LAMMPS (9 Oct 2020) using 1 OpenMP thread(s) per MPI task # SiO2 for COMB potential units metal atom_style charge read_data data.comb Reading data file ... triclinic box = (0.0000000 0.0000000 0.0000000) to (74.580000 74.580000 83.064000) with tilt (0.0000000 0.0000000 0.0000000) 1 by 2 by 2 MPI processor grid reading atoms ... 32400 atoms read_data CPU = 0.031 seconds mass 1 28.0855 group type1 type 1 10800 atoms in group type1 compute charge1 type1 property/atom q compute q1 type1 reduce ave c_charge1 mass 2 16.00 group type2 type 2 21600 atoms in group type2 compute charge2 type2 property/atom q compute q2 type2 reduce ave c_charge2 pair_style comb pair_coeff * * ffield.comb Si O neighbor 0.5 bin neigh_modify every 10 delay 0 check yes timestep 0.0002 thermo_style custom step temp etotal pe evdwl ecoul c_q1 c_q2 press vol thermo_modify norm yes velocity all create 300.0 3482028 fix 1 all nvt temp 300.0 300.0 0.1 fix 2 all qeq/comb 10 0.001 file fq.out thermo 10 run 100 Neighbor list info ... update every 10 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.5 ghost atom cutoff = 12.5 binsize = 6.25, bins = 12 12 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair comb, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 32.28 | 32.28 | 32.29 Mbytes Step Temp TotEng PotEng E_vdwl E_coul c_q1 c_q2 Press Volume 0 300 -6.8032038 -6.8419806 4.6274455 -11.469426 2.8875895 -1.4437947 13386.415 462016.62 10 273.21913 -6.8032489 -6.8385642 4.6221303 -11.460695 2.8872353 -1.4436176 13076.442 462016.62 20 242.0051 -6.803367 -6.8346477 4.6208311 -11.455479 2.8870176 -1.4435087 12080.423 462016.62 30 214.5618 -6.8034588 -6.8311922 4.620067 -11.451259 2.8870575 -1.4435287 10307.876 462016.62 40 198.14521 -6.8035174 -6.8291289 4.6202931 -11.449422 2.8874526 -1.4437263 7765.732 462016.62 50 197.15561 -6.8035468 -6.8290303 4.6219602 -11.450991 2.8883366 -1.4441683 4432.7134 462016.62 60 212.04532 -6.8035584 -6.8309666 4.6260476 -11.457014 2.8896425 -1.4448212 324.71226 462016.62 70 239.37999 -6.8035665 -6.8345078 4.6322984 -11.466806 2.8912723 -1.4456361 -4497.0492 462016.62 80 272.98301 -6.803583 -6.8388677 4.6404093 -11.479277 2.8932784 -1.4466392 -9896.1704 462016.62 90 305.77651 -6.8036184 -6.8431419 4.6512736 -11.494415 2.8953109 -1.4476554 -15675.983 462016.62 100 331.58255 -6.8036753 -6.8465344 4.662727 -11.509261 2.897273 -1.4486365 -21675.515 462016.62 Loop time of 116.902 on 4 procs for 100 steps with 32400 atoms Performance: 0.015 ns/day, 1623.637 hours/ns, 0.855 timesteps/s 97.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.866 | 23.181 | 23.375 | 4.0 | 19.83 Neigh | 0.093812 | 0.094818 | 0.095301 | 0.2 | 0.08 Comm | 0.94054 | 1.1329 | 1.4505 | 18.1 | 0.97 Output | 0.0011141 | 0.001422 | 0.0023448 | 1.4 | 0.00 Modify | 92.485 | 92.488 | 92.494 | 0.0 | 79.12 Other | | 0.003673 | | | 0.00 Nlocal: 8100.00 ave 8110 max 8090 min Histogram: 1 0 0 0 1 1 0 0 0 1 Nghost: 20725.2 ave 20772 max 20694 min Histogram: 1 1 0 0 1 0 0 0 0 1 Neighs: 0.00000 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 4.63294e+06 ave 4.63866e+06 max 4.62736e+06 min Histogram: 1 0 0 0 1 1 0 0 0 1 Total # of neighbors = 18531740 Ave neighs/atom = 571.96728 Neighbor list builds = 1 Dangerous builds = 0 Total wall time: 0:02:06