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 = 4.8265378 4.8265378 4.8265378 Created orthogonal box = (0 0 0) to (48.265378 48.265378 48.265378) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (48.265378 48.265378 48.265378) create_atoms CPU = 0.000 seconds Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXUMo1ys/ffield_KIM.eim with DATE: 2010-08-31 Initial system volume: 112436.453933059 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 = 9.6064 ghost atom cutoff = 9.6064 binsize = 4.8032, bins = 11 11 11 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) = 3.444 | 3.444 | 3.444 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -1393.6189 -1393.6189 -1479.7019 -1479.7019 333.15 333.15 112436.45 112436.45 817.7676 817.7676 1000 -1309.795 -1309.795 -1396.8582 -1396.8582 336.94362 336.94362 116506.51 116506.51 -115.99474 -115.99474 Loop time of 4.77294 on 1 procs for 1000 steps with 2000 atoms Performance: 18.102 ns/day, 1.326 hours/ns, 209.515 timesteps/s, 419.029 katom-step/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6418 | 4.6418 | 4.6418 | 0.0 | 97.25 Neigh | 0.015171 | 0.015171 | 0.015171 | 0.0 | 0.32 Comm | 0.016882 | 0.016882 | 0.016882 | 0.0 | 0.35 Output | 9.3856e-05 | 9.3856e-05 | 9.3856e-05 | 0.0 | 0.00 Modify | 0.092875 | 0.092875 | 0.092875 | 0.0 | 1.95 Other | | 0.006097 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3201 ave 3201 max 3201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60067 ave 60067 max 60067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60067 Ave neighs/atom = 30.0335 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 332.041898306972, Press = 9.88491118317541 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -1309.795 -1309.795 -1396.8582 -1396.8582 336.94362 336.94362 116506.51 116506.51 -115.99474 -115.99474 2000 -1317.9618 -1317.9618 -1400.8174 -1400.8174 320.66009 320.66009 116946.14 116946.14 -253.5782 -253.5782 Loop time of 3.51316 on 1 procs for 1000 steps with 2000 atoms Performance: 24.593 ns/day, 0.976 hours/ns, 284.644 timesteps/s, 569.288 katom-step/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3925 | 3.3925 | 3.3925 | 0.0 | 96.57 Neigh | 0.013506 | 0.013506 | 0.013506 | 0.0 | 0.38 Comm | 0.012645 | 0.012645 | 0.012645 | 0.0 | 0.36 Output | 6.4341e-05 | 6.4341e-05 | 6.4341e-05 | 0.0 | 0.00 Modify | 0.088849 | 0.088849 | 0.088849 | 0.0 | 2.53 Other | | 0.005571 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3357 ave 3357 max 3357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60486 ave 60486 max 60486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60486 Ave neighs/atom = 30.243 Neighbor list builds = 5 Dangerous builds = 0 116577.179792375 LAMMPS calculation completed