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 = 3.52 3.52 3.52 Created orthogonal box = (0 -52.0948 0) to (42.5323 52.0948 8.6222) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.24371 4.99505 5.74814 Created 1760 atoms create_atoms CPU = 0.000755072 secs 1760 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.24371 4.99505 5.74814 Created 1760 atoms create_atoms CPU = 0.00060606 secs 1760 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 31 3 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 3472 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 31 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 6.561 | 6.561 | 6.561 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15283.07 0 -15283.07 10862.426 58 0 -15385.541 0 -15385.541 -5280.9901 Loop time of 0.841098 on 1 procs for 58 steps with 3472 atoms 101.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15283.0704123 -15385.5271408 -15385.5412511 Force two-norm initial, final = 94.489 0.538227 Force max component initial, final = 13.0777 0.0614892 Final line search alpha, max atom move = 1 0.0614892 Iterations, force evaluations = 58 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81133 | 0.81133 | 0.81133 | 0.0 | 96.46 Neigh | 0.014206 | 0.014206 | 0.014206 | 0.0 | 1.69 Comm | 0.0073333 | 0.0073333 | 0.0073333 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008233 | | | 0.98 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9853 ave 9853 max 9853 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: 458736 ave 458736 max 458736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 458736 Ave neighs/atom = 132.124 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 : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.561 | 6.561 | 6.561 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -15385.541 0 -15385.541 -5280.9901 38208.623 60 0 -15385.688 0 -15385.688 -901.07071 38114.632 Loop time of 0.0234869 on 1 procs for 2 steps with 3472 atoms 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15385.5412511 -15385.6773075 -15385.6879091 Force two-norm initial, final = 168.304 10.671 Force max component initial, final = 129.938 9.7859 Final line search alpha, max atom move = 2.50014e-05 0.000244661 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022587 | 0.022587 | 0.022587 | 0.0 | 96.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007148 | | | 3.04 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9848 ave 9848 max 9848 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: 458800 ave 458800 max 458800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 458800 Ave neighs/atom = 132.143 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 31 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 6.699 | 6.699 | 6.699 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15385.688 0 -15385.688 -901.07071 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3472 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9848 ave 9848 max 9848 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: 458912 ave 458912 max 458912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 458912 Ave neighs/atom = 132.175 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) = 6.699 | 6.699 | 6.699 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 -15385.688 -15385.688 42.470706 104.18952 8.6134713 -901.07071 -901.07071 -177.0435 -2937.1095 410.9409 2.2538469 1639.7958 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3472 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9848 ave 9848 max 9848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 229456 ave 229456 max 229456 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 458912 ave 458912 max 458912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 458912 Ave neighs/atom = 132.175 Neighbor list builds = 0 Dangerous builds = 0 3472 -15385.6879090948 eV 2.2538469045625 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01