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 (5.4083600 5.5616900 5.4630100) with tilt (0.067697200 0.029038200 0.045616600) 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 (5.4083600 5.5616900 5.4630100) with tilt (0.067697200 0.029038200 0.045616600) 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 (5.4083600 5.5616900 5.4630100) with tilt (0.067697200 0.029038200 0.045616600) triclinic box = (0.0000000 0.0000000 0.0000000) to (5.4083600 5.5616900 5.4630100) with tilt (0.067697200 0.029038200 0.045616600) triclinic box = (0.0000000 0.0000000 0.0000000) to (5.4083600 5.5616900 5.4630100) with tilt (0.067697200 0.029038200 0.045616600) triclinic box = (0.0000000 0.0000000 0.0000000) to (5.4083600 5.5616900 5.4630100) with tilt (0.067697200 0.029038200 0.045616600) triclinic box = (0.0000000 0.0000000 0.0000000) to (5.4083600 5.5616900 5.4630100) with tilt (0.067697200 0.029038200 0.045616600) triclinic box = (0.0000000 0.0000000 0.0000000) to (5.4083600 5.5616900 5.4630100) with tilt (0.067697200 0.029038200 0.045616600) 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) = 0.31671693 grid = 8 9 9 stencil order = 5 estimated absolute RMS force accuracy = 4.8910515e-05 estimated relative force accuracy = 3.3966472e-06 using double precision KISS FFT 3d grid and FFT values/proc = 4860 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) = 5.787 | 5.787 | 5.787 Mbytes v_pe_metal -216.05476 Loop time of 2e-06 on 1 procs for 0 steps with 8 atoms 50.0% 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 | | 2e-06 | | |100.00 Nlocal: 8.00000 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1522.00 ave 1522 max 1522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1783.00 ave 1783 max 1783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1783 Ave neighs/atom = 222.87500 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00