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 = 3.62843 3.62843 3.62843 Created orthogonal box = (0 -62.4295 0) to (31.2129 62.4295 3.62843) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.06156 5.06156 3.62843 Created 594 atoms create_atoms CPU = 0.000217915 secs 594 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.06156 5.06156 3.62843 Created 594 atoms create_atoms CPU = 0.000124931 secs 594 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 9 34 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1188 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 9 34 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 5.073 | 5.073 | 5.073 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4866.353 0 -4866.353 39989.531 119 0 -4976.4752 0 -4976.4752 2922.0278 Loop time of 0.756101 on 1 procs for 119 steps with 1188 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4866.35297519 -4976.47070663 -4976.47522819 Force two-norm initial, final = 98.0739 0.239933 Force max component initial, final = 21.9557 0.0347397 Final line search alpha, max atom move = 1 0.0347397 Iterations, force evaluations = 119 223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73141 | 0.73141 | 0.73141 | 0.0 | 96.74 Neigh | 0.0080631 | 0.0080631 | 0.0080631 | 0.0 | 1.07 Comm | 0.010626 | 0.010626 | 0.010626 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005997 | | | 0.79 Nlocal: 1188 ave 1188 max 1188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8697 ave 8697 max 8697 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: 171304 ave 171304 max 171304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171304 Ave neighs/atom = 144.195 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 : 119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.073 | 5.073 | 5.073 Mbytes Step Temp E_pair E_mol TotEng Press Volume 119 0 -4976.4752 0 -4976.4752 2922.0278 14140.764 145 0 -4979.2489 0 -4979.2489 -11059.56 14312.363 Loop time of 0.0829341 on 1 procs for 26 steps with 1188 atoms 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4976.47522819 -4979.24784544 -4979.24891638 Force two-norm initial, final = 199.115 1.73909 Force max component initial, final = 198.561 0.653176 Final line search alpha, max atom move = 0.000381775 0.000249366 Iterations, force evaluations = 26 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078157 | 0.078157 | 0.078157 | 0.0 | 94.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010746 | 0.0010746 | 0.0010746 | 0.0 | 1.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003702 | | | 4.46 Nlocal: 1188 ave 1188 max 1188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8697 ave 8697 max 8697 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: 171346 ave 171346 max 171346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171346 Ave neighs/atom = 144.231 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 9 34 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 5.212 | 5.212 | 5.212 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4979.2489 0 -4979.2489 -11059.56 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1188 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: 1188 ave 1188 max 1188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8777 ave 8777 max 8777 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: 172236 ave 172236 max 172236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172236 Ave neighs/atom = 144.98 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) = 5.212 | 5.212 | 5.212 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 -4979.2489 -4979.2489 30.80762 124.85896 3.7207754 -11059.56 -11059.56 40.745106 -33144.445 -74.979788 2.3265605 351.16253 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1188 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: 1188 ave 1188 max 1188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8777 ave 8777 max 8777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86118 ave 86118 max 86118 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 172236 ave 172236 max 172236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172236 Ave neighs/atom = 144.98 Neighbor list builds = 0 Dangerous builds = 0 1188 -4979.24863314121 eV 2.32656045559463 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00