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 -51.554749 0.0000000) to (36.451866 51.554749 5.6928251) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2234893 6.9153410 5.6928251 Created 660 atoms create_atoms CPU = 0.001 seconds 660 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2234893 6.9153410 5.6928251 Created 660 atoms create_atoms CPU = 0.001 seconds 660 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 = 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 adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Deleted 12 atoms, new total = 1308 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 = 9 26 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) = 7.390 | 7.390 | 7.390 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4378.0149 0 -4378.0149 9127.9722 54 0 -4412.6971 0 -4412.6971 1647.0885 Loop time of 0.336498 on 1 procs for 54 steps with 1308 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 = -4378.0149369039 -4412.69305192765 -4412.69707840274 Force two-norm initial, final = 39.018076 0.17243758 Force max component initial, final = 7.4279088 0.017553138 Final line search alpha, max atom move = 1.0000000 0.017553138 Iterations, force evaluations = 54 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32734 | 0.32734 | 0.32734 | 0.0 | 97.28 Neigh | 0.0038029 | 0.0038029 | 0.0038029 | 0.0 | 1.13 Comm | 0.0030752 | 0.0030752 | 0.0030752 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002285 | | | 0.68 Nlocal: 1308.00 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6901.00 ave 6901 max 6901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91088.0 ave 91088 max 91088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91088 Ave neighs/atom = 69.639144 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 : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.391 | 7.391 | 7.391 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -4412.6971 0 -4412.6971 1647.0885 21396.674 55 0 -4412.6994 0 -4412.6994 1181.0921 21410.022 Loop time of 0.0121733 on 1 procs for 1 steps with 1308 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 = -4412.69707840273 -4412.69707840273 -4412.69936048981 Force two-norm initial, final = 10.213934 1.3510537 Force max component initial, final = 8.4034487 1.0563862 Final line search alpha, max atom move = 0.00011899876 0.00012570865 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011824 | 0.011824 | 0.011824 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.67e-05 | 9.67e-05 | 9.67e-05 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002531 | | | 2.08 Nlocal: 1308.00 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6917.00 ave 6917 max 6917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91140.0 ave 91140 max 91140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91140 Ave neighs/atom = 69.678899 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 = 9 26 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) = 7.022 | 7.022 | 7.022 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4412.6994 0 -4412.6994 1181.0921 Loop time of 2.10013e-06 on 1 procs for 0 steps with 1308 atoms 142.8% 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 | | 2.1e-06 | | |100.00 Nlocal: 1308.00 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6917.00 ave 6917 max 6917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91140.0 ave 91140 max 91140 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 = 91140 Ave neighs/atom = 69.678899 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) = 7.022 | 7.022 | 7.022 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 -4412.6994 -4412.6994 36.465314 103.1095 5.6942754 1181.0921 1181.0921 61.714238 3560.6348 -79.072706 2.6484033 774.75546 Loop time of 2.2999e-06 on 1 procs for 0 steps with 1308 atoms 260.9% 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: 1308.00 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6917.00 ave 6917 max 6917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91140.0 ave 91140 max 91140 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 182280.0 ave 182280 max 182280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182280 Ave neighs/atom = 139.35780 Neighbor list builds = 0 Dangerous builds = 0 1308 -4412.69936048981 eV 2.64840334745108 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00