LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.03204 4.03204 4.03204 Created orthogonal box = (0 -75.0043 0) to (75.0002 75.0043 4.03204) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.63586 5.63586 4.03204 Created 1386 atoms create_atoms CPU = 0.000527143 secs 1386 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.63586 5.63586 4.03204 Created 1386 atoms create_atoms CPU = 0.000418186 secs 1386 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 18 35 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 8.68 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 34 atoms, new total = 2738 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 18 35 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.68 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) = 10.47 | 10.47 | 10.47 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9152.4873 0 -9152.4873 104.18514 335 0 -9179.2052 0 -9179.2052 -4967.7645 Loop time of 6.59479 on 1 procs for 335 steps with 2738 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9152.48734968 -9179.20520932 -9179.20520932 Force two-norm initial, final = 27.6692 7.06589e-06 Force max component initial, final = 4.99091 1.77214e-06 Final line search alpha, max atom move = 1 1.77214e-06 Iterations, force evaluations = 335 663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4895 | 6.4895 | 6.4895 | 0.0 | 98.40 Neigh | 0.011264 | 0.011264 | 0.011264 | 0.0 | 0.17 Comm | 0.057855 | 0.057855 | 0.057855 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03621 | | | 0.55 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16060 ave 16060 max 16060 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: 474676 ave 474676 max 474676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474676 Ave neighs/atom = 173.366 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 : 335 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 335 0 -9179.2052 0 -9179.2052 -4967.7645 45363.166 1335 0 -9179.5276 0 -9179.5276 -1104.9545 45148.262 Loop time of 21.2926 on 1 procs for 1000 steps with 2738 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -9179.20520932 -9179.52761028 -9179.52761028 Force two-norm initial, final = 179.276 0.00272818 Force max component initial, final = 145.918 0.0015424 Final line search alpha, max atom move = 0.22367 0.000344987 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.523 | 20.523 | 20.523 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1699 | 0.1699 | 0.1699 | 0.0 | 0.80 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5994 | | | 2.82 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16042 ave 16042 max 16042 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: 475808 ave 475808 max 475808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475808 Ave neighs/atom = 173.779 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 18 35 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.68 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) = 9.98 | 9.98 | 9.98 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9179.5276 0 -9179.5276 -1104.9545 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2738 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: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16057 ave 16057 max 16057 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: 476120 ave 476120 max 476120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476120 Ave neighs/atom = 173.893 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.98 | 9.98 | 9.98 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 -9179.5276 -9179.5276 74.744434 150.00856 4.0266711 -1104.9545 -1104.9545 0.054548358 -3314.9443 0.026123628 2.5068871 1091.4133 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2738 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 | | 2.146e-06 | | |100.00 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16057 ave 16057 max 16057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 238060 ave 238060 max 238060 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476120 ave 476120 max 476120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476120 Ave neighs/atom = 173.893 Neighbor list builds = 0 Dangerous builds = 0 2738 -9179.52761028067 eV 2.50688710575155 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:28