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 = 3.6239511 3.6239511 3.6239511 Created orthogonal box = (0.0000000 -65.234744 0.0000000) to (46.125367 65.234744 5.1250408) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2639387 6.0399185 5.1250408 Created 1298 atoms create_atoms CPU = 0.001 seconds 1298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2639387 6.0399185 5.1250408 Created 1298 atoms create_atoms CPU = 0.001 seconds 1298 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 38 atoms, new total = 2558 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) = 6.120 | 6.120 | 6.120 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10653.888 0 -10653.888 -5773.3072 683 0 -10853.186 0 -10853.186 -27788.982 Loop time of 107.977 on 1 procs for 683 steps with 2558 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 = -10653.8876624082 -10853.1748692537 -10853.1856531178 Force two-norm initial, final = 11.520594 0.33308676 Force max component initial, final = 2.2867437 0.048682257 Final line search alpha, max atom move = 0.91955059 0.044765799 Iterations, force evaluations = 683 1173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.59 | 107.59 | 107.59 | 0.0 | 99.64 Neigh | 0.22431 | 0.22431 | 0.22431 | 0.0 | 0.21 Comm | 0.092194 | 0.092194 | 0.092194 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06822 | | | 0.06 Nlocal: 2558.00 ave 2558 max 2558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11233.0 ave 11233 max 11233 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: 305592.0 ave 305592 max 305592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305592 Ave neighs/atom = 119.46521 Neighbor list builds = 25 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 : 683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.124 | 6.124 | 6.124 Mbytes Step Temp E_pair E_mol TotEng Press Volume 683 0 -10853.186 0 -10853.186 -27788.982 30842.255 711 0 -10873.092 0 -10873.092 7438.307 30145.664 Loop time of 3.06873 on 1 procs for 28 steps with 2558 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10853.1856531178 -10873.0901962041 -10873.0915208242 Force two-norm initial, final = 1467.3480 2.8574750 Force max component initial, final = 1452.7221 2.3627185 Final line search alpha, max atom move = 0.00010017226 0.00023667886 Iterations, force evaluations = 28 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0591 | 3.0591 | 3.0591 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019413 | 0.0019413 | 0.0019413 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007724 | | | 0.25 Nlocal: 2558.00 ave 2558 max 2558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11225.0 ave 11225 max 11225 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: 305460.0 ave 305460 max 305460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305460 Ave neighs/atom = 119.41360 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) = 6.263 | 6.263 | 6.263 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10873.092 0 -10873.092 7438.307 Loop time of 2.00002e-06 on 1 procs for 0 steps with 2558 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 2558.00 ave 2558 max 2558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11509.0 ave 11509 max 11509 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: 310988.0 ave 310988 max 310988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310988 Ave neighs/atom = 121.57467 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) = 6.263 | 6.263 | 6.263 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 -10873.092 -10873.092 46.337786 130.46949 4.9863253 7438.307 7438.307 -57.855031 22494.951 -122.17456 2.2874154 10512.326 Loop time of 2.80002e-06 on 1 procs for 0 steps with 2558 atoms 178.6% 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 | | 2.8e-06 | | |100.00 Nlocal: 2558.00 ave 2558 max 2558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11509.0 ave 11509 max 11509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155494.0 ave 155494 max 155494 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310988.0 ave 310988 max 310988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310988 Ave neighs/atom = 121.57467 Neighbor list builds = 0 Dangerous builds = 0 2558 -10873.0915208242 eV 2.28741544832184 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:51