LAMMPS (23 Jun 2022) 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 23 Jun 2022 # Created triclinic box = (0 0 0) to (5.40534 5.39517 5.32386) with tilt (0.0241155 -0.0520891 0.00914509) 1 by 1 by 1 MPI processor grid Scanning dump file ... Reading snapshot from dump file ... triclinic box = (0 0 0) to (5.40534 5.39517 5.32386) with tilt (0.0241155 -0.0520891 0.00914509) 0 atoms before read 8 atoms in snapshot 0 atoms purged 0 atoms replaced 0 atoms trimmed 8 atoms added 8 atoms after read 8 atoms in group all Changing box ... triclinic box = (0 0 0) to (5.40534 5.39517 5.32386) with tilt (0.0241155 -0.0520891 0.00914509) triclinic box = (0 0 0) to (5.40534 5.39517 5.32386) with tilt (0.0241155 -0.0520891 0.00914509) triclinic box = (0 0 0) to (5.40534 5.39517 5.32386) with tilt (0.0241155 -0.0520891 0.00914509) triclinic box = (0 0 0) to (5.40534 5.39517 5.32386) with tilt (0.0241155 -0.0520891 0.00914509) triclinic box = (0 0 0) to (5.40534 5.39517 5.32386) with tilt (0.0241155 -0.0520891 0.00914509) triclinic box = (0 0 0) to (5.40534 5.39517 5.32386) with tilt (0.0241155 -0.0520891 0.00914509) 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) CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_714124634215_000#item-citation - pair reaxff command: - fix qeq/reaxff command: The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/nsq/newtoff/ghost stencil: none bin: none (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) = 51.94 | 51.94 | 51.94 Mbytes v_pe_metal -35.486835 Loop time of 2.415e-06 on 1 procs for 0 steps with 8 atoms 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.415e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1258 ave 1258 max 1258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2890 ave 2890 max 2890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2890 Ave neighs/atom = 361.25 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00