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 -40.450552 0.0000000) to (20.223254 40.450552 4.0446508) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6625111 5.6625111 4.0446508 Created 201 atoms create_atoms CPU = 0.005 seconds 201 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6625111 5.6625111 4.0446508 Created 201 atoms create_atoms CPU = 0.000 seconds 201 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 = 7 25 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 6 atoms, new total = 396 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 = 7 25 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) = 4.440 | 4.440 | 4.440 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1314.6181 0 -1314.6181 6067.6225 64 0 -1326.1036 0 -1326.1036 -3995.4343 Loop time of 1.13586 on 1 procs for 64 steps with 396 atoms 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.61808080023 -1326.10245059916 -1326.10357973742 Force two-norm initial, final = 12.691662 0.086882652 Force max component initial, final = 3.8609082 0.019354700 Final line search alpha, max atom move = 1.0000000 0.019354700 Iterations, force evaluations = 64 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.13 | 1.13 | 1.13 | 0.0 | 99.48 Neigh | 0.001953 | 0.001953 | 0.001953 | 0.0 | 0.17 Comm | 0.0023271 | 0.0023271 | 0.0023271 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001582 | | | 0.14 Nlocal: 396.000 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2993.00 ave 2993 max 2993 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: 30052.0 ave 30052 max 30052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30052 Ave neighs/atom = 75.888889 Neighbor list builds = 2 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 : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.440 | 4.440 | 4.440 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64 0 -1326.1036 0 -1326.1036 -3995.4343 6617.3867 68 0 -1326.1427 0 -1326.1427 -514.63346 6587.7273 Loop time of 0.127283 on 1 procs for 4 steps with 396 atoms 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1326.10357973742 -1326.14190162431 -1326.1426763761 Force two-norm initial, final = 23.027245 0.092854276 Force max component initial, final = 18.507235 0.022023011 Final line search alpha, max atom move = 0.00059353278 1.3071379e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12647 | 0.12647 | 0.12647 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001339 | 0.0001339 | 0.0001339 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006762 | | | 0.53 Nlocal: 396.000 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2989.00 ave 2989 max 2989 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: 30042.0 ave 30042 max 30042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30042 Ave neighs/atom = 75.863636 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 = 7 25 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) = 4.578 | 4.578 | 4.578 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1326.1427 0 -1326.1427 -514.63346 Loop time of 2.19999e-06 on 1 procs for 0 steps with 396 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: 396.000 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2989.00 ave 2989 max 2989 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: 30062.0 ave 30062 max 30062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30062 Ave neighs/atom = 75.914141 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) = 4.578 | 4.578 | 4.578 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 -1326.1427 -1326.1427 20.201811 80.901105 4.0307963 -514.63346 -514.63346 -0.71879397 -1545.0682 1.8866331 2.5531873 188.11516 Loop time of 2.19999e-06 on 1 procs for 0 steps with 396 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: 396.000 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2989.00 ave 2989 max 2989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15031.0 ave 15031 max 15031 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30062.0 ave 30062 max 30062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30062 Ave neighs/atom = 75.914141 Neighbor list builds = 0 Dangerous builds = 0 396 -1326.1426763761 eV 2.55318728208219 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01