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 = 3.5673230 3.5673230 3.5673230 Created orthogonal box = (0.0000000 -53.868963 0.0000000) to (38.088587 53.868963 5.0449566) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0139874 5.1975382 5.0449566 Created 916 atoms create_atoms CPU = 0.001 seconds 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0139874 5.1975382 5.0449566 Created 916 atoms create_atoms CPU = 0.001 seconds 916 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 14 39 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 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 1800 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 14 39 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.758 | 4.758 | 4.758 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7558.5813 0 -7558.5813 -8156.1396 87 0 -7595.5009 0 -7595.5009 13112.875 Loop time of 3.9844 on 1 procs for 87 steps with 1800 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 = -7558.58133911557 -7595.49401787834 -7595.50088732158 Force two-norm initial, final = 23.098810 0.53511675 Force max component initial, final = 4.1963620 0.10445031 Final line search alpha, max atom move = 0.80222960 0.083793131 Iterations, force evaluations = 87 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9716 | 3.9716 | 3.9716 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060804 | 0.0060804 | 0.0060804 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006692 | | | 0.17 Nlocal: 1800.00 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5868.00 ave 5868 max 5868 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: 96760.0 ave 96760 max 96760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96760 Ave neighs/atom = 53.755556 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 : 87 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.139 | 5.139 | 5.139 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87 0 -7595.5009 0 -7595.5009 13112.875 20702.41 91 0 -7595.809 0 -7595.809 3309.6169 20758.821 Loop time of 0.138171 on 1 procs for 4 steps with 1800 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 = -7595.50088732159 -7595.80147273554 -7595.80903405459 Force two-norm initial, final = 214.31125 7.2499383 Force max component initial, final = 195.77775 5.7599584 Final line search alpha, max atom move = 6.2220345e-05 0.00035838660 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13715 | 0.13715 | 0.13715 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001869 | 0.0001869 | 0.0001869 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008358 | | | 0.60 Nlocal: 1800.00 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5874.00 ave 5874 max 5874 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: 101968.0 ave 101968 max 101968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101968 Ave neighs/atom = 56.648889 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 14 39 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 5.277 | 5.277 | 5.277 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7595.809 0 -7595.809 3309.6169 Loop time of 2.00002e-06 on 1 procs for 0 steps with 1800 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 1800.00 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5874.00 ave 5874 max 5874 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: 101136.0 ave 101136 max 101136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101136 Ave neighs/atom = 56.186667 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) = 5.277 | 5.277 | 5.277 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 -7595.809 -7595.809 38.22598 107.73793 5.0405211 3309.6169 3309.6169 -334.34863 10707.365 -444.1657 2.3700256 628.27932 Loop time of 2.20002e-06 on 1 procs for 0 steps with 1800 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: 1800.00 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5874.00 ave 5874 max 5874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50568.0 ave 50568 max 50568 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 101136.0 ave 101136 max 101136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101136 Ave neighs/atom = 56.186667 Neighbor list builds = 0 Dangerous builds = 0 1800 -7595.80903405459 eV 2.37002564539158 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04