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 -37.900387 0.0000000) to (46.413880 37.900387 8.8507796) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9072211 5.5122581 5.9005197 Created 1324 atoms create_atoms CPU = 0.001 seconds 1324 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9072211 5.5122581 5.9005197 Created 1324 atoms create_atoms CPU = 0.001 seconds 1324 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 14 23 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 56 atoms, new total = 2592 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 14 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 6.008 | 6.008 | 6.008 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9088.0388 0 -9088.0388 -2951.6803 41 0 -9125.6469 0 -9125.6469 -15976.983 Loop time of 3.20344 on 1 procs for 41 steps with 2592 atoms 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9088.03884325236 -9125.63848286752 -9125.64692011694 Force two-norm initial, final = 26.044290 0.24037253 Force max component initial, final = 3.4559493 0.020501603 Final line search alpha, max atom move = 1.0000000 0.020501603 Iterations, force evaluations = 41 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1957 | 3.1957 | 3.1957 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035222 | 0.0035222 | 0.0035222 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004216 | | | 0.13 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7544.00 ave 7544 max 7544 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: 336580.0 ave 336580 max 336580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336580 Ave neighs/atom = 129.85340 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 : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.009 | 6.009 | 6.009 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41 0 -9125.6469 0 -9125.6469 -15976.983 31138.884 48 0 -9126.7947 0 -9126.7947 -4502.7059 30877.507 Loop time of 0.526108 on 1 procs for 7 steps with 2592 atoms 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9125.64692011691 -9126.79298761334 -9126.79468088261 Force two-norm initial, final = 365.42647 0.37728850 Force max component initial, final = 296.20911 0.055033357 Final line search alpha, max atom move = 7.9377707e-05 4.3684217e-06 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52364 | 0.52364 | 0.52364 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004415 | 0.0004415 | 0.0004415 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002027 | | | 0.39 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7612.00 ave 7612 max 7612 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: 305526.0 ave 305526 max 305526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305526 Ave neighs/atom = 117.87269 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 14 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 6.146 | 6.146 | 6.146 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9126.7947 0 -9126.7947 -4502.7059 Loop time of 2.0999e-06 on 1 procs for 0 steps with 2592 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: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7612.00 ave 7612 max 7612 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: 315662.0 ave 315662 max 315662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315662 Ave neighs/atom = 121.78318 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) = 6.146 | 6.146 | 6.146 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 -9126.7947 -9126.7947 46.29372 75.800775 8.7992671 -4502.7059 -4502.7059 -2.848186 -13503.719 -1.5503502 2.3326617 1428.9724 Loop time of 2.30013e-06 on 1 procs for 0 steps with 2592 atoms 260.9% 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: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7612.00 ave 7612 max 7612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157831.0 ave 157831 max 157831 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315662.0 ave 315662 max 315662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315662 Ave neighs/atom = 121.78318 Neighbor list builds = 0 Dangerous builds = 0 2592 -9126.79468088261 eV 2.33266173775661 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04