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 4.9476263 4.0498067 Created 269 atoms create_atoms CPU = 0.001 seconds 269 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5480502 4.9476263 4.0498067 Created 269 atoms create_atoms CPU = 0.000 seconds 269 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 7 20 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 7 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.487 | 4.487 | 4.487 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2189.0794 0 -2189.0794 38074.002 72 0 -2269.196 0 -2269.196 -3003.7957 Loop time of 3.64707 on 1 procs for 72 steps with 532 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2189.07935521567 -2269.19399472463 -2269.19597239555 Force two-norm initial, final = 133.11907 0.14442598 Force max component initial, final = 27.102771 0.033159133 Final line search alpha, max atom move = 1.0000000 0.033159133 Iterations, force evaluations = 72 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6366 | 3.6366 | 3.6366 | 0.0 | 99.71 Neigh | 0.004077 | 0.004077 | 0.004077 | 0.0 | 0.11 Comm | 0.0038799 | 0.0038799 | 0.0038799 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002539 | | | 0.07 Nlocal: 532.000 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3891.00 ave 3891 max 3891 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: 59354.0 ave 59354 max 59354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59354 Ave neighs/atom = 111.56767 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 : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72 0 -2269.196 0 -2269.196 -3003.7957 6294.05 75 0 -2269.2149 0 -2269.2149 -565.61553 6285.0124 Loop time of 0.160081 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 = -2269.19597239555 -2269.21452977975 -2269.21487820305 Force two-norm initial, final = 20.396379 0.15301743 Force max component initial, final = 20.181615 0.035511231 Final line search alpha, max atom move = 0.00029884195 1.0612246e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15949 | 0.15949 | 0.15949 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001334 | 0.0001334 | 0.0001334 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004612 | | | 0.29 Nlocal: 532.000 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3504.00 ave 3504 max 3504 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: 59310.0 ave 59310 max 59310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59310 Ave neighs/atom = 111.48496 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 7 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.620 | 4.620 | 4.620 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2269.2149 0 -2269.2149 -565.61553 Loop time of 2.20002e-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: 3504.00 ave 3504 max 3504 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: 59312.0 ave 59312 max 59312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59312 Ave neighs/atom = 111.48872 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) = 4.620 | 4.620 | 4.620 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 -2269.2149 -2269.2149 23.394438 66.30392 4.0518589 -565.61553 -565.61553 -1.7911053 -1691.1069 -3.9486189 2.274588 508.66659 Loop time of 2.90002e-06 on 1 procs for 0 steps with 532 atoms 172.4% 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 | | 2.9e-06 | | |100.00 Nlocal: 532.000 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3504.00 ave 3504 max 3504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29656.0 ave 29656 max 29656 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 59312.0 ave 59312 max 59312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59312 Ave neighs/atom = 111.48872 Neighbor list builds = 0 Dangerous builds = 0 532 -2269.21487820305 eV 2.27458795558589 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03