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 -69.1626 0) to (39.929 69.1626 6.26136) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.89116 5.29085 6.26136 Created 1466 atoms create_atoms CPU = 0.000932932 secs 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.89116 5.29085 6.26136 Created 1466 atoms create_atoms CPU = 0.000844002 secs 1466 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 = 12 40 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 28 atoms, new total = 2904 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 = 12 40 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) = 6.202 | 6.202 | 6.202 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10218.496 0 -10218.496 1251.9255 69 0 -10253.98 0 -10253.98 -7152.4255 Loop time of 0.816509 on 1 procs for 69 steps with 2904 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10218.4962661 -10253.9710118 -10253.9803764 Force two-norm initial, final = 42.6685 0.30787 Force max component initial, final = 8.29002 0.0570096 Final line search alpha, max atom move = 1 0.0570096 Iterations, force evaluations = 69 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78797 | 0.78797 | 0.78797 | 0.0 | 96.50 Neigh | 0.011507 | 0.011507 | 0.011507 | 0.0 | 1.41 Comm | 0.0094929 | 0.0094929 | 0.0094929 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007543 | | | 0.92 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11407 ave 11407 max 11407 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: 383948 ave 383948 max 383948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383948 Ave neighs/atom = 132.213 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 : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.202 | 6.202 | 6.202 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -10253.98 0 -10253.98 -7152.4255 34582.683 72 0 -10254.151 0 -10254.151 -2980.421 34476.896 Loop time of 0.034817 on 1 procs for 3 steps with 2904 atoms 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10253.9803764 -10254.1480214 -10254.1512863 Force two-norm initial, final = 147.293 0.334795 Force max component initial, final = 121.312 0.0600608 Final line search alpha, max atom move = 8.42591e-05 5.06067e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033161 | 0.033161 | 0.033161 | 0.0 | 95.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001289 | | | 3.70 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11455 ave 11455 max 11455 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: 384080 ave 384080 max 384080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384080 Ave neighs/atom = 132.259 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 = 12 40 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) = 6.34 | 6.34 | 6.34 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10254.151 0 -10254.151 -2980.421 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2904 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: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11455 ave 11455 max 11455 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: 384204 ave 384204 max 384204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384204 Ave neighs/atom = 132.302 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) = 6.34 | 6.34 | 6.34 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 -10254.151 -10254.151 39.838737 138.32527 6.2563503 -2980.421 -2980.421 0.82441226 -8944.6111 2.523663 2.3457868 1014.5763 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2904 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: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11455 ave 11455 max 11455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 192102 ave 192102 max 192102 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384204 ave 384204 max 384204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384204 Ave neighs/atom = 132.302 Neighbor list builds = 0 Dangerous builds = 0 2904 -10254.1512862667 eV 2.3457868383627 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00