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_WangXuQian_2021_AuRh__SM_066295357485_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 3.7999997 3.7999997 3.7999997 Created orthogonal box = (0 0 0) to (37.999997 37.999997 37.999997) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (37.999997 37.999997 37.999997) create_atoms CPU = 0.001 seconds Initial system volume: 54871.9850239767 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_066295357485_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 = 9.3498742 ghost atom cutoff = 9.3498742 binsize = 4.6749371, 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) = 8.171 | 8.171 | 8.171 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 54871.985 54871.985 3352.1802 3352.1802 1000 -22650.586 -22650.586 -22818.798 -22818.798 325.41658 325.41658 55419.362 55419.362 173.58561 173.58561 Loop time of 30.9929 on 1 procs for 1000 steps with 4000 atoms Performance: 2.788 ns/day, 8.609 hours/ns, 32.265 timesteps/s, 129.062 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 | 30.826 | 30.826 | 30.826 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029911 | 0.029911 | 0.029911 | 0.0 | 0.10 Output | 0.00013402 | 0.00013402 | 0.00013402 | 0.0 | 0.00 Modify | 0.12189 | 0.12189 | 0.12189 | 0.0 | 0.39 Other | | 0.01509 | | | 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: 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 = 330.842113851279, Press = -21.9829202484594 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.171 | 8.171 | 8.171 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22650.586 -22650.586 -22818.798 -22818.798 325.41658 325.41658 55419.362 55419.362 173.58561 173.58561 2000 -22653.368 -22653.368 -22825.243 -22825.243 332.50261 332.50261 55428.573 55428.573 -1336.1859 -1336.1859 Loop time of 36.7299 on 1 procs for 1000 steps with 4000 atoms Performance: 2.352 ns/day, 10.203 hours/ns, 27.226 timesteps/s, 108.903 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 | 36.527 | 36.527 | 36.527 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034247 | 0.034247 | 0.034247 | 0.0 | 0.09 Output | 8.006e-05 | 8.006e-05 | 8.006e-05 | 0.0 | 0.00 Modify | 0.14963 | 0.14963 | 0.14963 | 0.0 | 0.41 Other | | 0.01906 | | | 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: 474510 ave 474510 max 474510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474510 Ave neighs/atom = 118.6275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.966276668491, Press = -6.03472371434742 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.171 | 8.171 | 8.171 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22653.368 -22653.368 -22825.243 -22825.243 332.50261 332.50261 55428.573 55428.573 -1336.1859 -1336.1859 3000 -22644.041 -22644.041 -22818.228 -22818.228 336.97738 336.97738 55464.812 55464.812 -1915.3936 -1915.3936 Loop time of 32.8122 on 1 procs for 1000 steps with 4000 atoms Performance: 2.633 ns/day, 9.115 hours/ns, 30.476 timesteps/s, 121.906 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 | 32.654 | 32.654 | 32.654 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028672 | 0.028672 | 0.028672 | 0.0 | 0.09 Output | 0.00015915 | 0.00015915 | 0.00015915 | 0.0 | 0.00 Modify | 0.11779 | 0.11779 | 0.11779 | 0.0 | 0.36 Other | | 0.01121 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8199 ave 8199 max 8199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474258 ave 474258 max 474258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474258 Ave neighs/atom = 118.5645 Neighbor list builds = 0 Dangerous builds = 0 55406.5923424626 LAMMPS calculation completed