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 = 2.8636458 2.8636458 2.8636458 Created orthogonal box = (0.0000000 -33.151960 0.0000000) to (23.439951 33.151960 4.0498067) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5480502 4.9476264 4.0498067 Created 270 atoms create_atoms CPU = 0.001 seconds 270 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5480502 4.9476264 4.0498067 Created 270 atoms create_atoms CPU = 0.000 seconds 270 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 21 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 8 atoms, new total = 532 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 21 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) = 4.476 | 4.476 | 4.476 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2195.2126 0 -2195.2126 35458.641 88 0 -2269.1996 0 -2269.1996 -3016.6831 Loop time of 4.91199 on 1 procs for 88 steps with 532 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 = -2195.2125732561 -2269.19784367563 -2269.19959560883 Force two-norm initial, final = 126.83587 0.12681622 Force max component initial, final = 27.100293 0.018827943 Final line search alpha, max atom move = 1.0000000 0.018827943 Iterations, force evaluations = 88 162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9004 | 4.9004 | 4.9004 | 0.0 | 99.76 Neigh | 0.0049006 | 0.0049006 | 0.0049006 | 0.0 | 0.10 Comm | 0.0040063 | 0.0040063 | 0.0040063 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002726 | | | 0.06 Nlocal: 532.000 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416.00 ave 3416 max 3416 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: 57920.0 ave 57920 max 57920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57920 Ave neighs/atom = 108.87218 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 : 88 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.476 | 4.476 | 4.476 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88 0 -2269.1996 0 -2269.1996 -3016.6831 6294.0503 91 0 -2269.2175 0 -2269.2175 -583.6541 6285.035 Loop time of 0.126161 on 1 procs for 3 steps with 532 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2269.19959560883 -2269.21716976464 -2269.21745831496 Force two-norm initial, final = 20.026887 0.13636159 Force max component initial, final = 19.742366 0.022385714 Final line search alpha, max atom move = 0.00032820906 7.3471942e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12564 | 0.12564 | 0.12564 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001213 | 0.0001213 | 0.0001213 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003985 | | | 0.32 Nlocal: 532.000 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416.00 ave 3416 max 3416 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: 58128.0 ave 58128 max 58128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58128 Ave neighs/atom = 109.26316 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 21 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) = 4.614 | 4.614 | 4.614 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2269.2175 0 -2269.2175 -583.6541 Loop time of 2.19999e-06 on 1 procs for 0 steps with 532 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: 532.000 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416.00 ave 3416 max 3416 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: 58176.0 ave 58176 max 58176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58176 Ave neighs/atom = 109.35338 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) = 4.614 | 4.614 | 4.614 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 -2269.2175 -2269.2175 23.395879 66.303921 4.051624 -583.6541 -583.6541 -2.3253909 -1745.1433 -3.4935973 2.2738207 520.65794 Loop time of 2.30002e-06 on 1 procs for 0 steps with 532 atoms 130.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 532.000 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416.00 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29088.0 ave 29088 max 29088 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 58176.0 ave 58176 max 58176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58176 Ave neighs/atom = 109.35338 Neighbor list builds = 0 Dangerous builds = 0 532 -2269.21745831496 eV 2.27382068461233 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05