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 = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -65.8549 0) to (46.5639 65.8549 5.17376) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.32349 6.09734 5.17376 Created 1299 atoms create_atoms CPU = 0.000889063 secs 1299 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.32349 6.09734 5.17376 Created 1299 atoms create_atoms CPU = 0.000888109 secs 1299 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 13 37 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 31 atoms, new total = 2567 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 13 37 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.13 | 6.13 | 6.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9933.2052 0 -9933.2052 -1760.3189 1499 0 -10129.24 0 -10129.24 -75593.154 Loop time of 23.2024 on 1 procs for 1499 steps with 2567 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9933.20516405 -10129.2300546 -10129.2399095 Force two-norm initial, final = 21.8607 0.312092 Force max component initial, final = 5.46861 0.0331813 Final line search alpha, max atom move = 1 0.0331813 Iterations, force evaluations = 1499 2939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.599 | 22.599 | 22.599 | 0.0 | 97.40 Neigh | 0.21529 | 0.21529 | 0.21529 | 0.0 | 0.93 Comm | 0.23168 | 0.23168 | 0.23168 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1566 | | | 0.67 Nlocal: 2567 ave 2567 max 2567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11705 ave 11705 max 11705 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: 345744 ave 345744 max 345744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345744 Ave neighs/atom = 134.688 Neighbor list builds = 23 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 : 1499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.135 | 6.135 | 6.135 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1499 0 -10129.24 0 -10129.24 -75593.154 31730.285 1537 0 -10174.571 0 -10174.571 -9407.5052 30218.964 Loop time of 0.365053 on 1 procs for 38 steps with 2567 atoms 101.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10129.2399095 -10174.5686455 -10174.5709728 Force two-norm initial, final = 2212.87 6.44935 Force max component initial, final = 1824.85 4.46505 Final line search alpha, max atom move = 7.69545e-05 0.000343606 Iterations, force evaluations = 38 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35022 | 0.35022 | 0.35022 | 0.0 | 95.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030477 | 0.0030477 | 0.0030477 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01178 | | | 3.23 Nlocal: 2567 ave 2567 max 2567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11710 ave 11710 max 11710 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: 345750 ave 345750 max 345750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345750 Ave neighs/atom = 134.69 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 13 37 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.275 | 6.275 | 6.275 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10174.571 0 -10174.571 -9407.5052 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2567 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: 2567 ave 2567 max 2567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12021 ave 12021 max 12021 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: 356088 ave 356088 max 356088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 356088 Ave neighs/atom = 138.718 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) = 6.275 | 6.275 | 6.275 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 -10174.571 -10174.571 46.053553 131.70985 4.9819365 -9407.5052 -9407.5052 -124.39029 -27870.17 -227.95487 2.2456158 6763.4137 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2567 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 | | 2.146e-06 | | |100.00 Nlocal: 2567 ave 2567 max 2567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12021 ave 12021 max 12021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 178044 ave 178044 max 178044 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 356088 ave 356088 max 356088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 356088 Ave neighs/atom = 138.718 Neighbor list builds = 0 Dangerous builds = 0 2567 -10174.5709728261 eV 2.24561577813061 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:23