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_XuWangQian_2022_NiRh__SM_306597220004_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 3.8000005 3.8000005 3.8000005 Created orthogonal box = (0 0 0) to (38.000005 38.000005 38.000005) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (38.000005 38.000005 38.000005) create_atoms CPU = 0.001 seconds Initial system volume: 54872.0205274848 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_306597220004_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 = 8.8454711 ghost atom cutoff = 8.8454711 binsize = 4.4227355, bins = 9 9 9 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) = 7.79 | 7.79 | 7.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22827.791 -22827.791 -23000 -23000 333.15 333.15 54872.021 54872.021 3352.2443 3352.2443 1000 -22660.611 -22660.611 -22834.352 -22834.352 336.11382 336.11382 55242.926 55242.926 1072.4681 1072.4681 Loop time of 22.9325 on 1 procs for 1000 steps with 4000 atoms Performance: 3.768 ns/day, 6.370 hours/ns, 43.606 timesteps/s, 174.425 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.756 | 22.756 | 22.756 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030974 | 0.030974 | 0.030974 | 0.0 | 0.14 Output | 0.00020518 | 0.00020518 | 0.00020518 | 0.0 | 0.00 Modify | 0.12948 | 0.12948 | 0.12948 | 0.0 | 0.56 Other | | 0.0163 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400000 ave 400000 max 400000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400000 Ave neighs/atom = 100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 335.534773072976, Press = 77.1250573971882 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.79 | 7.79 | 7.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22660.611 -22660.611 -22834.352 -22834.352 336.11382 336.11382 55242.926 55242.926 1072.4681 1072.4681 2000 -22653.579 -22653.579 -22827.196 -22827.196 335.87487 335.87487 55280.748 55280.748 -319.47757 -319.47757 Loop time of 22.4908 on 1 procs for 1000 steps with 4000 atoms Performance: 3.842 ns/day, 6.247 hours/ns, 44.463 timesteps/s, 177.851 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.314 | 22.314 | 22.314 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02851 | 0.02851 | 0.02851 | 0.0 | 0.13 Output | 7.1093e-05 | 7.1093e-05 | 7.1093e-05 | 0.0 | 0.00 Modify | 0.13318 | 0.13318 | 0.13318 | 0.0 | 0.59 Other | | 0.01468 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406628 ave 406628 max 406628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406628 Ave neighs/atom = 101.657 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.471403349546, Press = 5.00203151193522 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.79 | 7.79 | 7.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22653.579 -22653.579 -22827.196 -22827.196 335.87487 335.87487 55280.748 55280.748 -319.47757 -319.47757 3000 -22644.743 -22644.743 -22813.858 -22813.858 327.16521 327.16521 55315.06 55315.06 -733.61314 -733.61314 Loop time of 22.2199 on 1 procs for 1000 steps with 4000 atoms Performance: 3.888 ns/day, 6.172 hours/ns, 45.005 timesteps/s, 180.019 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.055 | 22.055 | 22.055 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027751 | 0.027751 | 0.027751 | 0.0 | 0.12 Output | 7.9098e-05 | 7.9098e-05 | 7.9098e-05 | 0.0 | 0.00 Modify | 0.1249 | 0.1249 | 0.1249 | 0.0 | 0.56 Other | | 0.01187 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406880 ave 406880 max 406880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406880 Ave neighs/atom = 101.72 Neighbor list builds = 0 Dangerous builds = 0 55284.4901068645 LAMMPS calculation completed