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 -45.009759 0.0000000) to (9.0011468 45.009759 4.0254352) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4006881 5.4006881 4.0254352 Created 102 atoms create_atoms CPU = 0.000 seconds 102 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4006881 5.4006881 4.0254352 Created 102 atoms create_atoms CPU = 0.000 seconds 102 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 = 3 22 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 = 198 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 = 3 22 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) = 6.999 | 6.999 | 6.999 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -663.41178 0 -663.41178 5082.8268 58 0 -667.13147 0 -667.13147 -885.84109 Loop time of 0.128527 on 1 procs for 58 steps with 198 atoms 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -663.411781353716 -667.130823353992 -667.131473676899 Force two-norm initial, final = 8.9820874 0.053259406 Force max component initial, final = 4.7663506 0.011314317 Final line search alpha, max atom move = 1.0000000 0.011314317 Iterations, force evaluations = 58 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12415 | 0.12415 | 0.12415 | 0.0 | 96.59 Neigh | 0.0004293 | 0.0004293 | 0.0004293 | 0.0 | 0.33 Comm | 0.0022872 | 0.0022872 | 0.0022872 | 0.0 | 1.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001661 | | | 1.29 Nlocal: 198.000 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383.00 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13722.0 ave 13722 max 13722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13722 Ave neighs/atom = 69.303030 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 : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.999 | 6.999 | 6.999 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -667.13147 0 -667.13147 -885.84109 3261.7252 60 0 -667.1353 0 -667.1353 718.06327 3254.9176 Loop time of 0.0041829 on 1 procs for 2 steps with 198 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 = -667.1314736769 -667.13528252157 -667.135304455567 Force two-norm initial, final = 5.2552165 0.061945532 Force max component initial, final = 3.8482546 0.018762880 Final line search alpha, max atom move = 0.0036157387 6.7841671e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0038881 | 0.0038881 | 0.0038881 | 0.0 | 92.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.92e-05 | 7.92e-05 | 7.92e-05 | 0.0 | 1.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002156 | | | 5.15 Nlocal: 198.000 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404.00 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13740.0 ave 13740 max 13740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13740 Ave neighs/atom = 69.393939 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 = 3 22 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) = 6.630 | 6.630 | 6.630 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -667.1353 0 -667.1353 718.06327 Loop time of 2.0999e-06 on 1 procs for 0 steps with 198 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 198.000 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404.00 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13748.0 ave 13748 max 13748 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 = 13748 Ave neighs/atom = 69.434343 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) = 6.630 | 6.630 | 6.630 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 -667.1353 -667.1353 8.9914154 90.019519 4.0213813 718.06327 718.06327 4.714786 2147.5985 1.8764882 2.5611372 158.31585 Loop time of 2.2999e-06 on 1 procs for 0 steps with 198 atoms 173.9% 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 | | 2.3e-06 | | |100.00 Nlocal: 198.000 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404.00 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13748.0 ave 13748 max 13748 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27496.0 ave 27496 max 27496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27496 Ave neighs/atom = 138.86869 Neighbor list builds = 0 Dangerous builds = 0 198 -667.135304455566 eV 2.56113716018971 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00