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_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 2.8367132 2.8367132 2.8367132 Created orthogonal box = (0 0 0) to (28.367132 28.367132 28.367132) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.367132 28.367132 28.367132) create_atoms CPU = 0.000 seconds WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:98) WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:98) Reading potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXEOJ4Dh/ffield.reax.Fe_O_C_H with DATE: 2011-02-18 Initial system volume: 22826.8651204268 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_222964216001_001#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 = 5 5 5 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) = 362.2 | 362.2 | 362.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -205244.81 -8900.2573 -206872.41 -8970.8368 273.15 273.15 22826.865 22826.865 3259.3684 3302.5551 1000 -203478.9 -8823.68 -205146.73 -8896.004 279.90128 279.90128 22879.478 22879.478 -1749.6011 -1772.7833 Loop time of 203.187 on 1 procs for 1000 steps with 2000 atoms Performance: 0.425 ns/day, 56.441 hours/ns, 4.922 timesteps/s, 9.843 katom-step/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.22 | 160.22 | 160.22 | 0.0 | 78.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07931 | 0.07931 | 0.07931 | 0.0 | 0.04 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.00 Modify | 42.87 | 42.87 | 42.87 | 0.0 | 21.10 Other | | 0.0147 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 854124 ave 854124 max 854124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 854124 Ave neighs/atom = 427.062 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.590971168623, Press = -24.7145925573155 Setting up Verlet run ... Unit style : real Current step : 1000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 363.4 | 363.4 | 363.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -203478.9 -8823.68 -205146.73 -8896.004 279.90128 279.90128 22879.478 22879.478 -1749.6011 -1772.7833 2000 -203628.07 -8830.1486 -205293.78 -8902.381 279.54687 279.54687 22854.38 22854.38 157.57794 159.66585 Loop time of 298.942 on 1 procs for 1000 steps with 2000 atoms Performance: 0.289 ns/day, 83.039 hours/ns, 3.345 timesteps/s, 6.690 katom-step/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.31 | 234.31 | 234.31 | 0.0 | 78.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23712 | 0.23712 | 0.23712 | 0.0 | 0.08 Output | 6.1686e-05 | 6.1686e-05 | 6.1686e-05 | 0.0 | 0.00 Modify | 64.379 | 64.379 | 64.379 | 0.0 | 21.54 Other | | 0.01461 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 872803 ave 872803 max 872803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 872803 Ave neighs/atom = 436.4015 Neighbor list builds = 0 Dangerous builds = 0 22852.4070272028 LAMMPS calculation completed