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_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 5.526318 5.526318 5.526318 Created orthogonal box = (0 0 0) to (55.26318 55.26318 55.26318) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (55.26318 55.26318 55.26318) create_atoms CPU = 0.001 seconds WARNING: Van der Waals parameters for element SI 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) WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:296) Initial system volume: 168774.809224151 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_714124634215_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 = 10 10 10 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) = 443 | 443 | 443 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -308455.96 -13375.916 -312188.79 -13537.787 313.15 313.15 168774.81 168774.81 1011.0097 1024.4055 1000 -304421.33 -13200.958 -308243.62 -13366.708 320.65495 320.65495 169697.52 169697.52 -419.58099 -425.14044 Loop time of 163.356 on 1 procs for 1000 steps with 4000 atoms Performance: 0.529 ns/day, 45.377 hours/ns, 6.122 timesteps/s, 24.486 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.51 | 149.51 | 149.51 | 0.0 | 91.53 Neigh | 0.27667 | 0.27667 | 0.27667 | 0.0 | 0.17 Comm | 0.043982 | 0.043982 | 0.043982 | 0.0 | 0.03 Output | 0.00012074 | 0.00012074 | 0.00012074 | 0.0 | 0.00 Modify | 13.501 | 13.501 | 13.501 | 0.0 | 8.26 Other | | 0.02159 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 420452 ave 420452 max 420452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 420452 Ave neighs/atom = 105.113 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 313.241153404673, Press = 8.02322115751772 Setting up Verlet run ... Unit style : real Current step : 1000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 442.7 | 442.7 | 442.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -304421.33 -13200.958 -308243.62 -13366.708 320.65495 320.65495 169697.52 169697.52 -419.58099 -425.14044 2000 -304492.69 -13204.053 -308241.07 -13366.598 314.45505 314.45505 169589.43 169589.43 -87.133712 -88.288234 Loop time of 158.438 on 1 procs for 1000 steps with 4000 atoms Performance: 0.545 ns/day, 44.010 hours/ns, 6.312 timesteps/s, 25.247 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.89 | 144.89 | 144.89 | 0.0 | 91.45 Neigh | 0.30526 | 0.30526 | 0.30526 | 0.0 | 0.19 Comm | 0.04395 | 0.04395 | 0.04395 | 0.0 | 0.03 Output | 6.7747e-05 | 6.7747e-05 | 6.7747e-05 | 0.0 | 0.00 Modify | 13.178 | 13.178 | 13.178 | 0.0 | 8.32 Other | | 0.0204 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 420503 ave 420503 max 420503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 420503 Ave neighs/atom = 105.12575 Neighbor list builds = 10 Dangerous builds = 0 169582.91482425 LAMMPS calculation completed d d