LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.39012 3.39012 3.39012 Created orthogonal box = (0 -39.5386 0) to (19.7676 39.5386 3.39012) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6512 4.6512 3.39012 Created 138 atoms create_atoms CPU = 0.000128984 secs 138 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6512 4.6512 3.39012 Created 138 atoms create_atoms CPU = 3.40939e-05 secs 138 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 2 8 1 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 270 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 2 8 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 10.09 | 10.09 | 10.09 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5362.7134 0 -5362.7134 5351997.5 101 0 -9619.6559 0 -9619.6559 -106924.35 Loop time of 0.545304 on 1 procs for 101 steps with 270 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5362.71341308 -9619.64764576 -9619.65588114 Force two-norm initial, final = 24402.7 1.36728 Force max component initial, final = 8268.42 0.287059 Final line search alpha, max atom move = 0.121318 0.0348253 Iterations, force evaluations = 101 190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51436 | 0.51436 | 0.51436 | 0.0 | 94.33 Neigh | 0.010662 | 0.010662 | 0.010662 | 0.0 | 1.96 Comm | 0.017239 | 0.017239 | 0.017239 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003039 | | | 0.56 Nlocal: 270 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16349 ave 16349 max 16349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 499524 ave 499524 max 499524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499524 Ave neighs/atom = 1850.09 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.47 | 10.47 | 10.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101 0 -9619.6559 0 -9619.6559 -106924.35 5299.3192 225 0 -9710.471 0 -9710.471 639938.25 5111.1222 Loop time of 0.423729 on 1 procs for 124 steps with 270 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 = -9619.65588114 -9710.46547391 -9710.47102927 Force two-norm initial, final = 2088.85 39.4843 Force max component initial, final = 2088.59 28.162 Final line search alpha, max atom move = 0.000252374 0.00710737 Iterations, force evaluations = 124 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3817 | 0.3817 | 0.3817 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012035 | 0.012035 | 0.012035 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02999 | | | 7.08 Nlocal: 270 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16358 ave 16358 max 16358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 499048 ave 499048 max 499048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499048 Ave neighs/atom = 1848.33 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 2 8 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 9.987 | 9.987 | 9.987 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9710.471 0 -9710.471 639938.25 Loop time of 9.53674e-07 on 1 procs for 0 steps with 270 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 270 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17091 ave 17091 max 17091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517456 ave 517456 max 517456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517456 Ave neighs/atom = 1916.5 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) = 9.987 | 9.987 | 9.987 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 -9710.471 -9710.471 20.393334 79.077209 3.1693973 639938.25 639938.25 8240.5609 1903321 8253.161 2.8120842 856.06553 Loop time of 1.90735e-06 on 1 procs for 0 steps with 270 atoms 0.0% 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 | | 1.907e-06 | | |100.00 Nlocal: 270 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17091 ave 17091 max 17091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258728 ave 258728 max 258728 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517456 ave 517456 max 517456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517456 Ave neighs/atom = 1916.5 Neighbor list builds = 0 Dangerous builds = 0 270 -9710.47102926503 eV 2.81208419046102 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01