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_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 # For Simulator : LAMMPS 8 Feb 2023 # Running on : LAMMPS 23 Jun 2022 # Created triclinic box = (0 0 0) to (3.06012 3.04816 3.18767) with tilt (0.0717679 -0.18508 -0.0207505) 1 by 1 by 1 MPI processor grid Scanning dump file ... Reading snapshot from dump file ... triclinic box = (0 0 0) to (3.06012 3.04816 3.18767) with tilt (0.0717679 -0.18508 -0.0207505) 0 atoms before read 2 atoms in snapshot 0 atoms purged 0 atoms replaced 0 atoms trimmed 2 atoms added 2 atoms after read 2 atoms in group all Changing box ... triclinic box = (0 0 0) to (3.06012 3.04816 3.18767) with tilt (0.0717679 -0.18508 -0.0207505) triclinic box = (0 0 0) to (3.06012 3.04816 3.18767) with tilt (0.0717679 -0.18508 -0.0207505) triclinic box = (0 0 0) to (3.06012 3.04816 3.18767) with tilt (0.0717679 -0.18508 -0.0207505) triclinic box = (0 0 0) to (3.06012 3.04816 3.18767) with tilt (0.0717679 -0.18508 -0.0207505) triclinic box = (0 0 0) to (3.06012 3.04816 3.18767) with tilt (0.0717679 -0.18508 -0.0207505) triclinic box = (0 0 0) to (3.06012 3.04816 3.18767) with tilt (0.0717679 -0.18508 -0.0207505) Setting atom values ... 2 settings made for charge 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_154093256665_000#item-citation 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) PPPM initialization ... WARNING: System is not charge neutral, net charge = 4.8 (src/kspace.cpp:327) using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3728913 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 1.95631e-05 estimated relative force accuracy = 1.3585821e-06 using double precision KISS FFT 3d grid and FFT values/proc = 6859 512 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair buck/coul/long, perpetual attributes: half, newton on pair build: half/nsq/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.866 | 5.866 | 5.866 Mbytes v_pe_metal -97.25959 Loop time of 2.344e-06 on 1 procs for 0 steps with 2 atoms 85.3% 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 Kspace | 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 | | 2.344e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1239 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 503 ave 503 max 503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 503 Ave neighs/atom = 251.5 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00