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 -58.266577 0.0000000) to (29.131482 58.266577 3.6133156) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9299431 4.9299431 3.6133156 Created 522 atoms create_atoms CPU = 0.001 seconds 522 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9299431 4.9299431 3.6133156 Created 522 atoms create_atoms CPU = 0.000 seconds 522 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 34 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 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1036 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.019 | 5.019 | 5.019 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3599.5825 0 -3599.5825 19668.863 43 0 -3654.2507 0 -3654.2507 268.52507 Loop time of 2.15093 on 1 procs for 43 steps with 1036 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3599.58250538605 -3654.24747518792 -3654.25070596651 Force two-norm initial, final = 53.303718 0.20990876 Force max component initial, final = 11.890186 0.051143745 Final line search alpha, max atom move = 1.0000000 0.051143745 Iterations, force evaluations = 43 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1417 | 2.1417 | 2.1417 | 0.0 | 99.57 Neigh | 0.0037259 | 0.0037259 | 0.0037259 | 0.0 | 0.17 Comm | 0.00333 | 0.00333 | 0.00333 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002133 | | | 0.10 Nlocal: 1036.00 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7554.00 ave 7554 max 7554 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: 137428.0 ave 137428 max 137428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137428 Ave neighs/atom = 132.65251 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.019 | 5.019 | 5.019 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -3654.2507 0 -3654.2507 268.52507 12266.424 45 0 -3654.2569 0 -3654.2569 320.5878 12265.947 Loop time of 0.135671 on 1 procs for 2 steps with 1036 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 = -3654.25070596651 -3654.25504691149 -3654.25690107886 Force two-norm initial, final = 9.2865278 0.21758135 Force max component initial, final = 8.6117239 0.053017380 Final line search alpha, max atom move = 0.00012043709 6.3852591e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13486 | 0.13486 | 0.13486 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002126 | 0.0002126 | 0.0002126 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005973 | | | 0.44 Nlocal: 1036.00 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7549.00 ave 7549 max 7549 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: 137388.0 ave 137388 max 137388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137388 Ave neighs/atom = 132.61390 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.157 | 5.157 | 5.157 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3654.2569 0 -3654.2569 320.5878 Loop time of 2.00002e-06 on 1 procs for 0 steps with 1036 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: 1036.00 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7554.00 ave 7554 max 7554 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: 137372.0 ave 137372 max 137372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137372 Ave neighs/atom = 132.59846 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) = 5.157 | 5.157 | 5.157 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 -3654.2569 -3654.2569 29.10138 116.53315 3.6169124 320.5878 320.5878 1.6634582 960.93365 -0.83369221 2.2875285 385.00647 Loop time of 2.70002e-06 on 1 procs for 0 steps with 1036 atoms 185.2% 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 | | 2.7e-06 | | |100.00 Nlocal: 1036.00 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7554.00 ave 7554 max 7554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68686.0 ave 68686 max 68686 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137372.0 ave 137372 max 137372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137372 Ave neighs/atom = 132.59846 Neighbor list builds = 0 Dangerous builds = 0 1036 -3654.25690107886 eV 2.287528502075 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02