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 = 3.5239994 3.5239994 3.5239994 Created orthogonal box = (0 0 0) to (35.239994 35.239994 35.239994) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.239994 35.239994 35.239994) create_atoms CPU = 0.001 seconds Initial system volume: 43763.0392092666 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 = 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 43763.039 43763.039 4203.097 4203.097 1000 -17404.776 -17404.776 -17579.837 -17579.837 338.66576 338.66576 44427.598 44427.598 -2843.0115 -2843.0115 Loop time of 34.2334 on 1 procs for 1000 steps with 4000 atoms Performance: 2.524 ns/day, 9.509 hours/ns, 29.211 timesteps/s, 116.845 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 | 34.049 | 34.049 | 34.049 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040661 | 0.040661 | 0.040661 | 0.0 | 0.12 Output | 8.9868e-05 | 8.9868e-05 | 8.9868e-05 | 0.0 | 0.00 Modify | 0.12807 | 0.12807 | 0.12807 | 0.0 | 0.37 Other | | 0.01558 | | | 0.05 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 = 333.468820265164, Press = -53.1299626292701 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17404.776 -17404.776 -17579.837 -17579.837 338.66576 338.66576 44427.598 44427.598 -2843.0115 -2843.0115 2000 -17411.213 -17411.213 -17585.714 -17585.714 337.58504 337.58504 44297.513 44297.513 1745.3164 1745.3164 Loop time of 34.8372 on 1 procs for 1000 steps with 4000 atoms Performance: 2.480 ns/day, 9.677 hours/ns, 28.705 timesteps/s, 114.820 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 | 34.668 | 34.668 | 34.668 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035427 | 0.035427 | 0.035427 | 0.0 | 0.10 Output | 7.5812e-05 | 7.5812e-05 | 7.5812e-05 | 0.0 | 0.00 Modify | 0.12096 | 0.12096 | 0.12096 | 0.0 | 0.35 Other | | 0.01254 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10159 ave 10159 max 10159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 510240 ave 510240 max 510240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510240 Ave neighs/atom = 127.56 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.236389918024, Press = 7.56859721788246 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.387 | 8.387 | 8.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17411.213 -17411.213 -17585.714 -17585.714 337.58504 337.58504 44297.513 44297.513 1745.3164 1745.3164 3000 -17417.091 -17417.091 -17585.864 -17585.864 326.50278 326.50278 44380.363 44380.363 -1798.9288 -1798.9288 Loop time of 35.7772 on 1 procs for 1000 steps with 4000 atoms Performance: 2.415 ns/day, 9.938 hours/ns, 27.951 timesteps/s, 111.803 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 | 35.6 | 35.6 | 35.6 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036832 | 0.036832 | 0.036832 | 0.0 | 0.10 Output | 0.000403 | 0.000403 | 0.000403 | 0.0 | 0.00 Modify | 0.12633 | 0.12633 | 0.12633 | 0.0 | 0.35 Other | | 0.01326 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10182 ave 10182 max 10182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 511963 ave 511963 max 511963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511963 Ave neighs/atom = 127.99075 Neighbor list builds = 0 Dangerous builds = 0 44346.8868943428 LAMMPS calculation completed