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 # Using KIM Simulator Model : Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 24 Dec 2020 # Lattice spacing in x,y,z = 4.0254352 4.0254352 4.0254352 Created orthogonal box = (0.0000000 -74.229383 0.0000000) to (37.112679 74.229383 4.0254352) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6760568 5.6760568 4.0254352 Created 681 atoms create_atoms CPU = 0.001 seconds 681 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6760568 5.6760568 4.0254352 Created 681 atoms create_atoms CPU = 0.000 seconds 681 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 = 8.1961461 ghost atom cutoff = 8.1961461 binsize = 4.0980731, bins = 10 37 1 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 adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Deleted 6 atoms, new total = 1356 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 = 8.1961461 ghost atom cutoff = 8.1961461 binsize = 4.0980731, bins = 10 37 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.441 | 7.441 | 7.441 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4545.1485 0 -4545.1485 7365.0499 103 0 -4578.7044 0 -4578.7044 -132.63433 Loop time of 0.921825 on 1 procs for 103 steps with 1356 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4545.14854318685 -4578.70034986017 -4578.70441465068 Force two-norm initial, final = 26.318822 0.16961397 Force max component initial, final = 6.8600173 0.036848859 Final line search alpha, max atom move = 1.0000000 0.036848859 Iterations, force evaluations = 103 174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89687 | 0.89687 | 0.89687 | 0.0 | 97.29 Neigh | 0.0072492 | 0.0072492 | 0.0072492 | 0.0 | 0.79 Comm | 0.011732 | 0.011732 | 0.011732 | 0.0 | 1.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005979 | | | 0.65 Nlocal: 1356.00 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10584.0 ave 10584 max 10584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94655.0 ave 94655 max 94655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94655 Ave neighs/atom = 69.804572 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 : 103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.441 | 7.441 | 7.441 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103 0 -4578.7044 0 -4578.7044 -132.63433 22178.951 104 0 -4578.7055 0 -4578.7055 181.24964 22169.915 Loop time of 0.0121523 on 1 procs for 1 steps with 1356 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 = -4578.70441465068 -4578.70441465068 -4578.70550194718 Force two-norm initial, final = 7.2910838 0.35253449 Force max component initial, final = 5.6808839 0.28449889 Final line search alpha, max atom move = 0.00017602895 5.0080039e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011655 | 0.011655 | 0.011655 | 0.0 | 95.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001422 | 0.0001422 | 0.0001422 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003546 | | | 2.92 Nlocal: 1356.00 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10594.0 ave 10594 max 10594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94667.0 ave 94667 max 94667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94667 Ave neighs/atom = 69.813422 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 = 8.1961461 ghost atom cutoff = 8.1961461 binsize = 4.0980731, bins = 10 37 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton 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, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.072 | 7.072 | 7.072 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4578.7055 0 -4578.7055 181.24964 Loop time of 1.90013e-06 on 1 procs for 0 steps with 1356 atoms 157.9% 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 | | 1.9e-06 | | |100.00 Nlocal: 1356.00 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10594.0 ave 10594 max 10594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94668.0 ave 94668 max 94668 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94668 Ave neighs/atom = 69.814159 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) = 7.072 | 7.072 | 7.072 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 -4578.7055 -4578.7055 37.104297 148.45877 4.0247043 181.24964 181.24964 -20.555536 555.6545 8.6499478 2.5567642 189.96456 Loop time of 2.2999e-06 on 1 procs for 0 steps with 1356 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: 1356.00 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10594.0 ave 10594 max 10594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94668.0 ave 94668 max 94668 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189336.0 ave 189336 max 189336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189336 Ave neighs/atom = 139.62832 Neighbor list builds = 0 Dangerous builds = 0 1356 -4578.70550194718 eV 2.55676422770789 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01