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 (10.671613 10.671613 10.671613) with tilt (0.0000000 0.0000000 0.0000000) 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 (10.671613 10.671613 10.671613) with tilt (0.0000000 0.0000000 0.0000000) 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 = (0.0000000 0.0000000 0.0000000) to (10.671613 10.671613 10.671613) with tilt (0.0000000 0.0000000 0.0000000) triclinic box = (0.0000000 0.0000000 0.0000000) to (10.671613 10.671613 10.671613) with tilt (0.0000000 0.0000000 0.0000000) triclinic box = (0.0000000 0.0000000 0.0000000) to (10.671613 10.671613 10.671613) with tilt (0.0000000 0.0000000 0.0000000) triclinic box = (0.0000000 0.0000000 0.0000000) to (10.671613 10.671613 10.671613) with tilt (0.0000000 0.0000000 0.0000000) triclinic box = (0.0000000 0.0000000 0.0000000) to (10.671613 10.671613 10.671613) with tilt (0.0000000 0.0000000 0.0000000) triclinic box = (0.0000000 0.0000000 0.0000000) to (10.671613 10.671613 10.671613) with tilt (0.0000000 0.0000000 0.0000000) Setting atom values ... 64 settings made for charge PPPM initialization ... WARNING: System is not charge neutral, net charge = 122.24000 (src/kspace.cpp:324) using 12-bit tables for long-range coulomb (src/kspace.cpp:339) G vector (1/distance) = 0.31256242 grid = 15 15 15 stencil order = 5 estimated absolute RMS force accuracy = 7.3911337e-05 estimated relative force accuracy = 5.1328583e-06 using double precision KISS FFT 3d grid and FFT values/proc = 10648 3375 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) = 6.369 | 6.369 | 6.369 Mbytes v_pe_metal -1771.1905 Loop time of 3.4e-06 on 1 procs for 0 steps with 64 atoms 29.4% 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 | | 3.4e-06 | | |100.00 Nlocal: 64.0000 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2591.00 ave 2591 max 2591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15489.0 ave 15489 max 15489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15489 Ave neighs/atom = 242.01562 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00