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 -43.941696 0.0000000) to (35.875285 43.941696 8.8768310) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1250408 5.0812736 5.9178874 Created 1183 atoms create_atoms CPU = 0.001 seconds 1183 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1250408 5.0812736 5.9178874 Created 1183 atoms create_atoms CPU = 0.001 seconds 1183 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 = 11 26 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 47 atoms, new total = 2319 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 = 11 26 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) = 5.959 | 5.959 | 5.959 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9614.3007 0 -9614.3007 -3073.9273 550 0 -9743.4006 0 -9743.4006 -18617.499 Loop time of 100.017 on 1 procs for 550 steps with 2319 atoms 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9614.30073538183 -9743.39120125884 -9743.40060601681 Force two-norm initial, final = 36.855193 0.34166813 Force max component initial, final = 7.0625812 0.11343290 Final line search alpha, max atom move = 1.0000000 0.11343290 Iterations, force evaluations = 550 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.754 | 99.754 | 99.754 | 0.0 | 99.74 Neigh | 0.11821 | 0.11821 | 0.11821 | 0.0 | 0.12 Comm | 0.071425 | 0.071425 | 0.071425 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07394 | | | 0.07 Nlocal: 2319.00 ave 2319 max 2319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7302.00 ave 7302 max 7302 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: 284858.0 ave 284858 max 284858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284858 Ave neighs/atom = 122.83657 Neighbor list builds = 13 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 : 550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.959 | 5.959 | 5.959 Mbytes Step Temp E_pair E_mol TotEng Press Volume 550 0 -9743.4006 0 -9743.4006 -18617.499 27987.244 574 0 -9754.1217 0 -9754.1217 -9419.1091 27811.686 Loop time of 2.11876 on 1 procs for 24 steps with 2319 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9743.40060601686 -9754.12036346923 -9754.12166698565 Force two-norm initial, final = 741.99707 4.2094235 Force max component initial, final = 660.68729 1.6473142 Final line search alpha, max atom move = 0.00022813793 0.00037581484 Iterations, force evaluations = 24 25 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.112 | 2.112 | 2.112 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011454 | 0.0011454 | 0.0011454 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00557 | | | 0.26 Nlocal: 2319.00 ave 2319 max 2319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7283.00 ave 7283 max 7283 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: 284918.0 ave 284918 max 284918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284918 Ave neighs/atom = 122.86244 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 = 11 26 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) = 5.715 | 5.715 | 5.715 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9754.1217 0 -9754.1217 -9419.1091 Loop time of 2.20002e-06 on 1 procs for 0 steps with 2319 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: 2319.00 ave 2319 max 2319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7241.00 ave 7241 max 7241 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: 284634.0 ave 284634 max 284634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284634 Ave neighs/atom = 122.73997 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) = 5.715 | 5.715 | 5.715 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 -9754.1217 -9754.1217 35.044019 87.883392 9.030392 -9419.1091 -9419.1091 78.377072 -28239.164 -96.540183 2.267833 6919.0211 Loop time of 2.40002e-06 on 1 procs for 0 steps with 2319 atoms 208.3% 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 | | 2.4e-06 | | |100.00 Nlocal: 2319.00 ave 2319 max 2319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7241.00 ave 7241 max 7241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 142317.0 ave 142317 max 142317 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284634.0 ave 284634 max 284634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284634 Ave neighs/atom = 122.73997 Neighbor list builds = 0 Dangerous builds = 0 2319 -9754.12166698565 eV 2.26783304777817 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:42