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_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 2.9761098 2.9761098 2.9761098 Created orthogonal box = (0 0 0) to (29.761098 29.761098 29.761098) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (29.761098 29.761098 29.761098) 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-XXXXXXXB9WUH/ffield.reax.V_O_C_H with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:296) Initial system volume: 26360.0879100994 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_429148913211_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) = 357.4 | 357.4 | 357.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -257586.07 -11169.989 -259094.5 -11235.401 253.15 253.15 26360.088 26360.088 2615.919 2650.5799 1000 -256116.86 -11106.278 -257622.46 -11171.567 252.67506 252.67506 26444.818 26444.818 -2858.5593 -2896.4353 Loop time of 152.574 on 1 procs for 1000 steps with 2000 atoms Performance: 0.566 ns/day, 42.382 hours/ns, 6.554 timesteps/s, 13.108 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 | 119.18 | 119.18 | 119.18 | 0.0 | 78.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045432 | 0.045432 | 0.045432 | 0.0 | 0.03 Output | 0.0001422 | 0.0001422 | 0.0001422 | 0.0 | 0.00 Modify | 33.334 | 33.334 | 33.334 | 0.0 | 21.85 Other | | 0.01517 | | | 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: 745107 ave 745107 max 745107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 745107 Ave neighs/atom = 372.5535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.397299385774, Press = -54.66681567421 Setting up Verlet run ... Unit style : real Current step : 1000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 357.5 | 357.5 | 357.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -256116.86 -11106.278 -257622.46 -11171.567 252.67506 252.67506 26444.818 26444.818 -2858.5593 -2896.4353 2000 -256108.77 -11105.927 -257575.42 -11169.527 246.13859 246.13859 26399.138 26399.138 2059.4527 2086.7405 Loop time of 156.111 on 1 procs for 1000 steps with 2000 atoms Performance: 0.553 ns/day, 43.364 hours/ns, 6.406 timesteps/s, 12.811 katom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.73 | 123.73 | 123.73 | 0.0 | 79.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044006 | 0.044006 | 0.044006 | 0.0 | 0.03 Output | 7.977e-05 | 7.977e-05 | 7.977e-05 | 0.0 | 0.00 Modify | 32.32 | 32.32 | 32.32 | 0.0 | 20.70 Other | | 0.01551 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10623 ave 10623 max 10623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746493 ave 746493 max 746493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746493 Ave neighs/atom = 373.2465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.951357973996, Press = 7.14536450738696 Setting up Verlet run ... Unit style : real Current step : 2000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 357.5 | 357.5 | 357.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -256108.77 -11105.927 -257575.42 -11169.527 246.13859 246.13859 26399.138 26399.138 2059.4527 2086.7405 3000 -256117.44 -11106.303 -257639.22 -11172.294 255.39062 255.39062 26432.57 26432.57 -1501.1359 -1521.0259 Loop time of 156.315 on 1 procs for 1000 steps with 2000 atoms Performance: 0.553 ns/day, 43.421 hours/ns, 6.397 timesteps/s, 12.795 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 | 123.28 | 123.28 | 123.28 | 0.0 | 78.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050191 | 0.050191 | 0.050191 | 0.0 | 0.03 Output | 7.433e-05 | 7.433e-05 | 7.433e-05 | 0.0 | 0.00 Modify | 32.967 | 32.967 | 32.967 | 0.0 | 21.09 Other | | 0.01682 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10640 ave 10640 max 10640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746742 ave 746742 max 746742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746742 Ave neighs/atom = 373.371 Neighbor list builds = 0 Dangerous builds = 0 26419.541118174 LAMMPS calculation completed eted