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 -64.912218 0.0000000) to (32.454096 64.912218 4.0254352) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4922317 5.4922317 4.0254352 Created 522 atoms create_atoms CPU = 0.001 seconds 522 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4922317 5.4922317 4.0254352 Created 522 atoms create_atoms CPU = 0.000 seconds 522 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 = 8 32 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 12 atoms, new total = 1032 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 = 8 32 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) = 7.316 | 7.316 | 7.316 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3466.8864 0 -3466.8864 3238.872 64 0 -3480.8507 0 -3480.8507 -1431.7564 Loop time of 0.640913 on 1 procs for 64 steps with 1032 atoms 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3466.88643531466 -3480.84758419994 -3480.85068052357 Force two-norm initial, final = 19.171511 0.15659598 Force max component initial, final = 5.6884584 0.032864356 Final line search alpha, max atom move = 1.0000000 0.032864356 Iterations, force evaluations = 64 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62731 | 0.62731 | 0.62731 | 0.0 | 97.88 Neigh | 0.0040457 | 0.0040457 | 0.0040457 | 0.0 | 0.63 Comm | 0.0060091 | 0.0060091 | 0.0060091 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003547 | | | 0.55 Nlocal: 1032.00 ave 1032 max 1032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7713.00 ave 7713 max 7713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71810.0 ave 71810 max 71810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71810 Ave neighs/atom = 69.583333 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 : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.316 | 7.316 | 7.316 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64 0 -3480.8507 0 -3480.8507 -1431.7564 16960.506 66 0 -3480.869 0 -3480.869 73.813017 16926.963 Loop time of 0.0145586 on 1 procs for 2 steps with 1032 atoms 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3480.85068052357 -3480.86894031857 -3480.86895298013 Force two-norm initial, final = 25.645875 0.25318663 Force max component initial, final = 18.542633 0.15543290 Final line search alpha, max atom move = 0.0033748440 0.00052456180 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013919 | 0.013919 | 0.013919 | 0.0 | 95.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001467 | 0.0001467 | 0.0001467 | 0.0 | 1.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004932 | | | 3.39 Nlocal: 1032.00 ave 1032 max 1032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7663.00 ave 7663 max 7663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71818.0 ave 71818 max 71818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71818 Ave neighs/atom = 69.591085 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 = 8 32 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) = 6.947 | 6.947 | 6.947 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3480.869 0 -3480.869 73.813017 Loop time of 2.0999e-06 on 1 procs for 0 steps with 1032 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: 1032.00 ave 1032 max 1032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7663.00 ave 7663 max 7663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71822.0 ave 71822 max 71822 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 = 71822 Ave neighs/atom = 69.594961 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) = 6.947 | 6.947 | 6.947 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 -3480.869 -3480.869 32.422624 129.82444 4.0213737 73.813017 73.813017 11.612397 195.12941 14.697243 2.548116 545.08688 Loop time of 2.2999e-06 on 1 procs for 0 steps with 1032 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: 1032.00 ave 1032 max 1032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7663.00 ave 7663 max 7663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71822.0 ave 71822 max 71822 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 143644.0 ave 143644 max 143644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143644 Ave neighs/atom = 139.18992 Neighbor list builds = 0 Dangerous builds = 0 1032 -3480.86895298013 eV 2.54811596913469 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00