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 -65.903240 0.0000000) to (46.597781 65.903240 5.6928251) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.9548928 6.3932074 5.6928251 Created 1080 atoms create_atoms CPU = 0.002 seconds 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.9548928 6.3932074 5.6928251 Created 1080 atoms create_atoms CPU = 0.001 seconds 1080 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 33 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 16 atoms, new total = 2144 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 33 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) = 8.068 | 8.068 | 8.068 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7164.5069 0 -7164.5069 11220.667 26 0 -7237.5024 0 -7237.5024 2762.1238 Loop time of 0.781015 on 1 procs for 26 steps with 2144 atoms 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7164.50686893298 -7237.49589840567 -7237.50235643218 Force two-norm initial, final = 57.211300 0.19279554 Force max component initial, final = 8.1786308 0.014066374 Final line search alpha, max atom move = 1.0000000 0.014066374 Iterations, force evaluations = 26 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77124 | 0.77124 | 0.77124 | 0.0 | 98.75 Neigh | 0.0043414 | 0.0043414 | 0.0043414 | 0.0 | 0.56 Comm | 0.0031287 | 0.0031287 | 0.0031287 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002308 | | | 0.30 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10083.0 ave 10083 max 10083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149616.0 ave 149616 max 149616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149616 Ave neighs/atom = 69.783582 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 : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.070 | 8.070 | 8.070 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -7237.5024 0 -7237.5024 2762.1238 34964.703 29 0 -7237.5633 0 -7237.5633 965.44565 35046.009 Loop time of 0.0800044 on 1 procs for 3 steps with 2144 atoms 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7237.50235643219 -7237.56227236339 -7237.56325820623 Force two-norm initial, final = 66.533469 0.23500015 Force max component initial, final = 57.562820 0.10406454 Final line search alpha, max atom move = 0.00018389789 1.9137249e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078262 | 0.078262 | 0.078262 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003995 | 0.0003995 | 0.0003995 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001343 | | | 1.68 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10075.0 ave 10075 max 10075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149616.0 ave 149616 max 149616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149616 Ave neighs/atom = 69.783582 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 33 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) = 7.702 | 7.702 | 7.702 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7237.5633 0 -7237.5633 965.44565 Loop time of 2.20002e-06 on 1 procs for 0 steps with 2144 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: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10067.0 ave 10067 max 10067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149600.0 ave 149600 max 149600 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 = 149600 Ave neighs/atom = 69.776119 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) = 7.702 | 7.702 | 7.702 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 -7237.5633 -7237.5633 46.683223 131.80648 5.6956195 965.44565 965.44565 4.7661769 2888.6241 2.9467006 2.6523132 1080.9854 Loop time of 2.6999e-06 on 1 procs for 0 steps with 2144 atoms 222.2% 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 | | 2.7e-06 | | |100.00 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10067.0 ave 10067 max 10067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149600.0 ave 149600 max 149600 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 299200.0 ave 299200 max 299200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 299200 Ave neighs/atom = 139.55224 Neighbor list builds = 0 Dangerous builds = 0 2144 -7237.56325820623 eV 2.65231318271953 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01