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_ApostolMishin_2011_AlCu__SM_667696763561_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 4.0499946 4.0499946 4.0499946 Created orthogonal box = (0 0 0) to (40.499946 40.499946 40.499946) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.499946 40.499946 40.499946) create_atoms CPU = 0.001 seconds Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX84nwdW/AlCu.adp with DATE: 2011-06-20 Initial system volume: 66429.8590509824 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_667696763561_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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.143605, bins = 10 10 10 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) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13288.467 -13288.467 -13440 -13440 293.15 293.15 66429.859 66429.859 2436.4724 2436.4724 1000 -13137.628 -13137.628 -13290.607 -13290.607 295.94741 295.94741 67074.425 67074.425 983.94456 983.94456 Loop time of 18.2268 on 1 procs for 1000 steps with 4000 atoms Performance: 4.740 ns/day, 5.063 hours/ns, 54.864 timesteps/s, 219.458 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.041 | 18.041 | 18.041 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032863 | 0.032863 | 0.032863 | 0.0 | 0.18 Output | 0.00030417 | 0.00030417 | 0.00030417 | 0.0 | 0.00 Modify | 0.13526 | 0.13526 | 0.13526 | 0.0 | 0.74 Other | | 0.01775 | | | 0.10 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: 280000 ave 280000 max 280000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280000 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.536173068022, Press = 25.5318830193507 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13137.628 -13137.628 -13290.607 -13290.607 295.94741 295.94741 67074.425 67074.425 983.94456 983.94456 2000 -13135.094 -13135.094 -13288.36 -13288.36 296.50334 296.50334 67140.907 67140.907 149.82786 149.82786 Loop time of 17.6021 on 1 procs for 1000 steps with 4000 atoms Performance: 4.909 ns/day, 4.889 hours/ns, 56.811 timesteps/s, 227.245 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.412 | 17.412 | 17.412 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03068 | 0.03068 | 0.03068 | 0.0 | 0.17 Output | 6.0223e-05 | 6.0223e-05 | 6.0223e-05 | 0.0 | 0.00 Modify | 0.14138 | 0.14138 | 0.14138 | 0.0 | 0.80 Other | | 0.01805 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8048 ave 8048 max 8048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 279044 ave 279044 max 279044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279044 Ave neighs/atom = 69.761 Neighbor list builds = 0 Dangerous builds = 0 67149.7986267279 LAMMPS calculation completed ed