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_IslamOstadhosseinBorodin_2015_LiS__SM_058492438145_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 3.4381878 3.4381878 3.4381878 Created orthogonal box = (0 0 0) to (34.381878 34.381878 34.381878) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (34.381878 34.381878 34.381878) create_atoms CPU = 0.000 seconds WARNING: Van der Waals parameters for element LI indicate inner wall+shielding, but earlier atoms indicate a different van der Waals method. This may cause division-by-zero errors. Keeping van der Waals setting for earlier atoms. (src/REAXFF/reaxff_ffield.cpp:251) Initial system volume: 40643.2846693283 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_058492438145_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 = 6 6 6 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) = 247.6 | 247.6 | 247.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -73661.733 -3194.275 -75408.508 -3270.0224 293.15 293.15 40643.285 40643.285 1964.6178 1990.649 1000 -71802.413 -3113.6473 -73549.647 -3189.4145 293.22711 293.22711 40618.128 40618.128 -508.80294 -515.54457 Loop time of 150.669 on 1 procs for 1000 steps with 2000 atoms Performance: 0.573 ns/day, 41.853 hours/ns, 6.637 timesteps/s, 13.274 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 | 135.61 | 135.61 | 135.61 | 0.0 | 90.00 Neigh | 0.76763 | 0.76763 | 0.76763 | 0.0 | 0.51 Comm | 0.033475 | 0.033475 | 0.033475 | 0.0 | 0.02 Output | 0.00021324 | 0.00021324 | 0.00021324 | 0.0 | 0.00 Modify | 14.246 | 14.246 | 14.246 | 0.0 | 9.45 Other | | 0.01351 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7764 ave 7764 max 7764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 462068 ave 462068 max 462068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462068 Ave neighs/atom = 231.034 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 292.167527278161, Press = 44.2378584061293 Setting up Verlet run ... Unit style : real Current step : 1000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.5 | 248.5 | 248.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -71802.413 -3113.6473 -73549.647 -3189.4145 293.22711 293.22711 40618.128 40618.128 -508.80294 -515.54457 2000 -71832.931 -3114.9707 -73560.674 -3189.8927 289.95587 289.95587 40314.062 40314.062 946.44531 958.98571 Loop time of 160.123 on 1 procs for 1000 steps with 2000 atoms Performance: 0.540 ns/day, 44.479 hours/ns, 6.245 timesteps/s, 12.490 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.19 | 144.19 | 144.19 | 0.0 | 90.05 Neigh | 0.90104 | 0.90104 | 0.90104 | 0.0 | 0.56 Comm | 0.034833 | 0.034833 | 0.034833 | 0.0 | 0.02 Output | 8.4769e-05 | 8.4769e-05 | 8.4769e-05 | 0.0 | 0.00 Modify | 14.98 | 14.98 | 14.98 | 0.0 | 9.36 Other | | 0.01419 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7737 ave 7737 max 7737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461433 ave 461433 max 461433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461433 Ave neighs/atom = 230.7165 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 292.716155272527, Press = 6.24824047646501 Setting up Verlet run ... Unit style : real Current step : 2000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -71832.931 -3114.9707 -73560.674 -3189.8927 289.95587 289.95587 40314.062 40314.062 946.44531 958.98571 3000 -71797.835 -3113.4488 -73542.319 -3189.0967 292.76539 292.76539 40604.652 40604.652 -238.16333 -241.319 Loop time of 155.837 on 1 procs for 1000 steps with 2000 atoms Performance: 0.554 ns/day, 43.288 hours/ns, 6.417 timesteps/s, 12.834 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 | 139.81 | 139.81 | 139.81 | 0.0 | 89.72 Neigh | 0.91905 | 0.91905 | 0.91905 | 0.0 | 0.59 Comm | 0.042225 | 0.042225 | 0.042225 | 0.0 | 0.03 Output | 9.7363e-05 | 9.7363e-05 | 9.7363e-05 | 0.0 | 0.00 Modify | 15.044 | 15.044 | 15.044 | 0.0 | 9.65 Other | | 0.0177 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7687 ave 7687 max 7687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460624 ave 460624 max 460624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460624 Ave neighs/atom = 230.312 Neighbor list builds = 21 Dangerous builds = 0 40532.5528108464 LAMMPS calculation completed