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 = 3.6133157 3.6133157 3.6133157 Created orthogonal box = (0.0000000 -67.020635 0.0000000) to (23.694095 67.020635 5.1100000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0612802 6.2341416 5.1100000 Created 690 atoms create_atoms CPU = 0.001 seconds 690 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0612802 6.2341416 5.1100000 Created 690 atoms create_atoms CPU = 0.001 seconds 690 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 6 34 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1364 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 6 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.529 | 5.529 | 5.529 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4804.0978 0 -4804.0978 -312.83505 53 0 -4819.4154 0 -4819.4154 -9048.1962 Loop time of 3.55094 on 1 procs for 53 steps with 1364 atoms 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4804.09784276747 -4819.41110275928 -4819.41542118933 Force two-norm initial, final = 19.246535 0.20266477 Force max component initial, final = 6.5122487 0.059617818 Final line search alpha, max atom move = 1.0000000 0.059617818 Iterations, force evaluations = 53 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5422 | 3.5422 | 3.5422 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053976 | 0.0053976 | 0.0053976 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003332 | | | 0.09 Nlocal: 1364.00 ave 1364 max 1364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8812.00 ave 8812 max 8812 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: 238384.0 ave 238384 max 238384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238384 Ave neighs/atom = 174.76833 Neighbor list builds = 0 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 : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.529 | 5.529 | 5.529 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53 0 -4819.4154 0 -4819.4154 -9048.1962 16229.292 56 0 -4819.5141 0 -4819.5141 -4314.4735 16174.322 Loop time of 0.244665 on 1 procs for 3 steps with 1364 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 = -4819.41542118933 -4819.51405925403 -4819.5141178001 Force two-norm initial, final = 81.951048 0.21025896 Force max component initial, final = 58.884811 0.059324833 Final line search alpha, max atom move = 0.0011451315 6.7934735e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24336 | 0.24336 | 0.24336 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000312 | 0.000312 | 0.000312 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009903 | | | 0.40 Nlocal: 1364.00 ave 1364 max 1364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8860.00 ave 8860 max 8860 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: 240552.0 ave 240552 max 240552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240552 Ave neighs/atom = 176.35777 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 6 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.667 | 5.667 | 5.667 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4819.5141 0 -4819.5141 -4314.4735 Loop time of 2.20002e-06 on 1 procs for 0 steps with 1364 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: 1364.00 ave 1364 max 1364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8860.00 ave 8860 max 8860 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: 240696.0 ave 240696 max 240696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240696 Ave neighs/atom = 176.46334 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) = 5.667 | 5.667 | 5.667 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 -4819.5141 -4819.5141 23.656582 134.04127 5.1007677 -4314.4735 -4314.4735 -4.1930628 -12938.873 -0.35466666 2.3654179 380.65403 Loop time of 2.60002e-06 on 1 procs for 0 steps with 1364 atoms 192.3% 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 | | 2.6e-06 | | |100.00 Nlocal: 1364.00 ave 1364 max 1364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8860.00 ave 8860 max 8860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 120348.0 ave 120348 max 120348 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240696.0 ave 240696 max 240696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240696 Ave neighs/atom = 176.46334 Neighbor list builds = 0 Dangerous builds = 0 1364 -4819.5141178001 eV 2.36541785895499 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04