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 = 4.04527 4.04527 4.04527 Created orthogonal box = (0 -49.0503 0) to (40.0461 49.0503 9.90885) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72088 5.67202 6.6059 Created 1183 atoms create_atoms CPU = 0.00037694 secs 1183 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72088 5.67202 6.6059 Created 1183 atoms create_atoms CPU = 0.000298977 secs 1183 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 9 21 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 9.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 47 atoms, new total = 2319 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 9 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.5 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) = 6.899 | 6.899 | 6.899 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7865.5416 0 -7865.5416 -2252.8703 39 0 -7881.6898 0 -7881.6898 -5221.3348 Loop time of 0.780417 on 1 procs for 39 steps with 2319 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 = -7865.54156034 -7881.68288643 -7881.68979999 Force two-norm initial, final = 14.028 0.165169 Force max component initial, final = 2.9096 0.0162315 Final line search alpha, max atom move = 1 0.0162315 Iterations, force evaluations = 39 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76153 | 0.76153 | 0.76153 | 0.0 | 97.58 Neigh | 0.010755 | 0.010755 | 0.010755 | 0.0 | 1.38 Comm | 0.004323 | 0.004323 | 0.004323 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003805 | | | 0.49 Nlocal: 2319 ave 2319 max 2319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9538 ave 9538 max 9538 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: 487258 ave 487258 max 487258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 487258 Ave neighs/atom = 210.116 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 : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.899 | 6.899 | 6.899 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -7881.6898 0 -7881.6898 -5221.3348 38927.439 43 0 -7882.048 0 -7882.048 -698.86545 38704.484 Loop time of 0.0716929 on 1 procs for 4 steps with 2319 atoms 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7881.68979999 -7882.04797902 -7882.0480061 Force two-norm initial, final = 175.155 0.226426 Force max component initial, final = 124.451 0.0799901 Final line search alpha, max atom move = 0.00159325 0.000127445 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070015 | 0.070015 | 0.070015 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001322 | | | 1.84 Nlocal: 2319 ave 2319 max 2319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9544 ave 9544 max 9544 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: 485736 ave 485736 max 485736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485736 Ave neighs/atom = 209.459 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 9 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.5 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) = 7.037 | 7.037 | 7.037 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7882.048 0 -7882.048 -698.86545 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2319 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: 2319 ave 2319 max 2319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9562 ave 9562 max 9562 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: 497506 ave 497506 max 497506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497506 Ave neighs/atom = 214.535 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) = 7.037 | 7.037 | 7.037 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 -7882.048 -7882.048 39.928351 98.100686 9.8811585 -698.86545 -698.86545 3.3014584 -2100.4673 0.56950666 2.5303331 1868.0633 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2319 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: 2319 ave 2319 max 2319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9562 ave 9562 max 9562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 248753 ave 248753 max 248753 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 497506 ave 497506 max 497506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497506 Ave neighs/atom = 214.535 Neighbor list builds = 0 Dangerous builds = 0 2319 -7882.04800609691 eV 2.53033311253854 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01