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lammps/examples/USER/gauss/log.gauss-diel-split
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LAMMPS (27 May 2010-ICMS)
# Ionic surfactant system: S12S
units lj
dimension 3
atom_style full
read_data data.gauss-diel
1 = max bonds/atom
1 = max angles/atom
1 = max dihedrals/atom
orthogonal box = (-35 -35 -35) to (35 35 35)
2 by 2 by 4 processor grid
4200 atoms
3600 bonds
3300 angles
3000 dihedrals
2 = max # of 1-2 neighbors
2 = max # of 1-3 neighbors
4 = max # of 1-4 neighbors
6 = max # of special neighbors
replicate 2 2 2
orthogonal box = (-35 -35 -35) to (105 105 105)
2 by 2 by 4 processor grid
33600 atoms
28800 bonds
26400 angles
24000 dihedrals
2 = max # of 1-2 neighbors
2 = max # of 1-3 neighbors
4 = max # of 1-4 neighbors
6 = max # of special neighbors
pair_style hybrid/overlay lj/cut 3.5 coul/long 25.0 gauss/cut 3.4 coul/diel 2.5
pair_modify shift yes
dielectric 0.4255
kspace_style pppm/cg 0.0001
kspace_modify mesh 8 8 8 order 3
bond_style harmonic
angle_style harmonic
dihedral_style opls
pair_coeff 1 1 lj/cut 0.5 1.775 3.268 # HG HG
pair_coeff 1 1 coul/long # HG HG
pair_coeff 1 1 gauss/cut 0.1 2.549 0.1525
pair_coeff 1 2 lj/cut 0.31623 1.5329 1.7206 # HG CM
pair_coeff 1 3 lj/cut 0.31623 1.5329 1.7206 # HG CT
pair_coeff 1 4 lj/cut 0.05 1.75 4.375 # HG CI
pair_coeff 1 4 coul/long # HG CI
pair_coeff 1 4 gauss/cut 0.2805 1.45 0.112
pair_coeff 1 4 coul/diel 78. 1.375 0.112
pair_coeff 2 2 lj/cut 0.2000 1.2910 3.2275 # CM CM
pair_coeff 2 3 lj/cut 0.2000 1.2910 3.2275 # CM CT
pair_coeff 2 4 lj/cut 0.4472 1.1455 1.28585 # CM CI
pair_coeff 3 3 lj/cut 1.95 1.291 3.2275 # CT CT
pair_coeff 3 4 lj/cut 0.4472 1.1455 1.28585 # CT CI
pair_coeff 4 4 lj/cut 1.0 10. 1.12246 # CI CI
pair_coeff 4 4 coul/long # CI CI
bond_coeff 1 12650.0000 0.7500 # HG CM FROM TOP
bond_coeff 2 12650.0000 0.5000 # CM CM FROM TOP
bond_coeff 3 12650.0000 0.5000 # CM CM FROM TOP
bond_coeff 4 12650.0000 0.5000 # CM CM FROM TOP
bond_coeff 5 12650.0000 0.5000 # CM CM FROM TOP
bond_coeff 6 12650.0000 0.5000 # CM CM FROM TOP
bond_coeff 7 12650.0000 0.5000 # CM CM FROM TOP
bond_coeff 8 12650.0000 0.5000 # CM CM FROM TOP
bond_coeff 9 12650.0000 0.5000 # CM CM FROM TOP
bond_coeff 10 12650.0000 0.5000 # CM CM FROM TOP
bond_coeff 11 12650.0000 0.5000 # CM CM FROM TOP
bond_coeff 12 12650.0000 0.5000 # CM CT FROM TOP
angle_coeff 1 85.7600 109.5000 # HG CM CM FROM TOP
angle_coeff 2 85.7600 111.0000 # CM CM CM FROM TOP
angle_coeff 3 85.7600 111.0000 # CM CM CM FROM TOP
angle_coeff 4 85.7600 111.0000 # CM CM CM FROM TOP
angle_coeff 5 85.7600 111.0000 # CM CM CM FROM TOP
angle_coeff 6 85.7600 111.0000 # CM CM CM FROM TOP
angle_coeff 7 85.7600 111.0000 # CM CM CM FROM TOP
angle_coeff 8 85.7600 111.0000 # CM CM CM FROM TOP
angle_coeff 9 85.7600 111.0000 # CM CM CM FROM TOP
angle_coeff 10 85.7600 111.0000 # CM CM CM FROM TOP
angle_coeff 11 85.7600 111.0000 # CM CM CT FROM TOP
dihedral_coeff 1 5.7431 -2.53241 5.0742 0.0 # HG CM CM CM FROM TOP
dihedral_coeff 2 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
dihedral_coeff 3 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
dihedral_coeff 4 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
dihedral_coeff 5 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
dihedral_coeff 6 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
dihedral_coeff 7 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
dihedral_coeff 8 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
dihedral_coeff 9 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
dihedral_coeff 10 5.7431 -2.53241 5.0742 0.0 # CM CM CM CT FROM TOP
timestep 0.002
reset_timestep 0
group cions type 4
2400 atoms in group cions
group sds subtract all cions
31200 atoms in group sds
velocity all create 1. 87287 dist gaussian
neighbor 1.5 multi
neigh_modify exclude molecule sds
neigh_modify every 5 delay 0 check yes
fix 1 all nve/limit 0.2
fix 2 all langevin 1.0 1.0 0.05 18273
thermo_style multi
thermo 500
run 2000
PPPM initialization ...
G vector = 0.0586025
grid = 8 8 8
stencil order = 3
RMS precision = 0.00173845
brick FFT buffer size/proc = 245 32 294
Memory usage per processor = 12.4676 Mbytes
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
TotEng = 9.9400 KinEng = 1.5000 Temp = 1.0000
PotEng = 8.4401 E_bond = 0.0036 E_angle = 0.1237
E_dihed = 0.3185 E_impro = 0.0000 E_vdwl = 8.0100
E_coul = -0.0108 E_long = -0.0049 Press = 0.4087
---------------- Step 500 ----- CPU = 4.0097 (sec) ----------------
TotEng = 2.7596 KinEng = 1.5031 Temp = 1.0021
PotEng = 1.2565 E_bond = 0.4635 E_angle = 0.3874
E_dihed = 0.4104 E_impro = 0.0000 E_vdwl = -0.0024
E_coul = 0.0023 E_long = -0.0048 Press = -0.0005
---------------- Step 1000 ----- CPU = 7.7651 (sec) ----------------
TotEng = 2.7850 KinEng = 1.4884 Temp = 0.9923
PotEng = 1.2966 E_bond = 0.4684 E_angle = 0.3934
E_dihed = 0.4408 E_impro = 0.0000 E_vdwl = -0.0035
E_coul = 0.0022 E_long = -0.0048 Press = -0.0010
---------------- Step 1500 ----- CPU = 11.6615 (sec) ----------------
TotEng = 2.8060 KinEng = 1.4964 Temp = 0.9977
PotEng = 1.3095 E_bond = 0.4617 E_angle = 0.3892
E_dihed = 0.4663 E_impro = 0.0000 E_vdwl = -0.0047
E_coul = 0.0018 E_long = -0.0048 Press = 0.0006
---------------- Step 2000 ----- CPU = 15.6782 (sec) ----------------
TotEng = 2.9216 KinEng = 1.5900 Temp = 1.0600
PotEng = 1.3317 E_bond = 0.4674 E_angle = 0.3898
E_dihed = 0.4824 E_impro = 0.0000 E_vdwl = -0.0047
E_coul = 0.0016 E_long = -0.0048 Press = -0.0010
Loop time of 15.6783 on 16 procs for 2000 steps with 33600 atoms
Pair time (%) = 4.09297 (26.106)
Bond time (%) = 2.73731 (17.4593)
Kspce time (%) = 2.18252 (13.9207)
Neigh time (%) = 0.892694 (5.69383)
Comm time (%) = 4.12164 (26.2889)
Outpt time (%) = 0.000435576 (0.00277822)
Other time (%) = 1.65068 (10.5285)
FFT time (% of Kspce) = 0.146949 (6.73301)
FFT Gflps 3d (1d only) = 0.869422 17.2861
Nlocal: 2100 ave 2143 max 2056 min
Histogram: 4 3 1 0 0 0 0 1 2 5
Nghost: 13669.9 ave 13879 max 13474 min
Histogram: 6 2 0 0 0 0 0 0 5 3
Neighs: 24862.9 ave 26199 max 23204 min
Histogram: 2 3 2 1 0 0 0 0 1 7
Total # of neighbors = 397806
Ave neighs/atom = 11.8395
Ave special neighs/atom = 4.71429
Neighbor list builds = 19
Dangerous builds = 2
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