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 -46.601807 0.0000000) to (32.949607 46.601807 5.6928251) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3932074 6.9548928 5.6928251 Created 538 atoms create_atoms CPU = 0.001 seconds 538 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3932074 6.9548928 5.6928251 Created 538 atoms create_atoms CPU = 0.001 seconds 538 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 23 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 10 atoms, new total = 1066 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 23 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) = 7.314 | 7.314 | 7.314 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3572.9524 0 -3572.9524 6734.0241 64 0 -3598.1174 0 -3598.1174 -1448.2552 Loop time of 0.342502 on 1 procs for 64 steps with 1066 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3572.95243087426 -3598.11443364346 -3598.11736757698 Force two-norm initial, final = 31.459725 0.12261216 Force max component initial, final = 10.323254 0.011211315 Final line search alpha, max atom move = 1.0000000 0.011211315 Iterations, force evaluations = 64 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33354 | 0.33354 | 0.33354 | 0.0 | 97.38 Neigh | 0.0029432 | 0.0029432 | 0.0029432 | 0.0 | 0.86 Comm | 0.0035862 | 0.0035862 | 0.0035862 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002429 | | | 0.71 Nlocal: 1066.00 ave 1066 max 1066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6454.00 ave 6454 max 6454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74292.0 ave 74292 max 74292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74292 Ave neighs/atom = 69.692308 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 : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.314 | 7.314 | 7.314 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64 0 -3598.1174 0 -3598.1174 -1448.2552 17482.794 67 0 -3598.1596 0 -3598.1596 444.26121 17439.153 Loop time of 0.0157616 on 1 procs for 3 steps with 1066 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 = -3598.11736757698 -3598.15757002779 -3598.15955493074 Force two-norm initial, final = 37.287875 1.4896568 Force max component initial, final = 33.343755 1.2478719 Final line search alpha, max atom move = 0.00019900048 0.00024832711 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015125 | 0.015125 | 0.015125 | 0.0 | 95.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001537 | 0.0001537 | 0.0001537 | 0.0 | 0.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004825 | | | 3.06 Nlocal: 1066.00 ave 1066 max 1066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6454.00 ave 6454 max 6454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74330.0 ave 74330 max 74330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74330 Ave neighs/atom = 69.727955 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 23 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) = 6.945 | 6.945 | 6.945 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3598.1596 0 -3598.1596 444.26121 Loop time of 1.80001e-06 on 1 procs for 0 steps with 1066 atoms 111.1% 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: 1066.00 ave 1066 max 1066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6454.00 ave 6454 max 6454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74356.0 ave 74356 max 74356 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 = 74356 Ave neighs/atom = 69.752345 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) = 6.945 | 6.945 | 6.945 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 -3598.1596 -3598.1596 32.871697 93.203614 5.6920737 444.26121 444.26121 -114.37388 1520.9372 -73.779695 2.6529549 670.92649 Loop time of 2.20002e-06 on 1 procs for 0 steps with 1066 atoms 136.4% 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: 1066.00 ave 1066 max 1066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6454.00 ave 6454 max 6454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74356.0 ave 74356 max 74356 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 148712.0 ave 148712 max 148712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 148712 Ave neighs/atom = 139.50469 Neighbor list builds = 0 Dangerous builds = 0 1066 -3598.15955493074 eV 2.65295485662997 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00