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 = 2.8636573 2.8636573 2.8636573 Created orthogonal box = (0.0000000 -34.366751 0.0000000) to (12.149469 34.366751 4.0498230) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0498230 4.7727622 4.0498230 Created 146 atoms create_atoms CPU = 0.000 seconds 146 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0498230 4.7727622 4.0498230 Created 146 atoms create_atoms CPU = 0.000 seconds 146 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 ghost atom cutoff = 6 binsize = 3, bins = 5 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 286 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 ghost atom cutoff = 6 binsize = 3, bins = 5 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.418 | 4.418 | 4.418 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1190.7771 0 -1190.7771 25843.916 42 0 -1219.644 0 -1219.644 -2309.7859 Loop time of 0.304243 on 1 procs for 42 steps with 286 atoms 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1190.7771488444 -1219.64309724409 -1219.64398259697 Force two-norm initial, final = 84.089901 0.097340802 Force max component initial, final = 41.225399 0.019883843 Final line search alpha, max atom move = 1.0000000 0.019883843 Iterations, force evaluations = 42 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30239 | 0.30239 | 0.30239 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011332 | 0.0011332 | 0.0011332 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007177 | | | 0.24 Nlocal: 286.000 ave 286 max 286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2326.00 ave 2326 max 2326 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: 18492.0 ave 18492 max 18492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18492 Ave neighs/atom = 64.657343 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 : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.418 | 4.418 | 4.418 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -1219.644 0 -1219.644 -2309.7859 3381.9082 45 0 -1219.651 0 -1219.651 -72.369085 3377.468 Loop time of 0.0229483 on 1 procs for 3 steps with 286 atoms 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1219.64398259697 -1219.65101074048 -1219.65101809017 Force two-norm initial, final = 8.7385472 0.10325855 Force max component initial, final = 8.5303352 0.020694566 Final line search alpha, max atom move = 0.0039880394 8.2530745e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022591 | 0.022591 | 0.022591 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.25e-05 | 8.25e-05 | 8.25e-05 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000275 | | | 1.20 Nlocal: 286.000 ave 286 max 286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2398.00 ave 2398 max 2398 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: 18416.0 ave 18416 max 18416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18416 Ave neighs/atom = 64.391608 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 ghost atom cutoff = 6 binsize = 3, bins = 5 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.556 | 4.556 | 4.556 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1219.651 0 -1219.651 -72.369085 Loop time of 2.1e-06 on 1 procs for 0 steps with 286 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: 286.000 ave 286 max 286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2402.00 ave 2402 max 2402 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: 18416.0 ave 18416 max 18416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18416 Ave neighs/atom = 64.391608 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) = 4.556 | 4.556 | 4.556 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 -1219.651 -1219.651 12.128287 68.733503 4.0515694 -72.369085 -72.369085 9.7998092 -236.32607 9.4190106 2.263586 253.76582 Loop time of 2.1e-06 on 1 procs for 0 steps with 286 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: 286.000 ave 286 max 286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2402.00 ave 2402 max 2402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9208.00 ave 9208 max 9208 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18416.0 ave 18416 max 18416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18416 Ave neighs/atom = 64.391608 Neighbor list builds = 0 Dangerous builds = 0 286 -1219.65101809017 eV 2.26358602280117 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00