LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) 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 30 Jul 2021 # Lattice spacing in x,y,z = 4.0254352 4.0254352 4.0254352 Created orthogonal box = (0.0000000 -52.175604 0.0000000) to (30.123599 52.175604 6.9722583) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.4550569 6.2113814 6.9722583 Created 672 atoms using lattice units in orthogonal box = (0.0000000 -52.175604 0.0000000) to (30.123599 52.175604 6.9722583) create_atoms CPU = 0.006 seconds 672 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.4550569 6.2113814 6.9722583 Created 676 atoms using lattice units in orthogonal box = (0.0000000 -52.175604 0.0000000) to (30.123599 52.175604 6.9722583) create_atoms CPU = 0.004 seconds 676 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 26 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 bin: standard Deleted 4 atoms, new total = 1344 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_113843830602_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) 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 26 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 bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.444 | 7.444 | 7.444 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4360.233 0 -4360.233 20384.155 63 0 -4530.3759 0 -4530.3759 5198.1071 Loop time of 2.57445 on 1 procs for 63 steps with 1344 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4360.23300723761 -4530.37189511085 -4530.37593712104 Force two-norm initial, final = 184.56840 0.15787976 Force max component initial, final = 45.986634 0.022710865 Final line search alpha, max atom move = 1.0000000 0.022710865 Iterations, force evaluations = 63 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5265 | 2.5265 | 2.5265 | 0.0 | 98.14 Neigh | 0.011259 | 0.011259 | 0.011259 | 0.0 | 0.44 Comm | 0.018648 | 0.018648 | 0.018648 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01804 | | | 0.70 Nlocal: 1344.00 ave 1344 max 1344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6698.00 ave 6698 max 6698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93644.0 ave 93644 max 93644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93644 Ave neighs/atom = 69.675595 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Setting up cg style minimization ... Unit style : metal Current step : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.444 | 7.444 | 7.444 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -4530.3759 0 -4530.3759 5198.1071 21916.833 71 0 -4530.8439 0 -4530.8439 -94.461967 22066.148 Loop time of 0.224443 on 1 procs for 8 steps with 1344 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 = -4530.37593712104 -4530.84151173195 -4530.84387552522 Force two-norm initial, final = 141.88661 2.3392761 Force max component initial, final = 126.41006 1.7540705 Final line search alpha, max atom move = 0.00015993042 0.00028052922 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21737 | 0.21737 | 0.21737 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014144 | 0.0014144 | 0.0014144 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005663 | | | 2.52 Nlocal: 1344.00 ave 1344 max 1344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6602.00 ave 6602 max 6602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93652.0 ave 93652 max 93652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93652 Ave neighs/atom = 69.681548 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 26 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 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) = 7.075 | 7.075 | 7.075 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4530.8439 0 -4530.8439 -94.461967 Loop time of 6.565e-06 on 1 procs for 0 steps with 1344 atoms 182.8% 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 | | 6.565e-06 | | |100.00 Nlocal: 1344.00 ave 1344 max 1344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6602.00 ave 6602 max 6602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93548.0 ave 93548 max 93548 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 = 93548 Ave neighs/atom = 69.604167 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) = 7.075 | 7.075 | 7.075 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 -4530.8439 -4530.8439 30.14377 105.14562 6.9620605 -94.461967 -94.461967 -127.44464 -71.589184 -84.352078 2.6181463 952.15309 Loop time of 7.026e-06 on 1 procs for 0 steps with 1344 atoms 256.2% 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 | | 7.026e-06 | | |100.00 Nlocal: 1344.00 ave 1344 max 1344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6602.00 ave 6602 max 6602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93548.0 ave 93548 max 93548 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 187096.0 ave 187096 max 187096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187096 Ave neighs/atom = 139.20833 Neighbor list builds = 0 Dangerous builds = 0 1344 -4530.84387552522 eV 2.61814626006182 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03