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 -47.2759 0) to (22.2844 47.2759 5.11238) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.69144 5.80537 5.11238 Created 464 atoms create_atoms CPU = 0.00039196 secs 464 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.69144 5.80537 5.11238 Created 464 atoms create_atoms CPU = 0.00028801 secs 464 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 7 28 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 6.95 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 912 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 7 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 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) = 4.983 | 4.983 | 4.983 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3174.1931 0 -3174.1931 20386.674 51 0 -3216.1275 0 -3216.1275 6495.8398 Loop time of 0.22546 on 1 procs for 51 steps with 912 atoms 102.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3174.19309282 -3216.12508049 -3216.12751666 Force two-norm initial, final = 56.4751 0.144324 Force max component initial, final = 11.4194 0.0102602 Final line search alpha, max atom move = 1 0.0102602 Iterations, force evaluations = 51 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22 | 0.22 | 0.22 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033073 | 0.0033073 | 0.0033073 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002154 | | | 0.96 Nlocal: 912 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5024 ave 5024 max 5024 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: 121056 ave 121056 max 121056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121056 Ave neighs/atom = 132.737 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.984 | 4.984 | 4.984 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -3216.1275 0 -3216.1275 6495.8398 10771.916 55 0 -3216.1983 0 -3216.1983 2491.9308 10803.404 Loop time of 0.015703 on 1 procs for 4 steps with 912 atoms 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3216.12751666 -3216.19566455 -3216.19834245 Force two-norm initial, final = 46.6554 4.9416 Force max component initial, final = 40.9466 4.44114 Final line search alpha, max atom move = 0.000167948 0.000745881 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014868 | 0.014868 | 0.014868 | 0.0 | 94.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006447 | | | 4.11 Nlocal: 912 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5066 ave 5066 max 5066 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: 120720 ave 120720 max 120720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120720 Ave neighs/atom = 132.368 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 7 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 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) = 5.122 | 5.122 | 5.122 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3216.1983 0 -3216.1983 2491.9308 Loop time of 9.53674e-07 on 1 procs for 0 steps with 912 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: 912 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5052 ave 5052 max 5052 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: 120672 ave 120672 max 120672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120672 Ave neighs/atom = 132.316 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) = 5.122 | 5.122 | 5.122 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 -3216.1983 -3216.1983 22.359072 94.551748 5.1101926 2491.9308 2491.9308 660.84198 6495.0548 319.89573 2.3463794 588.62201 Loop time of 1.19209e-06 on 1 procs for 0 steps with 912 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: 912 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5052 ave 5052 max 5052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60336 ave 60336 max 60336 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120672 ave 120672 max 120672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120672 Ave neighs/atom = 132.316 Neighbor list builds = 0 Dangerous builds = 0 912 -3216.19834245494 eV 2.34637935162344 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00