on 1 procs for 0 steps with 856 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: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 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: 119792 ave 119792 max 119792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119792 Ave neighs/atom = 139.944 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) = 5.135 | 5.135 | 5.135 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 -3059.9141 -3059.9141 21.023898 119.05917 5.7210574 489.91981 489.91981 33.216892 1461.9503 -25.407809 2.5876781 603.55151 Loop time of 9.53674e-07 on 1 procs for 0 steps with 856 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: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59896 ave 59896 max 59896 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119792 ave 119792 max 119792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119792 Ave neighs/atom = 139.944 Neighbor list builds = 0 Dangerous builds = 0 856 -3059.91411768827 eV 2.58767811160602 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00