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 = 3.5200000 3.5200000 3.5200000 Created orthogonal box = (0.0000000 -37.586835 0.0000000) to (26.575417 37.586835 4.9780317) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1285893 5.9342077 4.9780317 Created 458 atoms create_atoms CPU = 0.000 seconds 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1285893 5.9342077 4.9780317 Created 458 atoms create_atoms CPU = 0.000 seconds 458 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 ghost atom cutoff = 6 binsize = 3, bins = 9 26 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 900 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 ghost atom cutoff = 6 binsize = 3, bins = 9 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.572 | 4.572 | 4.572 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3950.2837 0 -3950.2837 6628.8895 28 0 -3978.9926 0 -3978.9926 -8898.3176 Loop time of 0.438305 on 1 procs for 28 steps with 900 atoms 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3950.28370219338 -3978.98982748149 -3978.99261843736 Force two-norm initial, final = 38.126038 1.3832553 Force max component initial, final = 12.536443 0.42926699 Final line search alpha, max atom move = 0.36644181 0.15730137 Iterations, force evaluations = 28 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43533 | 0.43533 | 0.43533 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017023 | 0.0017023 | 0.0017023 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001275 | | | 0.29 Nlocal: 900.000 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4378.00 ave 4378 max 4378 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: 69544.0 ave 69544 max 69544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69544 Ave neighs/atom = 77.271111 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 : 28 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28 0 -3978.9926 0 -3978.9926 -8898.3176 9944.9708 31 0 -3979.0594 0 -3979.0594 -4109.7249 9917.7488 Loop time of 0.0409587 on 1 procs for 3 steps with 900 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3978.99261843737 -3979.05656697716 -3979.05936396571 Force two-norm initial, final = 57.583104 2.3856970 Force max component initial, final = 49.753857 1.3115808 Final line search alpha, max atom move = 0.00014982200 0.00019650366 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040347 | 0.040347 | 0.040347 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001348 | 0.0001348 | 0.0001348 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004771 | | | 1.16 Nlocal: 900.000 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4378.00 ave 4378 max 4378 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: 69744.0 ave 69744 max 69744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69744 Ave neighs/atom = 77.493333 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 ghost atom cutoff = 6 binsize = 3, bins = 9 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.710 | 4.710 | 4.710 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3979.0594 0 -3979.0594 -4109.7249 Loop time of 2.20002e-06 on 1 procs for 0 steps with 900 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: 900.000 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4378.00 ave 4378 max 4378 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: 69776.0 ave 69776 max 69776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69776 Ave neighs/atom = 77.528889 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) = 4.710 | 4.710 | 4.710 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 -3979.0594 -3979.0594 26.51188 75.173671 4.9763031 -4109.7249 -4109.7249 -211.37457 -11910.179 -207.62111 2.2916013 642.9869 Loop time of 2.20002e-06 on 1 procs for 0 steps with 900 atoms 272.7% 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: 900.000 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4378.00 ave 4378 max 4378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34888.0 ave 34888 max 34888 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69776.0 ave 69776 max 69776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69776 Ave neighs/atom = 77.528889 Neighbor list builds = 0 Dangerous builds = 0 900 -3979.05936396571 eV 2.29160128212982 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00