LAMMPS (5 Oct 2016) 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 orthogonal box = (0 0 0) to (19.9969 19.1282 19.4697) 2 by 1 by 2 MPI processor grid reading atoms ... 384 atoms scanning bonds ... 4 = max bonds/atom scanning angles ... 6 = max angles/atom scanning dihedrals ... 3 = max dihedrals/atom reading bonds ... 320 bonds reading angles ... 448 angles reading dihedrals ... 192 dihedrals 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:55) PPPM initialization ... WARNING: System is not charge neutral, net charge = -0.00064 (../kspace.cpp:297) WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316) G vector (1/distance) = 0.142073 grid = 3 3 3 stencil order = 5 estimated absolute RMS force accuracy = 0.154715 estimated relative force accuracy = 0.00046592 using double precision FFTs 3d grid and FFT values/proc = 392 12 Neighbor list info ... 3 neighbor list requests update every 2 steps, delay 4 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13.5 ghost atom cutoff = 13.5 binsize = 6.75 -> bins = 3 3 3 Memory usage per processor = 9.05502 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- TotEng = 113.723601 KinEng = 0.000000 Temp = 0.000000 PotEng = 113.723601 E_bond = 0.535673 E_angle = 1.281880 E_dihed = 1.232497 E_impro = 0.000000 E_vdwl = -125.381324 E_coul = 597.219740 E_long = -361.164864 v_E_hbond = -69.322152 v_C_hbond = 235.000000 Press = -328.847347 Volume = 7447.236335 Loop time of 4.52995e-06 on 4 procs for 0 steps with 384 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 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 | | 4.53e-06 | | |100.00 Nlocal: 96 ave 104 max 87 min Histogram: 1 1 0 0 0 0 0 0 0 2 Nghost: 3063.25 ave 3108 max 3024 min Histogram: 1 0 1 0 0 0 1 0 0 1 Neighs: 25463.5 ave 28799 max 22471 min Histogram: 1 0 0 1 0 1 0 0 0 1 FullNghs: 50927 ave 55516 max 46073 min Histogram: 1 1 0 0 0 0 0 0 0 2 Total # of neighbors = 203708 Ave neighs/atom = 530.49 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:00