LAMMPS (10 Oct 2011) units real atom_style full boundary p p p dielectric 1 special_bonds lj/coul 0.0 0.0 1.0 pair_style hybrid/overlay hbond/dreiding/lj 2 6 6.5 90 lj/cut/coul/long 8.50000 11.5 bond_style harmonic angle_style harmonic dihedral_style harmonic improper_style none kspace_style pppm 0.001 read_data data.dreiding 4 = max bonds/atom 6 = max angles/atom 3 = max dihedrals/atom 0 = max impropers/atom orthogonal box = (0 0 0) to (19.9969 19.1282 19.4697) 1 by 1 by 1 processor grid 384 atoms 320 bonds 448 angles 192 dihedrals 0 impropers 4 = max # of 1-2 neighbors 3 = max # of 1-3 neighbors 5 = max # of special neighbors pair_coeff 1 1 lj/cut/coul/long 0.015200000256300 2.846421344984478 pair_coeff 1 2 lj/cut/coul/long 0.001232882795416 2.846421344984478 pair_coeff 1 3 lj/cut/coul/long 0.038019995160237 3.159705878878677 pair_coeff 1 4 lj/cut/coul/long 0.038139744011598 2.939787518071103 pair_coeff 2 2 lj/cut/coul/long 9.99999974737875e-05 2.846421344984478 pair_coeff 2 3 lj/cut/coul/long 0.003083828758188 3.159705878878677 pair_coeff 2 4 lj/cut/coul/long 0.003093541672406 2.939787518071103 pair_coeff 3 3 lj/cut/coul/long 0.095100000500679 3.472990412772877 pair_coeff 3 4 lj/cut/coul/long 0.095399530150179 3.253072051965302 pair_coeff 4 4 lj/cut/coul/long 0.095700003206730 3.033153691157727 pair_coeff 4 4 hbond/dreiding/lj 2 i 0.4000E+01 2.750000000000000 4 pair_modify mix arithmetic neighbor 2.0 multi neigh_modify every 2 delay 4 check yes variable input index in.ch3oh.box.dreiding variable sname index ch3oh.box.dreiding compute hb all pair hbond/dreiding/lj variable C_hbond equal c_hb[1] #number hbonds variable E_hbond equal c_hb[2] #hbond energy thermo_style custom etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong v_E_hbond v_C_hbond press vol thermo_modify line multi format float %14.6f run 0 WARNING: No fixes defined, atoms won't move (verlet.cpp:52) PPPM initialization ... WARNING: System is not charge neutral, net charge = -0.00064 (pppm.cpp:204) G vector = 0.142075 grid = 3 3 3 stencil order = 5 RMS precision = 0.000329493 using double precision FFTs brick FFT buffer size/proc = 512 27 576 Memory usage per processor = 7.9487 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- TotEng = 113.723443 KinEng = 0.000000 Temp = 0.000000 PotEng = 113.723443 E_bond = 0.535673 E_angle = 1.281880 E_dihed = 1.232497 E_impro = 0.000000 E_vdwl = -125.381324 E_coul = 597.224193 E_long = -361.169476 E_hbond = -69.322152 C_hbond = 235.000000 Press = -847.552598 Volume = 7447.236335 Loop time of 0 on 1 procs for 0 steps with 384 atoms Pair time (%) = 0 (0) Bond time (%) = 0 (0) Kspce time (%) = 0 (0) Neigh time (%) = 0 (0) Comm time (%) = 0 (0) Outpt time (%) = 0 (0) Other time (%) = 0 (0) FFT time (% of Kspce) = 0 (0) FFT Gflps 3d (1d only) = 0 0 Nlocal: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4637 ave 4637 max 4637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101854 ave 101854 max 101854 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 203708 ave 203708 max 203708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203708 Ave neighs/atom = 530.49 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0