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 = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -37.3122 0) to (18.6543 37.3122 3.6584) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.30483 4.30483 3.6584 Created 210 atoms create_atoms CPU = 0.000138044 secs 210 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.30483 4.30483 3.6584 Created 210 atoms create_atoms CPU = 4.19617e-05 secs 210 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 6 21 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 418 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 6 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.464 | 4.464 | 4.464 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1575.1251 0 -1575.1251 47474.427 158 0 -1623.7784 0 -1623.7784 -2409.3389 Loop time of 0.39061 on 1 procs for 158 steps with 418 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1575.12513257 -1623.77694428 -1623.77838983 Force two-norm initial, final = 54.184 0.121585 Force max component initial, final = 10.8777 0.0287219 Final line search alpha, max atom move = 1 0.0287219 Iterations, force evaluations = 158 303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37895 | 0.37895 | 0.37895 | 0.0 | 97.01 Neigh | 0.001487 | 0.001487 | 0.001487 | 0.0 | 0.38 Comm | 0.0067439 | 0.0067439 | 0.0067439 | 0.0 | 1.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003433 | | | 0.88 Nlocal: 418 ave 418 max 418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4062 ave 4062 max 4062 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: 57028 ave 57028 max 57028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57028 Ave neighs/atom = 136.431 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 : 158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step Temp E_pair E_mol TotEng Press Volume 158 0 -1623.7784 0 -1623.7784 -2409.3389 5092.7365 470 0 -1636.6714 0 -1636.6714 -2735.7169 4981.4321 Loop time of 0.449762 on 1 procs for 312 steps with 418 atoms 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1623.77838983 -1636.66996041 -1636.67139615 Force two-norm initial, final = 182.125 3.24449 Force max component initial, final = 161.556 1.58752 Final line search alpha, max atom move = 0.000460219 0.000730606 Iterations, force evaluations = 312 327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41853 | 0.41853 | 0.41853 | 0.0 | 93.05 Neigh | 0.001235 | 0.001235 | 0.001235 | 0.0 | 0.27 Comm | 0.0070536 | 0.0070536 | 0.0070536 | 0.0 | 1.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02295 | | | 5.10 Nlocal: 418 ave 418 max 418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4147 ave 4147 max 4147 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: 58672 ave 58672 max 58672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58672 Ave neighs/atom = 140.364 Neighbor list builds = 1 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 5 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.602 | 4.602 | 4.602 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1636.6714 0 -1636.6714 -2735.7169 Loop time of 9.53674e-07 on 1 procs for 0 steps with 418 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: 418 ave 418 max 418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4242 ave 4242 max 4242 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: 60256 ave 60256 max 60256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60256 Ave neighs/atom = 144.153 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) = 4.602 | 4.602 | 4.602 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 -1636.6714 -1636.6714 17.027207 74.624427 3.9203948 -2735.7169 -2735.7169 -421.98751 -7238.0054 -547.15784 2.2710718 486.81994 Loop time of 1.90735e-06 on 1 procs for 0 steps with 418 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 | | 1.907e-06 | | |100.00 Nlocal: 418 ave 418 max 418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4242 ave 4242 max 4242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30128 ave 30128 max 30128 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 60256 ave 60256 max 60256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60256 Ave neighs/atom = 144.153 Neighbor list builds = 0 Dangerous builds = 0 418 -1636.67139615094 eV 2.27107175348024 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00