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 -69.726608 0.0000000) to (28.464125 69.726608 9.8602623) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.8313901 6.0426239 6.5735082 Created 1204 atoms create_atoms CPU = 0.001 seconds 1204 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.8313901 6.0426239 6.5735082 Created 1204 atoms create_atoms CPU = 0.001 seconds 1204 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 = 7 35 3 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 24 atoms, new total = 2384 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 = 7 35 3 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) = 8.073 | 8.073 | 8.073 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8025.1144 0 -8025.1144 1712.2648 25 0 -8045.2098 0 -8045.2098 -2252.6449 Loop time of 0.72784 on 1 procs for 25 steps with 2384 atoms 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8025.11443735664 -8045.20291509996 -8045.2098189207 Force two-norm initial, final = 21.328304 0.19951969 Force max component initial, final = 3.7026636 0.032831934 Final line search alpha, max atom move = 1.0000000 0.032831934 Iterations, force evaluations = 25 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71806 | 0.71806 | 0.71806 | 0.0 | 98.66 Neigh | 0.0050408 | 0.0050408 | 0.0050408 | 0.0 | 0.69 Comm | 0.0023432 | 0.0023432 | 0.0023432 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002391 | | | 0.33 Nlocal: 2384.00 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8442.00 ave 8442 max 8442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166055.0 ave 166055 max 166055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166055 Ave neighs/atom = 69.653943 Neighbor list builds = 1 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.073 | 8.073 | 8.073 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -8045.2098 0 -8045.2098 -2252.6449 39139.462 28 0 -8045.2841 0 -8045.2841 -422.87359 39042.54 Loop time of 0.181605 on 1 procs for 3 steps with 2384 atoms 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8045.20981892071 -8045.28260102956 -8045.28409244792 Force two-norm initial, final = 75.613899 0.56698885 Force max component initial, final = 64.873538 0.42332185 Final line search alpha, max atom move = 0.00014546608 6.1578970e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17603 | 0.17603 | 0.17603 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003028 | 0.0003028 | 0.0003028 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005272 | | | 2.90 Nlocal: 2384.00 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8402.00 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166241.0 ave 166241 max 166241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166241 Ave neighs/atom = 69.731963 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 = 7 35 3 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) = 7.705 | 7.705 | 7.705 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8045.2841 0 -8045.2841 -422.87359 Loop time of 2.20002e-06 on 1 procs for 0 steps with 2384 atoms 181.8% 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: 2384.00 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8555.00 ave 8555 max 8555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166299.0 ave 166299 max 166299 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 = 166299 Ave neighs/atom = 69.756292 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) = 7.705 | 7.705 | 7.705 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 -8045.2841 -8045.2841 28.449445 139.45322 9.8409206 -422.87359 -422.87359 -13.023784 -1238.2593 -17.337651 2.6572907 887.0943 Loop time of 2.6999e-06 on 1 procs for 0 steps with 2384 atoms 222.2% 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 | | 2.7e-06 | | |100.00 Nlocal: 2384.00 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8555.00 ave 8555 max 8555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166299.0 ave 166299 max 166299 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332598.0 ave 332598 max 332598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332598 Ave neighs/atom = 139.51258 Neighbor list builds = 0 Dangerous builds = 0 2384 -8045.28409244792 eV 2.65729074090698 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01