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 (3.1472300 3.1004600 3.0048800) with tilt (-0.049252800 0.10034700 -0.0096102900) 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 (3.1472300 3.1004600 3.0048800) with tilt (-0.049252800 0.10034700 -0.0096102900) 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 = (0.0000000 0.0000000 0.0000000) to (3.1472300 3.1004600 3.0048800) with tilt (-0.049252800 0.10034700 -0.0096102900) triclinic box = (0.0000000 0.0000000 0.0000000) to (3.1472300 3.1004600 3.0048800) with tilt (-0.049252800 0.10034700 -0.0096102900) triclinic box = (0.0000000 0.0000000 0.0000000) to (3.1472300 3.1004600 3.0048800) with tilt (-0.049252800 0.10034700 -0.0096102900) triclinic box = (0.0000000 0.0000000 0.0000000) to (3.1472300 3.1004600 3.0048800) with tilt (-0.049252800 0.10034700 -0.0096102900) triclinic box = (0.0000000 0.0000000 0.0000000) to (3.1472300 3.1004600 3.0048800) with tilt (-0.049252800 0.10034700 -0.0096102900) triclinic box = (0.0000000 0.0000000 0.0000000) to (3.1472300 3.1004600 3.0048800) with tilt (-0.049252800 0.10034700 -0.0096102900) Setting atom values ... 2 settings made for charge PPPM initialization ... WARNING: System is not charge neutral, net charge = 3.8200000 (src/kspace.cpp:324) using 12-bit tables for long-range coulomb (src/kspace.cpp:339) G vector (1/distance) = 0.32967935 grid = 6 6 6 stencil order = 5 estimated absolute RMS force accuracy = 2.2509008e-05 estimated relative force accuracy = 1.5631641e-06 using double precision KISS FFT 3d grid and FFT values/proc = 3375 216 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) = 5.715 | 5.715 | 5.715 Mbytes v_pe_metal -67.477659 Loop time of 2.1e-06 on 1 procs for 0 steps with 2 atoms 47.6% 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 | | 2.1e-06 | | |100.00 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1727.00 ave 1727 max 1727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616.000 ave 616 max 616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616 Ave neighs/atom = 308.00000 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00