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 = 2.8509979 2.8509979 2.8509979 Created orthogonal box = (0.0000000 -33.005537 0.0000000) to (23.336423 33.005537 4.0319198) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5279627 4.9257741 4.0319198 Created 270 atoms create_atoms CPU = 0.001 seconds 270 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5279627 4.9257741 4.0319198 Created 270 atoms create_atoms CPU = 0.000 seconds 270 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 = 8 21 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 532 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 = 8 21 2 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) = 4.476 | 4.476 | 4.476 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2142.5939 0 -2142.5939 92247.496 62 0 -2260.0489 0 -2260.0489 -555.23042 Loop time of 1.0021 on 1 procs for 62 steps with 532 atoms 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2142.59390230407 -2260.04705890479 -2260.04887112028 Force two-norm initial, final = 271.69937 0.16658368 Force max component initial, final = 68.166262 0.043888183 Final line search alpha, max atom move = 1.0000000 0.043888183 Iterations, force evaluations = 62 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99569 | 0.99569 | 0.99569 | 0.0 | 99.36 Neigh | 0.0017648 | 0.0017648 | 0.0017648 | 0.0 | 0.18 Comm | 0.00268 | 0.00268 | 0.00268 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001969 | | | 0.20 Nlocal: 532.000 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424.00 ave 3424 max 3424 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: 57972.0 ave 57972 max 57972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57972 Ave neighs/atom = 108.96992 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 : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.476 | 4.476 | 4.476 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62 0 -2260.0489 0 -2260.0489 -555.23042 6211.0208 63 0 -2260.0505 0 -2260.0505 -1643.2752 6215.0092 Loop time of 0.0237572 on 1 procs for 1 steps with 532 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 = -2260.04887112028 -2260.04887112028 -2260.05054227145 Force two-norm initial, final = 7.3951003 0.18809580 Force max component initial, final = 5.2351082 0.075402571 Final line search alpha, max atom move = 0.00019101802 1.4403250e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02349 | 0.02349 | 0.02349 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.47e-05 | 6.47e-05 | 6.47e-05 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002028 | | | 0.85 Nlocal: 532.000 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424.00 ave 3424 max 3424 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: 58188.0 ave 58188 max 58188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58188 Ave neighs/atom = 109.37594 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 = 8 21 2 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) = 4.614 | 4.614 | 4.614 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2260.0505 0 -2260.0505 -1643.2752 Loop time of 2.30002e-06 on 1 procs for 0 steps with 532 atoms 130.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 532.000 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424.00 ave 3424 max 3424 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: 58188.0 ave 58188 max 58188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58188 Ave neighs/atom = 109.37594 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) = 4.614 | 4.614 | 4.614 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 -2260.0505 -2260.0505 23.343904 66.011075 4.033216 -1643.2752 -1643.2752 7.1513211 -4917.5325 -19.44439 2.2885953 433.00846 Loop time of 2.2999e-06 on 1 procs for 0 steps with 532 atoms 173.9% 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 | | 2.3e-06 | | |100.00 Nlocal: 532.000 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424.00 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29094.0 ave 29094 max 29094 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 58188.0 ave 58188 max 58188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58188 Ave neighs/atom = 109.37594 Neighbor list builds = 0 Dangerous builds = 0 532 -2260.05054227145 eV 2.28859529343205 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01