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 = 3.615 3.615 3.615 Created orthogonal box = (0 -40.9027 0) to (17.7098 40.9027 6.26137) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90327 5.11238 6.26137 Created 396 atoms create_atoms CPU = 0.000292063 secs 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.90327 5.11238 6.26137 Created 396 atoms create_atoms CPU = 0.000181198 secs 396 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 5 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 8.4527 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 40 atoms, new total = 752 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 5 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4527 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) = 5.004 | 5.004 | 5.004 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2638.6333 0 -2638.6333 -6441.7729 50 0 -2650.6159 0 -2650.6159 -21804.173 Loop time of 0.354603 on 1 procs for 50 steps with 752 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2638.63327281 -2650.61355332 -2650.61594883 Force two-norm initial, final = 9.06827 0.126842 Force max component initial, final = 1.75341 0.0108227 Final line search alpha, max atom move = 1 0.0108227 Iterations, force evaluations = 50 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34891 | 0.34891 | 0.34891 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003581 | 0.003581 | 0.003581 | 0.0 | 1.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002116 | | | 0.60 Nlocal: 752 ave 752 max 752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 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: 148192 ave 148192 max 148192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 148192 Ave neighs/atom = 197.064 Neighbor list builds = 0 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.004 | 5.004 | 5.004 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -2650.6159 0 -2650.6159 -21804.173 9071.208 60 0 -2651.1895 0 -2651.1895 -8547.1762 8981.6469 Loop time of 0.0440388 on 1 procs for 10 steps with 752 atoms 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2650.61594883 -2651.1880969 -2651.18951102 Force two-norm initial, final = 127.697 1.58818 Force max component initial, final = 116.478 1.36519 Final line search alpha, max atom move = 0.000228224 0.000311569 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04236 | 0.04236 | 0.04236 | 0.0 | 96.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001283 | | | 2.91 Nlocal: 752 ave 752 max 752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5716 ave 5716 max 5716 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: 151152 ave 151152 max 151152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151152 Ave neighs/atom = 201 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 5 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4527 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) = 5.142 | 5.142 | 5.142 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2651.1895 0 -2651.1895 -8547.1762 Loop time of 9.53674e-07 on 1 procs for 0 steps with 752 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: 752 ave 752 max 752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5740 ave 5740 max 5740 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: 154784 ave 154784 max 154784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154784 Ave neighs/atom = 205.83 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) = 5.142 | 5.142 | 5.142 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 -2651.1895 -2651.1895 17.545589 81.80538 6.2575764 -8547.1762 -8547.1762 -241.26885 -25261.778 -138.48167 2.4305443 441.9606 Loop time of 1.90735e-06 on 1 procs for 0 steps with 752 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: 752 ave 752 max 752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5740 ave 5740 max 5740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77392 ave 77392 max 77392 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 154784 ave 154784 max 154784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154784 Ave neighs/atom = 205.83 Neighbor list builds = 0 Dangerous builds = 0 752 -2651.18951102459 eV 2.43054433377418 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00