LAMMPS (18 Sep 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # *** # Example input for including electronic stopping effects using fix electron/stopping/fit # Si lattice with one primary knock-on atom (PKA) - single species simulation # *** units metal boundary p p p lattice diamond 5.431 Lattice spacing in x,y,z = 5.4310000 5.4310000 5.4310000 region box block -10 10 -10 10 -10 10 create_box 1 box Created orthogonal box = (-54.310000 -54.310000 -54.310000) to (54.310000 54.310000 54.310000) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 64000 atoms create_atoms CPU = 0.008 seconds pair_style tersoff/zbl pair_coeff * * ../../../../potentials/SiC.tersoff.zbl Si Reading tersoff/zbl potential file ../../../../potentials/SiC.tersoff.zbl with DATE: 2009-04-15 mass 1 28.0855 velocity all create 300 42534 mom yes rot yes group pka id 1 1 atoms in group pka velocity pka set 1120 1620 400 fix 1 all nve fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0 fix 3 all electron/stopping/fit 4.63 3.3e-3 4.0e-8 thermo 5 thermo_style custom step dt time temp pe ke f_3 thermo_modify lost warn flush yes #dump 0 all custom 10 dump.pka_* id type x y z vx vy vz fx fy fz #dump_modify 0 first yes run 100 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 44 44 44 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 23.91 | 23.91 | 23.91 Mbytes Step Dt Time Temp PotEng KinEng f_3 0 2.4879625e-05 0 21258.724 -296293.96 175863.22 0 5 9.2462185e-06 9.0354398e-05 21252.059 -296277.65 175808.08 38.834393 10 6.1558479e-06 0.00013003059 21246.736 -296250.63 175764.05 55.881868 15 4.9002335e-06 0.00015681379 21242.649 -296228.27 175730.24 67.386915 20 5.853687e-06 0.00018286317 21239.571 -296213.99 175704.78 78.574676 25 7.0182823e-06 0.00021483214 21237.286 -296208.81 175685.87 92.303028 30 8.2570048e-06 0.00025083646 21236.034 -296213.99 175675.52 107.76296 35 6.4734302e-06 0.00029194185 21233.473 -296210.33 175654.33 125.41212 40 7.3445302e-06 0.00032561085 21231.196 -296205.94 175635.5 139.86641 45 6.9480705e-06 0.00036268325 21230.21 -296213.68 175627.33 155.78046 50 7.2224188e-06 0.00039655436 21230.512 -296230.74 175629.84 170.32001 55 1.0773409e-05 0.00044221823 21230.023 -296246.37 175625.79 189.92217 60 5.7527075e-06 0.00048339879 21226.064 -296231.33 175593.04 207.5982 65 5.8568503e-06 0.0005110075 21222.544 -296213.97 175563.92 219.44643 70 6.7430644e-06 0.00054252027 21220.179 -296207.92 175544.35 232.96808 75 7.0523029e-06 0.00057648256 21219.781 -296219.19 175541.06 247.53974 80 1.784394e-05 0.00062210154 21221.276 -296251.35 175553.43 267.11364 85 2.1885193e-05 0.0007395532 21218.037 -296274.94 175526.64 317.50995 90 8.233509e-06 0.00081518257 21211.247 -296251.53 175470.47 349.95382 95 5.1490725e-06 0.00084789415 21205.33 -296216.55 175421.52 363.982 100 5.7628664e-06 0.0008764946 21200.168 -296186.27 175378.81 376.24357 Loop time of 20.4868 on 1 procs for 100 steps with 64000 atoms Performance: 0.002 ns/day, 9874.909 hours/ns, 4.881 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.397 | 19.397 | 19.397 | 0.0 | 94.68 Neigh | 0.45332 | 0.45332 | 0.45332 | 0.0 | 2.21 Comm | 0.035144 | 0.035144 | 0.035144 | 0.0 | 0.17 Output | 0.0040397 | 0.0040397 | 0.0040397 | 0.0 | 0.02 Modify | 0.5739 | 0.5739 | 0.5739 | 0.0 | 2.80 Other | | 0.0229 | | | 0.11 Nlocal: 64000.0 ave 64000 max 64000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18341.0 ave 18341 max 18341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.79199e+06 ave 1.79199e+06 max 1.79199e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1791990 Ave neighs/atom = 27.999844 Neighbor list builds = 7 Dangerous builds = 2 Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:20