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 = 3.5213918 3.5213918 3.5213918 Created orthogonal box = (0.0000000 -60.995816 0.0000000) to (24.900000 60.995816 8.6256130) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9760000 5.2859989 5.7504087 Created 1206 atoms create_atoms CPU = 0.001 seconds 1206 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9760000 5.2859989 5.7504087 Created 1206 atoms create_atoms CPU = 0.001 seconds 1206 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 = 9 41 3 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 28 atoms, new total = 2384 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 = 9 41 3 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) = 5.186 | 5.186 | 5.186 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10541.471 0 -10541.471 3289.0469 28 0 -10576.469 0 -10576.469 -7131.297 Loop time of 2.85201 on 1 procs for 28 steps with 2384 atoms 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10541.4707373707 -10576.4581167139 -10576.468688702 Force two-norm initial, final = 41.097543 0.33541271 Force max component initial, final = 5.9433640 0.038278169 Final line search alpha, max atom move = 1.0000000 0.038278169 Iterations, force evaluations = 28 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8398 | 2.8398 | 2.8398 | 0.0 | 99.57 Neigh | 0.0070465 | 0.0070465 | 0.0070465 | 0.0 | 0.25 Comm | 0.0025312 | 0.0025312 | 0.0025312 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00262 | | | 0.09 Nlocal: 2384.00 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6979.00 ave 6979 max 6979 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: 185620.0 ave 185620 max 185620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185620 Ave neighs/atom = 77.860738 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 : 28 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.186 | 5.186 | 5.186 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28 0 -10576.469 0 -10576.469 -7131.297 26201.09 31 0 -10576.623 0 -10576.623 -2022.5803 26128.632 Loop time of 0.349076 on 1 procs for 3 steps with 2384 atoms 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10576.468688702 -10576.6213481491 -10576.6232775772 Force two-norm initial, final = 143.96429 0.34794007 Force max component initial, final = 124.14524 0.039770394 Final line search alpha, max atom move = 8.9233503e-05 3.5488516e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34774 | 0.34774 | 0.34774 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002502 | 0.0002502 | 0.0002502 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001088 | | | 0.31 Nlocal: 2384.00 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6977.00 ave 6977 max 6977 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: 185680.0 ave 185680 max 185680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185680 Ave neighs/atom = 77.885906 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 = 9 41 3 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) = 5.323 | 5.323 | 5.323 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10576.623 0 -10576.623 -2022.5803 Loop time of 2.7e-06 on 1 procs for 0 steps with 2384 atoms 148.1% 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: 2384.00 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982.00 ave 6982 max 6982 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: 185700.0 ave 185700 max 185700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185700 Ave neighs/atom = 77.894295 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) = 5.323 | 5.323 | 5.323 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 -10576.623 -10576.623 24.882996 121.99163 8.6076374 -2022.5803 -2022.5803 -0.73729894 -6067.5925 0.58894242 2.2940764 583.77087 Loop time of 2.19999e-06 on 1 procs for 0 steps with 2384 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 2384.00 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982.00 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92850.0 ave 92850 max 92850 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 185700.0 ave 185700 max 185700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185700 Ave neighs/atom = 77.894295 Neighbor list builds = 0 Dangerous builds = 0 2384 -10576.6232775772 eV 2.29407638734016 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03