LAMMPS (19 Mar 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 = 3.52 3.52 3.52 Created orthogonal box = (0 -55.4365 0) to (33.9457 55.4365 8.6222) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4751 5.36449 5.74814 Created 1492 atoms create_atoms CPU = 0.000810862 secs 1492 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4751 5.36449 5.74814 Created 1491 atoms create_atoms CPU = 0.00077796 secs 1491 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 = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 10 33 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 6.84 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 31 atoms, new total = 2952 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 10 33 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.84 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) = 6.088 | 6.088 | 6.088 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13052.194 0 -13052.194 2704.8099 61 0 -13102.901 0 -13102.901 -4952.3942 Loop time of 0.616557 on 1 procs for 61 steps with 2952 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 = -13052.1940617 -13102.8892615 -13102.901033 Force two-norm initial, final = 40.6201 0.370275 Force max component initial, final = 5.92627 0.0478246 Final line search alpha, max atom move = 1 0.0478246 Iterations, force evaluations = 61 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59764 | 0.59764 | 0.59764 | 0.0 | 96.93 Neigh | 0.0090249 | 0.0090249 | 0.0090249 | 0.0 | 1.46 Comm | 0.0049083 | 0.0049083 | 0.0049083 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004984 | | | 0.81 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9034 ave 9034 max 9034 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: 390912 ave 390912 max 390912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390912 Ave neighs/atom = 132.423 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.088 | 6.088 | 6.088 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -13102.901 0 -13102.901 -4952.3942 32451.031 63 0 -13103.01 0 -13103.01 -963.82158 32378.312 Loop time of 0.0208979 on 1 procs for 2 steps with 2952 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 = -13102.901033 -13103.0010912 -13103.0101876 Force two-norm initial, final = 133.183 8.19536 Force max component initial, final = 112.57 7.80632 Final line search alpha, max atom move = 2.815e-05 0.000219748 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020163 | 0.020163 | 0.020163 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005736 | | | 2.74 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9046 ave 9046 max 9046 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: 391368 ave 391368 max 391368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 391368 Ave neighs/atom = 132.577 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 = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 10 33 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.84 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) = 6.226 | 6.226 | 6.226 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13103.01 0 -13103.01 -963.82158 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 atoms 209.7% 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9046 ave 9046 max 9046 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: 391410 ave 391410 max 391410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 391410 Ave neighs/atom = 132.591 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) = 6.226 | 6.226 | 6.226 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 -13103.01 -13103.01 33.919343 110.87307 8.6095549 -963.82158 -963.82158 385.98088 -3155.608 -121.83764 2.2493195 908.51102 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 atoms 314.6% 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9046 ave 9046 max 9046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195705 ave 195705 max 195705 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 391410 ave 391410 max 391410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 391410 Ave neighs/atom = 132.591 Neighbor list builds = 0 Dangerous builds = 0 2952 -13103.0101876479 eV 2.24931945485812 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00