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 = 3.6133156 3.6133156 3.6133156 Created orthogonal box = (0.0000000 -37.554291 0.0000000) to (26.552339 37.554291 5.1100000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9005197 4.8676804 5.1100000 Created 438 atoms create_atoms CPU = 0.001 seconds 438 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9005197 4.8676804 5.1100000 Created 438 atoms create_atoms CPU = 0.000 seconds 438 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 = 8 23 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 856 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 = 8 23 2 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) = 4.957 | 4.957 | 4.957 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2980.4512 0 -2980.4512 12837.624 45 0 -3016.1964 0 -3016.1964 -5144.4176 Loop time of 1.62537 on 1 procs for 45 steps with 856 atoms 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2980.45117951573 -3016.19370045146 -3016.19644106116 Force two-norm initial, final = 40.500899 0.14375901 Force max component initial, final = 6.2593219 0.016560804 Final line search alpha, max atom move = 1.0000000 0.016560804 Iterations, force evaluations = 45 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6128 | 1.6128 | 1.6128 | 0.0 | 99.22 Neigh | 0.0032169 | 0.0032169 | 0.0032169 | 0.0 | 0.20 Comm | 0.0028128 | 0.0028128 | 0.0028128 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006591 | | | 0.41 Nlocal: 856.000 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4850.00 ave 4850 max 4850 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: 108048.0 ave 108048 max 108048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108048 Ave neighs/atom = 126.22430 Neighbor list builds = 1 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 : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.957 | 4.957 | 4.957 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -3016.1964 0 -3016.1964 -5144.4176 10190.916 48 0 -3016.2363 0 -3016.2363 -1658.9643 10165.383 Loop time of 0.0803365 on 1 procs for 3 steps with 856 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 = -3016.19644106115 -3016.23552814173 -3016.23628475286 Force two-norm initial, final = 37.067083 0.52187736 Force max component initial, final = 33.861199 0.43654527 Final line search alpha, max atom move = 0.00025776056 0.00011252415 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079688 | 0.079688 | 0.079688 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001487 | 0.0001487 | 0.0001487 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004995 | | | 0.62 Nlocal: 856.000 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4844.00 ave 4844 max 4844 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: 108216.0 ave 108216 max 108216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108216 Ave neighs/atom = 126.42056 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 = 8 23 2 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) = 5.095 | 5.095 | 5.095 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3016.2363 0 -3016.2363 -1658.9643 Loop time of 2.40002e-06 on 1 procs for 0 steps with 856 atoms 125.0% 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 | | 2.4e-06 | | |100.00 Nlocal: 856.000 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4852.00 ave 4852 max 4852 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: 108888.0 ave 108888 max 108888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108888 Ave neighs/atom = 127.20561 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) = 5.095 | 5.095 | 5.095 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 -3016.2363 -3016.2363 26.543133 75.108582 5.0989644 -1658.9643 -1658.9643 -36.860141 -4871.377 -68.655763 2.3927166 482.00261 Loop time of 2.60002e-06 on 1 procs for 0 steps with 856 atoms 192.3% 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 | | 2.6e-06 | | |100.00 Nlocal: 856.000 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4852.00 ave 4852 max 4852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54444.0 ave 54444 max 54444 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 108888.0 ave 108888 max 108888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108888 Ave neighs/atom = 127.20561 Neighbor list builds = 0 Dangerous builds = 0 856 -3016.23628475286 eV 2.39271659003295 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01