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 -79.703576 0.0000000) to (48.805808 79.703576 9.8602623) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6442091 5.6928251 6.5735082 Created 2358 atoms create_atoms CPU = 0.001 seconds 2358 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6442091 5.6928251 6.5735082 Created 2358 atoms create_atoms CPU = 0.001 seconds 2358 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 = 12 39 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 48 atoms, new total = 4668 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 = 12 39 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) = 15.82 | 15.82 | 15.82 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15722.376 0 -15722.376 528.21887 21 0 -15750.209 0 -15750.209 -1918.5625 Loop time of 0.570623 on 1 procs for 21 steps with 4668 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15722.3759948215 -15750.1965255272 -15750.2090699994 Force two-norm initial, final = 36.759737 0.28018377 Force max component initial, final = 7.3074281 0.032918350 Final line search alpha, max atom move = 1.0000000 0.032918350 Iterations, force evaluations = 21 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56462 | 0.56462 | 0.56462 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026652 | 0.0026652 | 0.0026652 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003335 | | | 0.58 Nlocal: 4668.00 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13028.0 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 324468.0 ave 324468 max 324468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324468 Ave neighs/atom = 69.508997 Neighbor list builds = 0 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 : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.82 | 15.82 | 15.82 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21 0 -15750.209 0 -15750.209 -1918.5625 76712.79 23 0 -15750.314 0 -15750.314 -234.74429 76540.304 Loop time of 0.0531821 on 1 procs for 2 steps with 4668 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 = -15750.2090699994 -15750.306799518 -15750.3138445299 Force two-norm initial, final = 130.46469 7.5913454 Force max component initial, final = 106.56599 6.7873561 Final line search alpha, max atom move = 3.3232675e-05 0.00022556200 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052019 | 0.052019 | 0.052019 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002447 | 0.0002447 | 0.0002447 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009181 | | | 1.73 Nlocal: 4668.00 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13085.0 ave 13085 max 13085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 325080.0 ave 325080 max 325080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325080 Ave neighs/atom = 69.640103 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 = 12 39 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) = 14.70 | 14.70 | 14.70 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15750.314 0 -15750.314 -234.74429 Loop time of 1.80001e-06 on 1 procs for 0 steps with 4668 atoms 166.7% 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 | | 1.8e-06 | | |100.00 Nlocal: 4668.00 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13142.0 ave 13142 max 13142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 325086.0 ave 325086 max 325086 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 = 325086 Ave neighs/atom = 69.641388 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) = 14.70 | 14.70 | 14.70 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 -15750.314 -15750.314 48.76458 159.40715 9.8464095 -234.74429 -234.74429 141.95601 -775.37695 -70.811925 2.5379708 2229.3898 Loop time of 2.40002e-06 on 1 procs for 0 steps with 4668 atoms 166.7% 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: 4668.00 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13142.0 ave 13142 max 13142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 325086.0 ave 325086 max 325086 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 650172.0 ave 650172 max 650172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 650172 Ave neighs/atom = 139.28278 Neighbor list builds = 0 Dangerous builds = 0 4668 -15750.3138445299 eV 2.53797079904888 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00