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 = 3.6239511 3.6239511 3.6239511 Created orthogonal box = (0.0000000 -42.882792 0.0000000) to (52.516041 42.882792 8.8768310) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0018332 5.5130358 5.9178874 Created 1688 atoms create_atoms CPU = 0.021 seconds 1688 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0018332 5.5130358 5.9178874 Created 1688 atoms create_atoms CPU = 0.001 seconds 1688 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 = 16 25 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 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 3344 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 = 16 25 3 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) = 6.508 | 6.508 | 6.508 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13835.823 0 -13835.823 9136.474 862 0 -14127.258 0 -14127.258 -10817.163 Loop time of 228.894 on 1 procs for 862 steps with 3344 atoms 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13835.8232452949 -14127.2446982397 -14127.2583739191 Force two-norm initial, final = 80.578933 0.40950820 Force max component initial, final = 7.5645752 0.14216421 Final line search alpha, max atom move = 0.74013188 0.10522027 Iterations, force evaluations = 862 1611 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.2 | 228.2 | 228.2 | 0.0 | 99.70 Neigh | 0.41522 | 0.41522 | 0.41522 | 0.0 | 0.18 Comm | 0.1183 | 0.1183 | 0.1183 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1582 | | | 0.07 Nlocal: 3344.00 ave 3344 max 3344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9299.00 ave 9299 max 9299 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: 415232.0 ave 415232 max 415232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415232 Ave neighs/atom = 124.17225 Neighbor list builds = 28 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 : 862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.508 | 6.508 | 6.508 Mbytes Step Temp E_pair E_mol TotEng Press Volume 862 0 -14127.258 0 -14127.258 -10817.163 39981.858 905 0 -14191.87 0 -14191.87 -13681.351 39965.172 Loop time of 6.80753 on 1 procs for 43 steps with 3344 atoms 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14127.2583739192 -14191.86823437 -14191.8695484481 Force two-norm initial, final = 2257.9258 4.1240496 Force max component initial, final = 1601.4266 1.4405760 Final line search alpha, max atom move = 0.00015373197 0.00022146259 Iterations, force evaluations = 43 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7649 | 6.7649 | 6.7649 | 0.0 | 99.37 Neigh | 0.027105 | 0.027105 | 0.027105 | 0.0 | 0.40 Comm | 0.0027238 | 0.0027238 | 0.0027238 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01283 | | | 0.19 Nlocal: 3344.00 ave 3344 max 3344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9099.00 ave 9099 max 9099 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: 404066.0 ave 404066 max 404066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404066 Ave neighs/atom = 120.83313 Neighbor list builds = 2 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 = 15 25 3 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) = 6.643 | 6.643 | 6.643 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14191.87 0 -14191.87 -13681.351 Loop time of 2.10002e-06 on 1 procs for 0 steps with 3344 atoms 190.5% 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: 3344.00 ave 3344 max 3344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9084.00 ave 9084 max 9084 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: 404432.0 ave 404432 max 404432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404432 Ave neighs/atom = 120.94258 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) = 6.643 | 6.643 | 6.643 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 -14191.87 -14191.87 50.399151 85.765583 9.2458198 -13681.351 -13681.351 36.726331 -41020.628 -60.152312 2.2809425 5280.3218 Loop time of 2.70002e-06 on 1 procs for 0 steps with 3344 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: 3344.00 ave 3344 max 3344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9084.00 ave 9084 max 9084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202216.0 ave 202216 max 202216 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404432.0 ave 404432 max 404432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404432 Ave neighs/atom = 120.94258 Neighbor list builds = 0 Dangerous builds = 0 3344 -14191.8695484481 eV 2.28094245088044 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:03:56