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 -72.461859 0.0000000) to (51.235426 72.461859 5.6928251) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.9578973 6.7090587 5.6928251 Created 1298 atoms create_atoms CPU = 0.001 seconds 1298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.9578973 6.7090587 5.6928251 Created 1298 atoms create_atoms CPU = 0.001 seconds 1298 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 = 13 36 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 adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Deleted 16 atoms, new total = 2580 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 = 13 36 2 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) = 8.231 | 8.231 | 8.231 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8655.0593 0 -8655.0593 5299.952 79 0 -8708.2376 0 -8708.2376 -462.92281 Loop time of 1.36728 on 1 procs for 79 steps with 2580 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 = -8655.05931808547 -8708.22973847817 -8708.23762625932 Force two-norm initial, final = 52.531191 0.21251308 Force max component initial, final = 12.852393 0.023950428 Final line search alpha, max atom move = 1.0000000 0.023950428 Iterations, force evaluations = 79 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3394 | 1.3394 | 1.3394 | 0.0 | 97.96 Neigh | 0.0081483 | 0.0081483 | 0.0081483 | 0.0 | 0.60 Comm | 0.011718 | 0.011718 | 0.011718 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008024 | | | 0.59 Nlocal: 2580.00 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12556.0 ave 12556 max 12556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179892.0 ave 179892 max 179892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179892 Ave neighs/atom = 69.725581 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 : 79 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.231 | 8.231 | 8.231 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79 0 -8708.2376 0 -8708.2376 -462.92281 42270.526 80 0 -8708.2405 0 -8708.2405 -117.68342 42250.508 Loop time of 0.0311167 on 1 procs for 1 steps with 2580 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 = -8708.23762625928 -8708.23762625928 -8708.24051266229 Force two-norm initial, final = 16.116721 1.0400329 Force max component initial, final = 11.614394 0.72019037 Final line search alpha, max atom move = 8.6100057e-05 6.2008431e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030317 | 0.030317 | 0.030317 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002164 | 0.0002164 | 0.0002164 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000583 | | | 1.87 Nlocal: 2580.00 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12572.0 ave 12572 max 12572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179876.0 ave 179876 max 179876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179876 Ave neighs/atom = 69.719380 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 = 13 36 2 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) = 7.862 | 7.862 | 7.862 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8708.2405 0 -8708.2405 -117.68342 Loop time of 2.50014e-06 on 1 procs for 0 steps with 2580 atoms 0.0% 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 | | 2.5e-06 | | |100.00 Nlocal: 2580.00 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12572.0 ave 12572 max 12572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179876.0 ave 179876 max 179876 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 = 179876 Ave neighs/atom = 69.719380 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) = 7.862 | 7.862 | 7.862 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 -8708.2405 -8708.2405 51.223056 144.92372 5.6915031 -117.68342 -117.68342 -27.268575 -298.47777 -27.303912 2.6688931 1607.5333 Loop time of 2.40002e-06 on 1 procs for 0 steps with 2580 atoms 250.0% 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 | | 2.4e-06 | | |100.00 Nlocal: 2580.00 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12572.0 ave 12572 max 12572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179876.0 ave 179876 max 179876 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359752.0 ave 359752 max 359752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359752 Ave neighs/atom = 139.43876 Neighbor list builds = 0 Dangerous builds = 0 2580 -8708.24051266229 eV 2.66889306512915 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01