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_ReaxFF_BroqvistKullgrenWolf_2015_CeO__SM_063950220736_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 4.8230753 4.8230753 4.8230753 Created orthogonal box = (0 0 0) to (48.230753 48.230753 48.230753) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (48.230753 48.230753 48.230753) create_atoms CPU = 0.001 seconds Initial system volume: 112194.642119274 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_063950220736_000#item-citation - pair reaxff command: doi:10.1016/j.parco.2011.08.005 - fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005 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: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 9 9 9 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 400.1 | 400.1 | 400.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -392003.77 -16998.892 -395021.39 -17129.749 253.15 253.15 112194.64 112194.64 1229.5018 1245.7927 1000 -388742.18 -16857.456 -391725.66 -16986.832 250.28628 250.28628 119895.28 119895.28 341.79821 346.32703 Loop time of 206.144 on 1 procs for 1000 steps with 4000 atoms Performance: 0.419 ns/day, 57.262 hours/ns, 4.851 timesteps/s, 19.404 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 | 186.01 | 186.01 | 186.01 | 0.0 | 90.23 Neigh | 0.29774 | 0.29774 | 0.29774 | 0.0 | 0.14 Comm | 0.033942 | 0.033942 | 0.033942 | 0.0 | 0.02 Output | 0.00038543 | 0.00038543 | 0.00038543 | 0.0 | 0.00 Modify | 19.782 | 19.782 | 19.782 | 0.0 | 9.60 Other | | 0.01676 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8334 ave 8334 max 8334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 586863 ave 586863 max 586863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586863 Ave neighs/atom = 146.71575 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 253.566574401288, Press = -5.90793616533811 Setting up Verlet run ... Unit style : real Current step : 1000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 399.3 | 399.3 | 399.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -388742.18 -16857.456 -391725.66 -16986.832 250.28628 250.28628 119895.28 119895.28 341.79821 346.32703 2000 -388457.07 -16845.093 -391496.16 -16976.88 254.95211 254.95211 120619.74 120619.74 54.212992 54.931314 Loop time of 207.914 on 1 procs for 1000 steps with 4000 atoms Performance: 0.416 ns/day, 57.754 hours/ns, 4.810 timesteps/s, 19.239 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 | 187.75 | 187.75 | 187.75 | 0.0 | 90.30 Neigh | 0.15017 | 0.15017 | 0.15017 | 0.0 | 0.07 Comm | 0.033144 | 0.033144 | 0.033144 | 0.0 | 0.02 Output | 6.4912e-05 | 6.4912e-05 | 6.4912e-05 | 0.0 | 0.00 Modify | 19.969 | 19.969 | 19.969 | 0.0 | 9.60 Other | | 0.01586 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 581724 ave 581724 max 581724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581724 Ave neighs/atom = 145.431 Neighbor list builds = 4 Dangerous builds = 0 120527.767346459 LAMMPS calculation completed