LAMMPS (24 Jan 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 = 3.56184 3.56184 3.56184 Created orthogonal box = (0 -58.3133 0) to (41.2312 58.3133 5.0372) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.15392 5.65692 5.0372 Created 1078 atoms create_atoms CPU = 0.00243807 secs 1078 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.15392 5.65692 5.0372 Created 1078 atoms create_atoms CPU = 0.00218511 secs 1078 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 = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 10 28 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 8.5097 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 2142 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 10 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5097 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) = 6.487 | 6.487 | 6.487 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8283.1707 0 -8283.1707 18062.429 74 0 -8411.2321 0 -8411.2321 213.7396 Loop time of 1.92214 on 1 procs for 74 steps with 2142 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8283.17074759 -8411.22382842 -8411.23210627 Force two-norm initial, final = 108.905 0.415662 Force max component initial, final = 14.453 0.0384457 Final line search alpha, max atom move = 1 0.0384457 Iterations, force evaluations = 74 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8722 | 1.8722 | 1.8722 | 0.0 | 97.40 Neigh | 0.020516 | 0.020516 | 0.020516 | 0.0 | 1.07 Comm | 0.01888 | 0.01888 | 0.01888 | 0.0 | 0.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01051 | | | 0.55 Nlocal: 2142 ave 2142 max 2142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13473 ave 13473 max 13473 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: 479284 ave 479284 max 479284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 479284 Ave neighs/atom = 223.755 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 74 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.487 | 6.487 | 6.487 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74 0 -8411.2321 0 -8411.2321 213.7396 24222.179 77 0 -8411.3759 0 -8411.3759 -1185.2621 24240.802 Loop time of 0.061028 on 1 procs for 3 steps with 2142 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 = -8411.23210627 -8411.37446712 -8411.37593966 Force two-norm initial, final = 118.295 1.93666 Force max component initial, final = 108.746 1.80825 Final line search alpha, max atom move = 8.68582e-05 0.000157062 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058864 | 0.058864 | 0.058864 | 0.0 | 96.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001662 | | | 2.72 Nlocal: 2142 ave 2142 max 2142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13464 ave 13464 max 13464 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: 480076 ave 480076 max 480076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 480076 Ave neighs/atom = 224.125 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 = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 10 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5097 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) = 6.625 | 6.625 | 6.625 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8411.3759 0 -8411.3759 -1185.2621 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2142 atoms 251.7% 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 | | 1.192e-06 | | |100.00 Nlocal: 2142 ave 2142 max 2142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13464 ave 13464 max 13464 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: 479856 ave 479856 max 479856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 479856 Ave neighs/atom = 224.022 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) = 6.625 | 6.625 | 6.625 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 -8411.3759 -8411.3759 41.316409 116.62667 5.0306782 -1185.2621 -1185.2621 119.76186 -3711.1057 35.557492 2.3280533 1233.1384 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2142 atoms 157.3% 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: 2142 ave 2142 max 2142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13464 ave 13464 max 13464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 239928 ave 239928 max 239928 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 479856 ave 479856 max 479856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 479856 Ave neighs/atom = 224.022 Neighbor list builds = 0 Dangerous builds = 0 2142 -8411.37593965866 eV 2.32805328844884 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02