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 = 3.1674131 3.1674131 3.1674131 Created orthogonal box = (0.0000000 -54.864372 0.0000000) to (22.396993 54.864372 7.7585460) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3752783 4.7546377 5.1723640 Created 601 atoms create_atoms CPU = 0.001 seconds 601 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3752783 4.7546377 5.1723640 Created 601 atoms create_atoms CPU = 0.001 seconds 601 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 = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 6 28 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 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 1195 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 = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 6 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 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) = 5.088 | 5.088 | 5.088 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8038.6626 0 -8038.6626 9467.8811 53 0 -8102.0991 0 -8102.0991 -2040.3519 Loop time of 8.44291 on 1 procs for 53 steps with 1195 atoms 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8038.66256780433 -8102.09123542456 -8102.09907695946 Force two-norm initial, final = 60.105892 0.31880301 Force max component initial, final = 13.073444 0.042420992 Final line search alpha, max atom move = 1.0000000 0.042420992 Iterations, force evaluations = 53 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4315 | 8.4315 | 8.4315 | 0.0 | 99.86 Neigh | 0.0050315 | 0.0050315 | 0.0050315 | 0.0 | 0.06 Comm | 0.0034187 | 0.0034187 | 0.0034187 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003 | | | 0.04 Nlocal: 1195.00 ave 1195 max 1195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5829.00 ave 5829 max 5829 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: 161172.0 ave 161172 max 161172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161172 Ave neighs/atom = 134.87197 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 : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.088 | 5.088 | 5.088 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53 0 -8102.0991 0 -8102.0991 -2040.3519 19067.355 54 0 -8102.1039 0 -8102.1039 -755.6226 19057.055 Loop time of 0.199374 on 1 procs for 1 steps with 1195 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8102.09907695946 -8102.09907695946 -8102.10389288069 Force two-norm initial, final = 24.860179 2.0863985 Force max component initial, final = 19.912613 1.6052206 Final line search alpha, max atom move = 5.0219427e-05 8.0613260e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19893 | 0.19893 | 0.19893 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.97e-05 | 9.97e-05 | 9.97e-05 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003471 | | | 0.17 Nlocal: 1195.00 ave 1195 max 1195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5783.00 ave 5783 max 5783 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: 161178.0 ave 161178 max 161178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161178 Ave neighs/atom = 134.87699 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 = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 6 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 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) = 5.225 | 5.225 | 5.225 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8102.1039 0 -8102.1039 -755.6226 Loop time of 2.10002e-06 on 1 procs for 0 steps with 1195 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: 1195.00 ave 1195 max 1195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5784.00 ave 5784 max 5784 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: 161192.0 ave 161192 max 161192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161192 Ave neighs/atom = 134.88870 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) = 5.225 | 5.225 | 5.225 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 -8102.1039 -8102.1039 22.391818 109.72874 7.7561469 -755.6226 -755.6226 134.92392 -2293.0632 -108.7285 2.4028678 611.92874 Loop time of 2.20002e-06 on 1 procs for 0 steps with 1195 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: 1195.00 ave 1195 max 1195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5784.00 ave 5784 max 5784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80596.0 ave 80596 max 80596 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 161192.0 ave 161192 max 161192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161192 Ave neighs/atom = 134.88870 Neighbor list builds = 0 Dangerous builds = 0 1195 -8102.10389288069 eV 2.40286779747154 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09