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 -36.960819 0.0000000) to (18.478597 36.960819 3.6239511) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.2642917 4.2642917 3.6239511 Created 210 atoms create_atoms CPU = 0.000 seconds 210 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.2642917 4.2642917 3.6239511 Created 210 atoms create_atoms CPU = 0.000 seconds 210 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 = 6 22 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 16 atoms, new total = 404 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 = 6 22 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) = 4.457 | 4.457 | 4.457 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1675.0528 0 -1675.0528 -13745.5 36 0 -1682.917 0 -1682.917 -38082.646 Loop time of 1.38708 on 1 procs for 36 steps with 404 atoms 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1675.05282090604 -1682.9156510724 -1682.9170388759 Force two-norm initial, final = 3.3637819 0.10609517 Force max component initial, final = 0.84892915 0.014254379 Final line search alpha, max atom move = 1.0000000 0.014254379 Iterations, force evaluations = 36 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3835 | 1.3835 | 1.3835 | 0.0 | 99.74 Neigh | 0.0011343 | 0.0011343 | 0.0011343 | 0.0 | 0.08 Comm | 0.0014773 | 0.0014773 | 0.0014773 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009656 | | | 0.07 Nlocal: 404.000 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400.00 ave 3400 max 3400 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: 52856.0 ave 52856 max 52856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52856 Ave neighs/atom = 130.83168 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 : 36 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.457 | 4.457 | 4.457 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36 0 -1682.917 0 -1682.917 -38082.646 4950.2018 232 0 -1691.6919 0 -1691.6919 16888.145 4766.352 Loop time of 4.44465 on 1 procs for 196 steps with 404 atoms 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1682.9170388759 -1691.69041098505 -1691.69192215839 Force two-norm initial, final = 145.96421 4.0977877 Force max component initial, final = 114.91453 2.8332322 Final line search alpha, max atom move = 0.00052311608 0.0014821093 Iterations, force evaluations = 196 214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4211 | 4.4211 | 4.4211 | 0.0 | 99.47 Neigh | 0.002801 | 0.002801 | 0.002801 | 0.0 | 0.06 Comm | 0.0045002 | 0.0045002 | 0.0045002 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01624 | | | 0.37 Nlocal: 404.000 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3578.00 ave 3578 max 3578 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: 51216.0 ave 51216 max 51216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51216 Ave neighs/atom = 126.77228 Neighbor list builds = 2 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 = 5 22 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) = 4.596 | 4.596 | 4.596 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1691.6919 0 -1691.6919 16888.145 Loop time of 2.20002e-06 on 1 procs for 0 steps with 404 atoms 136.4% 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: 404.000 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3588.00 ave 3588 max 3588 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: 50952.0 ave 50952 max 50952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50952 Ave neighs/atom = 126.11881 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) = 4.596 | 4.596 | 4.596 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 -1691.6919 -1691.6919 16.510038 73.921637 3.9054085 16888.145 16888.145 850.91363 49032.901 780.62141 2.2741769 260.24631 Loop time of 2.20002e-06 on 1 procs for 0 steps with 404 atoms 136.4% 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: 404.000 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3588.00 ave 3588 max 3588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25476.0 ave 25476 max 25476 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50952.0 ave 50952 max 50952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50952 Ave neighs/atom = 126.11881 Neighbor list builds = 0 Dangerous builds = 0 404 -1691.69192215839 eV 2.27417693894338 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06