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_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 3.8898501 3.8898501 3.8898501 Created orthogonal box = (0 0 0) to (38.898501 38.898501 38.898501) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (38.898501 38.898501 38.898501) create_atoms CPU = 0.000 seconds Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXempomX/ffield_KIM.eim with DATE: 2010-08-31 Initial system volume: 58857.0648024093 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_259779394709_001#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 = 9.0637 ghost atom cutoff = 9.0637 binsize = 4.53185, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, 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) = 3.878 | 3.878 | 3.878 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -3281.1707 -3281.1707 -3351.7502 -3351.7502 273.15 273.15 58857.065 58857.065 1280.8501 1280.8501 1000 -3210.7223 -3210.7223 -3281.0796 -3281.0796 272.28992 272.28992 59519.061 59519.061 92.058568 92.058568 Loop time of 5.68471 on 1 procs for 1000 steps with 2000 atoms Performance: 15.199 ns/day, 1.579 hours/ns, 175.911 timesteps/s, 351.821 katom-step/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5863 | 5.5863 | 5.5863 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016514 | 0.016514 | 0.016514 | 0.0 | 0.29 Output | 9.9677e-05 | 9.9677e-05 | 9.9677e-05 | 0.0 | 0.00 Modify | 0.075748 | 0.075748 | 0.075748 | 0.0 | 1.33 Other | | 0.006047 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112000 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.801704294026, Press = 6.06568999798361 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.878 | 3.878 | 3.878 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -3210.7223 -3210.7223 -3281.0796 -3281.0796 272.28992 272.28992 59519.061 59519.061 92.058568 92.058568 2000 -3207.5688 -3207.5688 -3279.5771 -3279.5771 278.67971 278.67971 59646.633 59646.633 -392.76572 -392.76572 Loop time of 9.58186 on 1 procs for 1000 steps with 2000 atoms Performance: 9.017 ns/day, 2.662 hours/ns, 104.364 timesteps/s, 208.728 katom-step/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4527 | 9.4527 | 9.4527 | 0.0 | 98.65 Neigh | 0.010219 | 0.010219 | 0.010219 | 0.0 | 0.11 Comm | 0.027583 | 0.027583 | 0.027583 | 0.0 | 0.29 Output | 7.1114e-05 | 7.1114e-05 | 7.1114e-05 | 0.0 | 0.00 Modify | 0.084175 | 0.084175 | 0.084175 | 0.0 | 0.88 Other | | 0.007064 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110998 ave 110998 max 110998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110998 Ave neighs/atom = 55.499 Neighbor list builds = 3 Dangerous builds = 0 59543.4855799967 LAMMPS calculation completed ed leted