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 = 3.1465590 3.1465590 3.1465590 Created orthogonal box = (0.0000000 -34.038386 0.0000000) to (11.345080 34.038386 3.1465590) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.3634922 4.3634922 3.1465590 Created 79 atoms create_atoms CPU = 0.000 seconds 79 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.3634922 4.3634922 3.1465590 Created 79 atoms create_atoms CPU = 0.000 seconds 79 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 4 21 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 154 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 4 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.391 | 4.391 | 4.391 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1013.2059 0 -1013.2059 49620.437 51 0 -1040.9805 0 -1040.9805 -22252.228 Loop time of 0.265537 on 1 procs for 51 steps with 154 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 = -1013.20589218666 -1040.97963691771 -1040.98051585069 Force two-norm initial, final = 139.61205 0.18407931 Force max component initial, final = 62.479162 0.060964417 Final line search alpha, max atom move = 1.0000000 0.060964417 Iterations, force evaluations = 51 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26342 | 0.26342 | 0.26342 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014204 | 0.0014204 | 0.0014204 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007 | | | 0.26 Nlocal: 154.000 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2114.00 ave 2114 max 2114 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: 9992.00 ave 9992 max 9992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9992 Ave neighs/atom = 64.883117 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.391 | 4.391 | 4.391 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -1040.9805 0 -1040.9805 -22252.228 2430.202 56 0 -1041.0932 0 -1041.0932 -4182.6997 2413.0695 Loop time of 0.0201069 on 1 procs for 5 steps with 154 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 = -1040.98051585069 -1041.09314622663 -1041.09321048001 Force two-norm initial, final = 44.832221 0.25953672 Force max component initial, final = 32.190657 0.073697706 Final line search alpha, max atom move = 0.0021296102 0.00015694738 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019747 | 0.019747 | 0.019747 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.8699e-05 | 8.8699e-05 | 8.8699e-05 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002708 | | | 1.35 Nlocal: 154.000 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2014.00 ave 2014 max 2014 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: 10286.0 ave 10286 max 10286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10286 Ave neighs/atom = 66.792208 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 4 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.529 | 4.529 | 4.529 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1041.0932 0 -1041.0932 -4182.6997 Loop time of 2.0999e-06 on 1 procs for 0 steps with 154 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: 154.000 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2068.00 ave 2068 max 2068 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: 10342.0 ave 10342 max 10342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10342 Ave neighs/atom = 67.155844 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) = 4.529 | 4.529 | 4.529 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 -1041.0932 -1041.0932 11.30182 68.076771 3.1363354 -4182.6997 -4182.6997 36.539904 -12535.866 -48.773185 2.5034973 107.62655 Loop time of 2.20002e-06 on 1 procs for 0 steps with 154 atoms 181.8% 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 | | 2.2e-06 | | |100.00 Nlocal: 154.000 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2068.00 ave 2068 max 2068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5171.00 ave 5171 max 5171 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10342.0 ave 10342 max 10342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10342 Ave neighs/atom = 67.155844 Neighbor list builds = 0 Dangerous builds = 0 154 -1041.09321048001 eV 2.50349731351623 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00