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 (10.4623 9.10902 10.6008) with tilt (-5.17702 -0.273433 0.71284) 1 by 1 by 1 MPI processor grid Scanning dump file ... Reading snapshot from dump file ... triclinic box = (0 0 0) to (10.4623 9.10902 10.6008) with tilt (-5.17702 -0.273433 0.71284) 0 atoms before read 64 atoms in snapshot 0 atoms purged 0 atoms replaced 0 atoms trimmed 64 atoms added 64 atoms after read 64 atoms in group all Changing box ... triclinic box = (0 0 0) to (10.4623 9.10902 10.6008) with tilt (-5.17702 -0.273433 0.71284) triclinic box = (0 0 0) to (10.4623 9.10902 10.6008) with tilt (-5.17702 -0.273433 0.71284) triclinic box = (0 0 0) to (10.4623 9.10902 10.6008) with tilt (-5.17702 -0.273433 0.71284) triclinic box = (0 0 0) to (10.4623 9.10902 10.6008) with tilt (-5.17702 -0.273433 0.71284) triclinic box = (0 0 0) to (10.4623 9.10902 10.6008) with tilt (-5.17702 -0.273433 0.71284) triclinic box = (0 0 0) to (10.4623 9.10902 10.6008) with tilt (-5.17702 -0.273433 0.71284) Setting atom values ... 64 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 = 153.6 (src/kspace.cpp:327) using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.34839679 grid = 18 24 18 stencil order = 5 estimated absolute RMS force accuracy = 9.9913357e-05 estimated relative force accuracy = 6.9385986e-06 using double precision KISS FFT 3d grid and FFT values/proc = 25515 7776 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) = 7.474 | 7.474 | 7.474 Mbytes v_pe_metal -2944.1154 Loop time of 1.704e-06 on 1 procs for 0 steps with 64 atoms 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 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 | | 1.704e-06 | | |100.00 Nlocal: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2861 ave 2861 max 2861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 229.53125 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00