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 = 4.3732796 4.3732796 4.3732796 Created orthogonal box = (0 0 0) to (43.732796 43.732796 43.732796) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (43.732796 43.732796 43.732796) create_atoms CPU = 0.001 seconds Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXvuHg7T/ffield_KIM.eim with DATE: 2010-08-31 Initial system volume: 83641.4872647877 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 = 9.4144 ghost atom cutoff = 9.4144 binsize = 4.7072, bins = 10 10 10 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) = 3.499 | 3.499 | 3.499 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -2189.86 -2189.86 -2265.6074 -2265.6074 293.15 293.15 83641.487 83641.487 967.30737 967.30737 1000 -2108.9963 -2108.9963 -2182.3537 -2182.3537 283.90041 283.90041 85179.326 85179.326 -149.79681 -149.79681 Loop time of 7.47584 on 1 procs for 1000 steps with 2000 atoms Performance: 11.557 ns/day, 2.077 hours/ns, 133.764 timesteps/s, 267.528 katom-step/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2266 | 7.2266 | 7.2266 | 0.0 | 96.67 Neigh | 0.052938 | 0.052938 | 0.052938 | 0.0 | 0.71 Comm | 0.027354 | 0.027354 | 0.027354 | 0.0 | 0.37 Output | 8.4508e-05 | 8.4508e-05 | 8.4508e-05 | 0.0 | 0.00 Modify | 0.15104 | 0.15104 | 0.15104 | 0.0 | 2.02 Other | | 0.01781 | | | 0.24 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: 70661 ave 70661 max 70661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70661 Ave neighs/atom = 35.3305 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 292.976675021276, Press = 28.6605265474961 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.499 | 3.499 | 3.499 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -2108.9963 -2108.9963 -2182.3537 -2182.3537 283.90041 283.90041 85179.326 85179.326 -149.79681 -149.79681 2000 -2109.4885 -2109.4885 -2185.4805 -2185.4805 294.09684 294.09684 85097.324 85097.324 -48.559834 -48.559834 Loop time of 5.11776 on 1 procs for 1000 steps with 2000 atoms Performance: 16.882 ns/day, 1.422 hours/ns, 195.398 timesteps/s, 390.796 katom-step/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9512 | 4.9512 | 4.9512 | 0.0 | 96.75 Neigh | 0.037488 | 0.037488 | 0.037488 | 0.0 | 0.73 Comm | 0.029159 | 0.029159 | 0.029159 | 0.0 | 0.57 Output | 9.1722e-05 | 9.1722e-05 | 9.1722e-05 | 0.0 | 0.00 Modify | 0.091028 | 0.091028 | 0.091028 | 0.0 | 1.78 Other | | 0.008753 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70506 ave 70506 max 70506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70506 Ave neighs/atom = 35.253 Neighbor list builds = 11 Dangerous builds = 0 85063.9510198577 LAMMPS calculation completed