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 = 5.0993932 5.0993932 5.0993932 Created orthogonal box = (0 0 0) to (50.993932 50.993932 50.993932) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (50.993932 50.993932 50.993932) create_atoms CPU = 0.000 seconds Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXAUb0au/ffield_KIM.eim with DATE: 2010-08-31 Initial system volume: 132603.659654953 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 = 9.8702 ghost atom cutoff = 9.8702 binsize = 4.9351, 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 -1804.8904 -1804.8904 -1875.47 -1875.47 273.15 273.15 132603.66 132603.66 568.51619 568.51619 1000 -1726.1113 -1726.1113 -1798.7291 -1798.7291 281.03844 281.03844 135315.51 135315.51 -156.58283 -156.58283 Loop time of 3.05919 on 1 procs for 1000 steps with 2000 atoms Performance: 28.243 ns/day, 0.850 hours/ns, 326.884 timesteps/s, 653.767 katom-step/s 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9541 | 2.9541 | 2.9541 | 0.0 | 96.56 Neigh | 0.021283 | 0.021283 | 0.021283 | 0.0 | 0.70 Comm | 0.012721 | 0.012721 | 0.012721 | 0.0 | 0.42 Output | 0.00010664 | 0.00010664 | 0.00010664 | 0.0 | 0.00 Modify | 0.065274 | 0.065274 | 0.065274 | 0.0 | 2.13 Other | | 0.005706 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2971 ave 2971 max 2971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58560 ave 58560 max 58560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58560 Ave neighs/atom = 29.28 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 273.974042605664, Press = -11.1855483058143 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.445 | 3.445 | 3.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -1726.1113 -1726.1113 -1798.7291 -1798.7291 281.03844 281.03844 135315.51 135315.51 -156.58283 -156.58283 2000 -1733.4464 -1733.4464 -1802.1178 -1802.1178 265.76544 265.76544 135289.59 135289.59 -243.43516 -243.43516 Loop time of 4.29667 on 1 procs for 1000 steps with 2000 atoms Performance: 20.109 ns/day, 1.194 hours/ns, 232.738 timesteps/s, 465.476 katom-step/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1841 | 4.1841 | 4.1841 | 0.0 | 97.38 Neigh | 0.018516 | 0.018516 | 0.018516 | 0.0 | 0.43 Comm | 0.021133 | 0.021133 | 0.021133 | 0.0 | 0.49 Output | 5.1838e-05 | 5.1838e-05 | 5.1838e-05 | 0.0 | 0.00 Modify | 0.067303 | 0.067303 | 0.067303 | 0.0 | 1.57 Other | | 0.005525 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2986 ave 2986 max 2986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58488 ave 58488 max 58488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58488 Ave neighs/atom = 29.244 Neighbor list builds = 8 Dangerous builds = 0 135073.192754334 LAMMPS calculation completed d