LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 # For Simulator : LAMMPS 29 Oct 2020 # Running on : LAMMPS 24 Dec 2020 # Created triclinic box = (0.0000000 0.0000000 0.0000000) to (5.0593200 5.4412900 5.2409200) with tilt (0.22451200 0.32740100 0.68897200) 1 by 1 by 1 MPI processor grid Scanning dump file ... Reading snapshot from dump file ... triclinic box = (0.0000000 0.0000000 0.0000000) to (5.0593200 5.4412900 5.2409200) with tilt (0.22451200 0.32740100 0.68897200) 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 = (0.0000000 0.0000000 0.0000000) to (5.0593200 5.4412900 5.2409200) with tilt (0.22451200 0.32740100 0.68897200) triclinic box = (0.0000000 0.0000000 0.0000000) to (5.0593200 5.4412900 5.2409200) with tilt (0.22451200 0.32740100 0.68897200) triclinic box = (0.0000000 0.0000000 0.0000000) to (5.0593200 5.4412900 5.2409200) with tilt (0.22451200 0.32740100 0.68897200) triclinic box = (0.0000000 0.0000000 0.0000000) to (5.0593200 5.4412900 5.2409200) with tilt (0.22451200 0.32740100 0.68897200) triclinic box = (0.0000000 0.0000000 0.0000000) to (5.0593200 5.4412900 5.2409200) with tilt (0.22451200 0.32740100 0.68897200) triclinic box = (0.0000000 0.0000000 0.0000000) to (5.0593200 5.4412900 5.2409200) with tilt (0.22451200 0.32740100 0.68897200) Setting atom values ... 8 settings made for charge PPPM initialization ... WARNING: System is not charge neutral, net charge = 15.280000 (src/kspace.cpp:324) using 12-bit tables for long-range coulomb (src/kspace.cpp:339) G vector (1/distance) = 0.31552899 grid = 8 9 9 stencil order = 5 estimated absolute RMS force accuracy = 5.9027001e-05 estimated relative force accuracy = 4.0991983e-06 using double precision KISS FFT 3d grid and FFT values/proc = 5508 648 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 13 ghost atom cutoff = 13 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) = 5.819 | 5.819 | 5.819 Mbytes v_pe_metal -223.59759 Loop time of 2.2e-06 on 1 procs for 0 steps with 8 atoms 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 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 | | 2.2e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1714.00 ave 1714 max 1714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2056.00 ave 2056 max 2056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2056 Ave neighs/atom = 257.00000 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00