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_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 3.8900001 3.8900001 3.8900001 Created orthogonal box = (0 0 0) to (38.900001 38.900001 38.900001) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (38.900001 38.900001 38.900001) create_atoms CPU = 0.001 seconds Initial system volume: 58863.8717328886 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_559286646876_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 = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, 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 -15408.467 -15408.467 -15560 -15560 293.15 293.15 58863.872 58863.872 2749.6049 2749.6049 1000 -15263.39 -15263.39 -15413.334 -15413.334 290.0767 290.0767 59521.941 59521.941 765.48014 765.48014 Loop time of 21.0062 on 1 procs for 1000 steps with 4000 atoms Performance: 4.113 ns/day, 5.835 hours/ns, 47.605 timesteps/s, 190.420 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 | 20.84 | 20.84 | 20.84 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029588 | 0.029588 | 0.029588 | 0.0 | 0.14 Output | 8.3006e-05 | 8.3006e-05 | 8.3006e-05 | 0.0 | 0.00 Modify | 0.1241 | 0.1241 | 0.1241 | 0.0 | 0.59 Other | | 0.01285 | | | 0.06 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 = 291.80859008233, Press = 29.8970380054228 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 -15263.39 -15263.39 -15413.334 -15413.334 290.0767 290.0767 59521.941 59521.941 765.48014 765.48014 2000 -15249.471 -15249.471 -15405.178 -15405.178 301.22701 301.22701 59532.457 59532.457 1660.978 1660.978 Loop time of 21.9624 on 1 procs for 1000 steps with 4000 atoms Performance: 3.934 ns/day, 6.101 hours/ns, 45.532 timesteps/s, 182.129 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 | 21.783 | 21.783 | 21.783 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030189 | 0.030189 | 0.030189 | 0.0 | 0.14 Output | 6.6335e-05 | 6.6335e-05 | 6.6335e-05 | 0.0 | 0.00 Modify | 0.13511 | 0.13511 | 0.13511 | 0.0 | 0.62 Other | | 0.01392 | | | 0.06 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: 397062 ave 397062 max 397062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397062 Ave neighs/atom = 99.2655 Neighbor list builds = 0 Dangerous builds = 0 59566.320506634 LAMMPS calculation completed d