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 = 4.4936441 4.4936441 4.0254352 Created 522 atoms create_atoms CPU = 0.000 seconds 522 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4936441 4.4936441 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) = 7.322 | 7.322 | 7.322 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3472.139 0 -3472.139 2089.892 23 0 -3481.5092 0 -3481.5092 -1917.9346 Loop time of 0.472375 on 1 procs for 23 steps with 1032 atoms 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3472.13903518595 -3481.50653383559 -3481.5091650845 Force two-norm initial, final = 13.954105 0.14239221 Force max component initial, final = 3.8377910 0.032421470 Final line search alpha, max atom move = 1.0000000 0.032421470 Iterations, force evaluations = 23 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46666 | 0.46666 | 0.46666 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030595 | 0.0030595 | 0.0030595 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00266 | | | 0.56 Nlocal: 1032.00 ave 1032 max 1032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8572.00 ave 8572 max 8572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71684.0 ave 71684 max 71684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71684 Ave neighs/atom = 69.461240 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 : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.323 | 7.323 | 7.323 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23 0 -3481.5092 0 -3481.5092 -1917.9346 16960.506 25 0 -3481.5262 0 -3481.5262 -393.74387 16926.083 Loop time of 0.0363928 on 1 procs for 2 steps with 1032 atoms 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3481.5091650845 -3481.52512786732 -3481.52621909194 Force two-norm initial, final = 23.876111 2.7244993 Force max component initial, final = 20.069635 2.6688399 Final line search alpha, max atom move = 0.00022676944 0.00060521134 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035736 | 0.035736 | 0.035736 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001846 | 0.0001846 | 0.0001846 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004726 | | | 1.30 Nlocal: 1032.00 ave 1032 max 1032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8582.00 ave 8582 max 8582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71892.0 ave 71892 max 71892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71892 Ave neighs/atom = 69.662791 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) = 6.954 | 6.954 | 6.954 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3481.5262 0 -3481.5262 -393.74387 Loop time of 1.90013e-06 on 1 procs for 0 steps with 1032 atoms 157.9% 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 | | 1.9e-06 | | |100.00 Nlocal: 1032.00 ave 1032 max 1032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8582.00 ave 8582 max 8582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71904.0 ave 71904 max 71904 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 = 71904 Ave neighs/atom = 69.674419 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) = 6.954 | 6.954 | 6.954 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 -3481.5262 -3481.5262 32.436157 129.82444 4.0194869 -393.74387 -393.74387 252.48542 -1483.2136 49.496596 2.5398073 357.30187 Loop time of 2.70014e-06 on 1 procs for 0 steps with 1032 atoms 185.2% 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: 1032.00 ave 1032 max 1032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8582.00 ave 8582 max 8582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71904.0 ave 71904 max 71904 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 143808.0 ave 143808 max 143808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143808 Ave neighs/atom = 139.34884 Neighbor list builds = 0 Dangerous builds = 0 1032 -3481.52621909194 eV 2.53980726315484 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00