LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.6150127 3.6150127 3.6150127 Created orthogonal box = (0.0000000 -65.073843 0.0000000) to (46.011599 65.073843 5.1123999) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2484888 6.0250211 5.1123999 Created 1299 atoms create_atoms CPU = 0.013 seconds 1299 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2484888 6.0250211 5.1123999 Created 1299 atoms create_atoms CPU = 0.005 seconds 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 ghost atom cutoff = 7 binsize = 3.5, bins = 14 38 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 2580 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 14 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 6.111 | 6.111 | 6.111 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9021.278 0 -9021.278 7724.1524 71 0 -9104.1723 0 -9104.1723 -2613.3519 Loop time of 11.5094 on 1 procs for 71 steps with 2580 atoms 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9021.27795902026 -9104.16446328078 -9104.17234010748 Force two-norm initial, final = 71.103394 0.29146310 Force max component initial, final = 17.514886 0.027078480 Final line search alpha, max atom move = 1.0000000 0.027078480 Iterations, force evaluations = 71 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.484 | 11.484 | 11.484 | 0.0 | 99.78 Neigh | 0.0092902 | 0.0092902 | 0.0092902 | 0.0 | 0.08 Comm | 0.0092989 | 0.0092989 | 0.0092989 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007115 | | | 0.06 Nlocal: 2580.00 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10447.0 ave 10447 max 10447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 342260.0 ave 342260 max 342260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342260 Ave neighs/atom = 132.65891 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 71 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.111 | 6.111 | 6.111 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71 0 -9104.1723 0 -9104.1723 -2613.3519 30614.601 73 0 -9104.1831 0 -9104.1831 -1768.3975 30596.175 Loop time of 0.501358 on 1 procs for 2 steps with 2580 atoms 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9104.17234010747 -9104.18146767307 -9104.18307844858 Force two-norm initial, final = 30.530873 0.29916316 Force max component initial, final = 29.753778 0.038473460 Final line search alpha, max atom move = 0.00011001667 4.2327218e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49999 | 0.49999 | 0.49999 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003158 | 0.0003158 | 0.0003158 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001054 | | | 0.21 Nlocal: 2580.00 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10447.0 ave 10447 max 10447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 342600.0 ave 342600 max 342600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342600 Ave neighs/atom = 132.79070 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 ghost atom cutoff = 7 binsize = 3.5, bins = 14 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 6.249 | 6.249 | 6.249 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9104.1831 0 -9104.1831 -1768.3975 Loop time of 2.1e-06 on 1 procs for 0 steps with 2580 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 2580.00 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10447.0 ave 10447 max 10447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 342600.0 ave 342600 max 342600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342600 Ave neighs/atom = 132.79070 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) = 6.249 | 6.249 | 6.249 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 -9104.1831 -9104.1831 46.018653 130.14769 5.1085399 -1768.3975 -1768.3975 -2.0149814 -5301.3575 -1.8199761 2.3609911 1144.2703 Loop time of 2.2e-06 on 1 procs for 0 steps with 2580 atoms 181.8% 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 | | 2.2e-06 | | |100.00 Nlocal: 2580.00 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10447.0 ave 10447 max 10447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171300.0 ave 171300 max 171300 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 342600.0 ave 342600 max 342600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342600 Ave neighs/atom = 132.79070 Neighbor list builds = 0 Dangerous builds = 0 2580 -9104.18307844858 eV 2.36099109206544 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12