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 = 3.6133157 3.6133157 3.6133157 Created orthogonal box = (0.0000000 -71.543614 0.0000000) to (43.809124 71.543614 8.8507797) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0663613 5.1100000 5.9005198 Created 2358 atoms create_atoms CPU = 0.002 seconds 2358 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0663613 5.1100000 5.9005198 Created 2358 atoms create_atoms CPU = 0.002 seconds 2358 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 14 45 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 4668 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 14 45 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 6.681 | 6.681 | 6.681 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16366.623 0 -16366.623 5325.7493 71 0 -16477.488 0 -16477.488 -4926.9869 Loop time of 7.41776 on 1 procs for 71 steps with 4668 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16366.6227694836 -16477.4740468303 -16477.4884213613 Force two-norm initial, final = 104.44631 0.41229693 Force max component initial, final = 11.579111 0.042574628 Final line search alpha, max atom move = 1.0000000 0.042574628 Iterations, force evaluations = 71 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3958 | 7.3958 | 7.3958 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096174 | 0.0096174 | 0.0096174 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01238 | | | 0.17 Nlocal: 4668.00 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11262.0 ave 11262 max 11262 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: 400416.0 ave 400416 max 400416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400416 Ave neighs/atom = 85.778920 Neighbor list builds = 0 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) = 10.19 | 10.19 | 10.19 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71 0 -16477.488 0 -16477.488 -4926.9869 55481.344 74 0 -16477.754 0 -16477.754 -559.24812 55307.991 Loop time of 0.339749 on 1 procs for 3 steps with 4668 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 = -16477.4884213614 -16477.7543174813 -16477.7543618165 Force two-norm initial, final = 240.16160 0.48915166 Force max component initial, final = 177.07950 0.18530803 Final line search alpha, max atom move = 0.00068784884 0.00012746391 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33758 | 0.33758 | 0.33758 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004113 | 0.0004113 | 0.0004113 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001756 | | | 0.52 Nlocal: 4668.00 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11862.0 ave 11862 max 11862 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: 401316.0 ave 401316 max 401316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401316 Ave neighs/atom = 85.971722 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 14 45 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 9.948 | 9.948 | 9.948 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16477.754 0 -16477.754 -559.24812 Loop time of 2.10002e-06 on 1 procs for 0 steps with 4668 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 4668.00 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11862.0 ave 11862 max 11862 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: 401328.0 ave 401328 max 401328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401328 Ave neighs/atom = 85.974293 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) = 9.948 | 9.948 | 9.948 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 -16477.754 -16477.754 43.741817 143.08723 8.8367017 -559.24812 -559.24812 5.3598046 -1685.1902 2.0860105 2.2594508 1836.5285 Loop time of 2.39999e-06 on 1 procs for 0 steps with 4668 atoms 166.7% 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 | | 2.4e-06 | | |100.00 Nlocal: 4668.00 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11862.0 ave 11862 max 11862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 200664.0 ave 200664 max 200664 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 401328.0 ave 401328 max 401328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401328 Ave neighs/atom = 85.974293 Neighbor list builds = 0 Dangerous builds = 0 4668 -16477.7543618165 eV 2.25945083262051 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08