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 = 3.5673230 3.5673230 3.5673230 Created orthogonal box = (0.0000000 -38.092154 0.0000000) to (21.990456 38.092154 6.1787847) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7869621 5.3457666 6.1787847 Created 458 atoms create_atoms CPU = 0.001 seconds 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7869621 5.3457666 6.1787847 Created 458 atoms create_atoms CPU = 0.000 seconds 458 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 8 28 3 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 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 898 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 8 28 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.522 | 4.522 | 4.522 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3742.2774 0 -3742.2774 -313.50063 71 0 -3786.3308 0 -3786.3308 31524.873 Loop time of 1.51573 on 1 procs for 71 steps with 898 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3742.27742994199 -3786.32901686448 -3786.33084734645 Force two-norm initial, final = 40.437210 0.18894857 Force max component initial, final = 15.409928 0.029376300 Final line search alpha, max atom move = 1.0000000 0.029376300 Iterations, force evaluations = 71 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5074 | 1.5074 | 1.5074 | 0.0 | 99.45 Neigh | 0.0025051 | 0.0025051 | 0.0025051 | 0.0 | 0.17 Comm | 0.0027602 | 0.0027602 | 0.0027602 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003047 | | | 0.20 Nlocal: 898.000 ave 898 max 898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3285.00 ave 3285 max 3285 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: 50152.0 ave 50152 max 50152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50152 Ave neighs/atom = 55.848552 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) = 4.523 | 4.523 | 4.523 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71 0 -3786.3308 0 -3786.3308 31524.873 10351.489 81 0 -3787.7847 0 -3787.7847 -1679.9958 10471.061 Loop time of 0.140538 on 1 procs for 10 steps with 898 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 = -3786.33084734644 -3787.78318696033 -3787.7846745748 Force two-norm initial, final = 339.68399 2.0038980 Force max component initial, final = 270.76985 0.52441681 Final line search alpha, max atom move = 0.00011066887 5.8036614e-05 Iterations, force evaluations = 10 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13924 | 0.13924 | 0.13924 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002391 | 0.0002391 | 0.0002391 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001055 | | | 0.75 Nlocal: 898.000 ave 898 max 898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3357.00 ave 3357 max 3357 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: 53336.0 ave 53336 max 53336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53336 Ave neighs/atom = 59.394209 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 8 28 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.660 | 4.660 | 4.660 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3787.7847 0 -3787.7847 -1679.9958 Loop time of 2.20002e-06 on 1 procs for 0 steps with 898 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: 898.000 ave 898 max 898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3299.00 ave 3299 max 3299 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: 51460.0 ave 51460 max 51460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51460 Ave neighs/atom = 57.305122 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) = 4.660 | 4.660 | 4.660 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 -3787.7847 -3787.7847 22.055846 76.184308 6.2316265 -1679.9958 -1679.9958 29.068538 -4988.1288 -80.927223 2.2677274 819.28771 Loop time of 2.90002e-06 on 1 procs for 0 steps with 898 atoms 172.4% 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 | | 2.9e-06 | | |100.00 Nlocal: 898.000 ave 898 max 898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3299.00 ave 3299 max 3299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25730.0 ave 25730 max 25730 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51460.0 ave 51460 max 51460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51460 Ave neighs/atom = 57.305122 Neighbor list builds = 0 Dangerous builds = 0 898 -3787.7846745748 eV 2.26772742465835 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01