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 = 3.5239998 3.5239998 3.5239998 Created orthogonal box = (0 0 0) to (35.239998 35.239998 35.239998) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.239998 35.239998 35.239998) create_atoms CPU = 0.001 seconds Initial system volume: 43763.0530881035 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 = 8 8 8 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) = 8.385 | 8.385 | 8.385 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17587.791 -17587.791 -17760 -17760 333.15 333.15 43763.053 43763.053 4203.0509 4203.0509 1000 -17404.777 -17404.777 -17579.837 -17579.837 338.66596 338.66596 44427.561 44427.561 -2841.5698 -2841.5698 Loop time of 34.1233 on 1 procs for 1000 steps with 4000 atoms Performance: 2.532 ns/day, 9.479 hours/ns, 29.305 timesteps/s, 117.222 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 | 33.923 | 33.923 | 33.923 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043514 | 0.043514 | 0.043514 | 0.0 | 0.13 Output | 0.00023362 | 0.00023362 | 0.00023362 | 0.0 | 0.00 Modify | 0.13752 | 0.13752 | 0.13752 | 0.0 | 0.40 Other | | 0.01938 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496000 ave 496000 max 496000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496000 Ave neighs/atom = 124 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.468808242993, Press = -53.1080201612103 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17404.777 -17404.777 -17579.837 -17579.837 338.66596 338.66596 44427.561 44427.561 -2841.5698 -2841.5698 2000 -17411.352 -17411.352 -17585.593 -17585.593 337.08205 337.08205 44298.293 44298.293 1728.5052 1728.5052 Loop time of 34.8832 on 1 procs for 1000 steps with 4000 atoms Performance: 2.477 ns/day, 9.690 hours/ns, 28.667 timesteps/s, 114.668 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 | 34.707 | 34.707 | 34.707 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03286 | 0.03286 | 0.03286 | 0.0 | 0.09 Output | 9.5268e-05 | 9.5268e-05 | 9.5268e-05 | 0.0 | 0.00 Modify | 0.12836 | 0.12836 | 0.12836 | 0.0 | 0.37 Other | | 0.01479 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9431 ave 9431 max 9431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 499082 ave 499082 max 499082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499082 Ave neighs/atom = 124.7705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.296222654818, Press = 7.38556436050076 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.389 | 8.389 | 8.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17411.352 -17411.352 -17585.593 -17585.593 337.08205 337.08205 44298.293 44298.293 1728.5052 1728.5052 3000 -17416.429 -17416.429 -17586.187 -17586.187 328.40829 328.40829 44402.616 44402.616 -2710.7495 -2710.7495 Loop time of 35.5443 on 1 procs for 1000 steps with 4000 atoms Performance: 2.431 ns/day, 9.873 hours/ns, 28.134 timesteps/s, 112.535 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 | 35.372 | 35.372 | 35.372 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033977 | 0.033977 | 0.033977 | 0.0 | 0.10 Output | 0.00034773 | 0.00034773 | 0.00034773 | 0.0 | 0.00 Modify | 0.12544 | 0.12544 | 0.12544 | 0.0 | 0.35 Other | | 0.01267 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9487 ave 9487 max 9487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 500035 ave 500035 max 500035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 500035 Ave neighs/atom = 125.00875 Neighbor list builds = 0 Dangerous builds = 0 44346.930617126 LAMMPS calculation completed