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 = 3.51623 3.51623 3.51623 Created orthogonal box = (0 -55.3772 0) to (33.9093 55.3772 8.61298) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.46925 5.35874 5.74198 Created 1492 atoms create_atoms CPU = 0.000488997 secs 1492 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.46925 5.35874 5.74198 Created 1492 atoms create_atoms CPU = 0.000374794 secs 1492 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 = 8.9 ghost atom cutoff = 8.9 binsize = 4.45, bins = 8 25 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 8.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2952 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 = 8.9 ghost atom cutoff = 8.9 binsize = 4.45, bins = 8 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.9 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) = 7.88 | 7.88 | 7.88 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14269.868 0 -14269.868 11654.107 34 0 -14353.299 0 -14353.299 -8439.1356 Loop time of 0.921623 on 1 procs for 34 steps with 2952 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 = -14269.8680269 -14353.2862528 -14353.2990296 Force two-norm initial, final = 143.278 0.397398 Force max component initial, final = 26.5211 0.0527602 Final line search alpha, max atom move = 1 0.0527602 Iterations, force evaluations = 34 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88975 | 0.88975 | 0.88975 | 0.0 | 96.54 Neigh | 0.022697 | 0.022697 | 0.022697 | 0.0 | 2.46 Comm | 0.0052245 | 0.0052245 | 0.0052245 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003955 | | | 0.43 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13135 ave 13135 max 13135 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: 740344 ave 740344 max 740344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 740344 Ave neighs/atom = 250.794 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 : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.88 | 7.88 | 7.88 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -14353.299 0 -14353.299 -8439.1356 32346.952 37 0 -14353.493 0 -14353.493 -3202.9511 32251.184 Loop time of 0.081821 on 1 procs for 3 steps with 2952 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 = -14353.2990296 -14353.4918954 -14353.4930611 Force two-norm initial, final = 176.784 0.416773 Force max component initial, final = 144.826 0.0649747 Final line search alpha, max atom move = 0.000122552 7.96281e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080289 | 0.080289 | 0.080289 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00114 | | | 1.39 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13138 ave 13138 max 13138 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: 742262 ave 742262 max 742262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 742262 Ave neighs/atom = 251.444 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 = 8.9 ghost atom cutoff = 8.9 binsize = 4.45, bins = 8 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.9 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) = 8.018 | 8.018 | 8.018 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14353.493 0 -14353.493 -3202.9511 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13138 ave 13138 max 13138 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: 743750 ave 743750 max 743750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 743750 Ave neighs/atom = 251.948 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) = 8.018 | 8.018 | 8.018 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 -14353.493 -14353.493 33.876029 110.75441 8.5959154 -3202.9511 -3202.9511 -3.2246475 -9603.5869 -2.0415926 2.2316186 834.17863 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13138 ave 13138 max 13138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 371875 ave 371875 max 371875 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 743750 ave 743750 max 743750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 743750 Ave neighs/atom = 251.948 Neighbor list builds = 0 Dangerous builds = 0 2952 -14353.4930611465 eV 2.2316185820273 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01