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 = 3.5937292 3.5937292 3.5937292 Created orthogonal box = (0.0000000 -63.481507 0.0000000) to (36.648990 63.481507 6.2245215) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6383062 5.6967358 6.2245215 Created 1249 atoms create_atoms CPU = 0.007 seconds 1249 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6383062 5.6967358 6.2245215 Created 1249 atoms create_atoms CPU = 0.001 seconds 1249 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 = 11 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 21 atoms, new total = 2477 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 = 11 37 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) = 6.104 | 6.104 | 6.104 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10466.171 0 -10466.171 11574.674 48 0 -10551.455 0 -10551.455 -7772.5842 Loop time of 7.79403 on 1 procs for 48 steps with 2477 atoms 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10466.1714905792 -10551.4453285794 -10551.4550447329 Force two-norm initial, final = 138.98199 0.41117501 Force max component initial, final = 23.466472 0.10583863 Final line search alpha, max atom move = 1.0000000 0.10583863 Iterations, force evaluations = 48 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7734 | 7.7734 | 7.7734 | 0.0 | 99.74 Neigh | 0.010562 | 0.010562 | 0.010562 | 0.0 | 0.14 Comm | 0.0049463 | 0.0049463 | 0.0049463 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005101 | | | 0.07 Nlocal: 2477.00 ave 2477 max 2477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8845.00 ave 8845 max 8845 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: 328832.0 ave 328832 max 328832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328832 Ave neighs/atom = 132.75414 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 : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.104 | 6.104 | 6.104 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -10551.455 0 -10551.455 -7772.5842 28963.111 51 0 -10551.644 0 -10551.644 -2451.8262 28866.891 Loop time of 0.468672 on 1 procs for 3 steps with 2477 atoms 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10551.4550447329 -10551.6433850279 -10551.6435893375 Force two-norm initial, final = 158.37571 0.43455272 Force max component initial, final = 121.58295 0.10835676 Final line search alpha, max atom move = 0.00038218887 4.1412747e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4672 | 0.4672 | 0.4672 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003206 | 0.0003206 | 0.0003206 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001152 | | | 0.25 Nlocal: 2477.00 ave 2477 max 2477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8879.00 ave 8879 max 8879 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: 328934.0 ave 328934 max 328934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328934 Ave neighs/atom = 132.79532 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 = 11 37 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) = 6.242 | 6.242 | 6.242 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10551.644 0 -10551.644 -2451.8262 Loop time of 2.40002e-06 on 1 procs for 0 steps with 2477 atoms 125.0% 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 | | 2.4e-06 | | |100.00 Nlocal: 2477.00 ave 2477 max 2477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8882.00 ave 8882 max 8882 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: 329012.0 ave 329012 max 329012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 329012 Ave neighs/atom = 132.82681 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) = 6.242 | 6.242 | 6.242 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 -10551.644 -10551.644 36.597576 126.96301 6.212558 -2451.8262 -2451.8262 -3.9996968 -7351.9303 0.45129408 2.3063197 1115.7966 Loop time of 2.3999e-06 on 1 procs for 0 steps with 2477 atoms 250.0% 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 | | 2.4e-06 | | |100.00 Nlocal: 2477.00 ave 2477 max 2477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8882.00 ave 8882 max 8882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 164506.0 ave 164506 max 164506 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 329012.0 ave 329012 max 329012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 329012 Ave neighs/atom = 132.82681 Neighbor list builds = 0 Dangerous builds = 0 2477 -10551.6435893375 eV 2.3063196958541 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09