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 = 4.0446508 4.0446508 4.0446508 Created orthogonal box = (0.0000000 -47.172373 0.0000000) to (23.584164 47.172373 4.0446508) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5492151 5.5492151 4.0446508 Created 273 atoms create_atoms CPU = 0.000 seconds 273 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5492151 5.5492151 4.0446508 Created 273 atoms create_atoms CPU = 0.000 seconds 273 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 8 30 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 536 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 8 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.471 | 4.471 | 4.471 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1783.3925 0 -1783.3925 1159.5162 82 0 -1794.3732 0 -1794.3732 -6916.8299 Loop time of 1.43368 on 1 procs for 82 steps with 536 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1783.39251367599 -1794.37177173958 -1794.37323809743 Force two-norm initial, final = 18.122984 0.093284665 Force max component initial, final = 5.0236784 0.010590091 Final line search alpha, max atom move = 1.0000000 0.010590091 Iterations, force evaluations = 82 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4239 | 1.4239 | 1.4239 | 0.0 | 99.32 Neigh | 0.0037391 | 0.0037391 | 0.0037391 | 0.0 | 0.26 Comm | 0.0034571 | 0.0034571 | 0.0034571 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002559 | | | 0.18 Nlocal: 536.000 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3220.00 ave 3220 max 3220 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: 40748.0 ave 40748 max 40748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40748 Ave neighs/atom = 76.022388 Neighbor list builds = 3 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 : 82 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82 0 -1794.3732 0 -1794.3732 -6916.8299 8999.5176 87 0 -1794.5093 0 -1794.5093 -1083.293 8931.4312 Loop time of 0.0554754 on 1 procs for 5 steps with 536 atoms 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1794.37323809743 -1794.5087937255 -1794.50926197725 Force two-norm initial, final = 51.083955 1.2112858 Force max component initial, final = 37.909726 1.1349869 Final line search alpha, max atom move = 0.00053294548 0.00060488617 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054978 | 0.054978 | 0.054978 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001185 | 0.0001185 | 0.0001185 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003789 | | | 0.68 Nlocal: 536.000 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3220.00 ave 3220 max 3220 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: 40874.0 ave 40874 max 40874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40874 Ave neighs/atom = 76.257463 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 8 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.609 | 4.609 | 4.609 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1794.5093 0 -1794.5093 -1083.293 Loop time of 2.20002e-06 on 1 procs for 0 steps with 536 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: 536.000 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3220.00 ave 3220 max 3220 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: 40892.0 ave 40892 max 40892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40892 Ave neighs/atom = 76.291045 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) = 4.609 | 4.609 | 4.609 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 -1794.5093 -1794.5093 23.510164 94.344745 4.0266852 -1083.293 -1083.293 202.96229 -3524.8049 71.963738 2.5745677 381.55174 Loop time of 2.59996e-06 on 1 procs for 0 steps with 536 atoms 153.8% 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 | | 2.6e-06 | | |100.00 Nlocal: 536.000 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3220.00 ave 3220 max 3220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20446.0 ave 20446 max 20446 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40892.0 ave 40892 max 40892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40892 Ave neighs/atom = 76.291045 Neighbor list builds = 0 Dangerous builds = 0 536 -1794.50926197725 eV 2.57456773660431 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01