LAMMPS (9 Oct 2020) using 1 OpenMP thread(s) per MPI task # eFF benchmark of H plasma units electron atom_style electron read_data data.eff Reading data file ... orthogonal box = (0.0000000 0.0000000 0.0000000) to (41.911791 41.911791 41.911791) 1 by 2 by 2 MPI processor grid reading atoms ... 32000 atoms reading velocities ... 32000 velocities read_data CPU = 0.064 seconds pair_style eff/cut 12 pair_coeff * * neigh_modify one 6000 page 60000 comm_modify vel yes compute effTemp all temp/eff thermo 5 thermo_style custom step etotal pe ke temp press thermo_modify temp effTemp fix 1 all nve/eff run 100 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 6000, page size: 60000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eff/cut, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 102.1 | 105.5 | 109.0 Mbytes Step TotEng PotEng KinEng Temp Press 0 4046.5854 796.63785 3249.9475 42763.133 4.4764483e+12 5 4046.5854 796.95799 3249.6274 42758.92 4.4728546e+12 10 4046.5854 797.71165 3248.8737 42749.004 4.4690821e+12 15 4046.5854 798.8949 3247.6905 42733.435 4.4651331e+12 20 4046.5854 800.50332 3246.0821 42712.271 4.4610102e+12 25 4046.5854 802.53206 3244.0534 42685.577 4.456716e+12 30 4046.5855 804.97579 3241.6097 42653.422 4.4522535e+12 35 4046.5855 807.82873 3238.7567 42615.883 4.4476257e+12 40 4046.5855 811.08467 3235.5008 42573.041 4.4428357e+12 45 4046.5855 814.73696 3231.8485 42524.984 4.437887e+12 50 4046.5855 818.77851 3227.807 42471.806 4.432783e+12 55 4046.5855 823.20183 3223.3837 42413.603 4.4275273e+12 60 4046.5856 827.99901 3218.5866 42350.482 4.4221238e+12 65 4046.5856 833.16176 3213.4238 42282.55 4.4165764e+12 70 4046.5856 838.68137 3207.9042 42209.923 4.4108891e+12 75 4046.5856 844.54877 3202.0369 42132.719 4.4050662e+12 80 4046.5857 850.75454 3195.8311 42051.064 4.399112e+12 85 4046.5857 857.28886 3189.2968 41965.085 4.393031e+12 90 4046.5857 864.14162 3182.4441 41874.916 4.3868277e+12 95 4046.5857 871.30234 3175.2834 41780.695 4.3805068e+12 100 4046.5858 878.76023 3167.8255 41682.563 4.3740731e+12 Loop time of 100.431 on 4 procs for 100 steps with 32000 atoms Performance: 86.029 fs/day, 0.279 hours/fs, 0.996 timesteps/s 95.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.149 | 93.787 | 97.971 | 41.9 | 93.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.4073 | 6.5821 | 11.21 | 157.8 | 6.55 Output | 0.0014203 | 0.0094504 | 0.019111 | 8.3 | 0.01 Modify | 0.016678 | 0.016999 | 0.017425 | 0.2 | 0.02 Other | | 0.03524 | | | 0.04 Nlocal: 8000.00 ave 8112 max 7875 min Histogram: 1 1 0 0 0 0 0 0 0 2 Nghost: 65589.0 ave 66004 max 65177 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 2.02643e+07 ave 2.11126e+07 max 1.94058e+07 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 81057159 Ave neighs/atom = 2533.0362 Neighbor list builds = 0 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation Total wall time: 0:01:42