LAMMPS (2 Aug 2023 - Update 1) 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_StarikovLopanitsynaSmirnova_2018_SiAu__SM_985135773293_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 5.4027341 5.4027341 5.4027341 Created orthogonal box = (0 0 0) to (54.027341 54.027341 54.027341) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (54.027341 54.027341 54.027341) create_atoms CPU = 0.001 seconds Initial system volume: 157703.30026003 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_985135773293_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 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 = 14 14 14 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36742.668 -36742.668 -37025.092 -37025.092 273.15 273.15 157703.3 157703.3 1912.8553 1912.8553 1000 -36452.627 -36452.627 -36728.099 -36728.099 266.42644 266.42644 158358.41 158358.41 -1191.9684 -1191.9684 Loop time of 20.2178 on 1 procs for 1000 steps with 8000 atoms Performance: 4.273 ns/day, 5.616 hours/ns, 49.461 timesteps/s, 395.692 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.879 | 19.879 | 19.879 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043828 | 0.043828 | 0.043828 | 0.0 | 0.22 Output | 0.00015792 | 0.00015792 | 0.00015792 | 0.0 | 0.00 Modify | 0.2651 | 0.2651 | 0.2651 | 0.0 | 1.31 Other | | 0.02926 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 488000 ave 488000 max 488000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488000 Ave neighs/atom = 61 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.508502743828, Press = -6.19991558010903 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36452.627 -36452.627 -36728.099 -36728.099 266.42644 266.42644 158358.41 158358.41 -1191.9684 -1191.9684 2000 -36439.184 -36439.184 -36723.247 -36723.247 274.73499 274.73499 158215.3 158215.3 243.80917 243.80917 Loop time of 22.3342 on 1 procs for 1000 steps with 8000 atoms Performance: 3.869 ns/day, 6.204 hours/ns, 44.774 timesteps/s, 358.195 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.988 | 21.988 | 21.988 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042886 | 0.042886 | 0.042886 | 0.0 | 0.19 Output | 8.7635e-05 | 8.7635e-05 | 8.7635e-05 | 0.0 | 0.00 Modify | 0.27372 | 0.27372 | 0.27372 | 0.0 | 1.23 Other | | 0.02914 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10267 ave 10267 max 10267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 484786 ave 484786 max 484786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 484786 Ave neighs/atom = 60.59825 Neighbor list builds = 0 Dangerous builds = 0 158224.110527654 LAMMPS calculation completed