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lammps/examples/USER/gauss/log.gauss-diel-ewald
Axel Kohlmeyer 23c4f8738d add input example for ewald/cg.
2010-05-26 12:31:09 -04:00

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LAMMPS (29 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 2 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
pair_style hybrid/overlay lj/cut 3.5 coul/long 28.0 gauss/cut 3.4 coul/diel 2.5
pair_modify shift yes
dielectric 0.4255
kspace_style ewald/cg 0.0001
#kspace_modify mesh 12 12 12 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
300 atoms in group cions
group sds subtract all cions
3900 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
Ewald initialization ...
G vector = 0.0975554
vectors: actual 1d max = 606 6 1098
Memory usage per processor = 10.2859 Mbytes
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
TotEng = 9.9402 KinEng = 1.4996 Temp = 1.0000
PotEng = 8.4405 E_bond = 0.0036 E_angle = 0.1237
E_dihed = 0.3185 E_impro = 0.0000 E_vdwl = 8.0100
E_coul = -0.0115 E_long = -0.0037 Press = 0.4086
---------------- Step 500 ----- CPU = 1.0823 (sec) ----------------
TotEng = 2.7428 KinEng = 1.4887 Temp = 0.9927
PotEng = 1.2541 E_bond = 0.4590 E_angle = 0.3960
E_dihed = 0.4040 E_impro = 0.0000 E_vdwl = -0.0027
E_coul = 0.0016 E_long = -0.0037 Press = 0.0057
---------------- Step 1000 ----- CPU = 2.1073 (sec) ----------------
TotEng = 2.7741 KinEng = 1.4760 Temp = 0.9842
PotEng = 1.2982 E_bond = 0.4593 E_angle = 0.3930
E_dihed = 0.4519 E_impro = 0.0000 E_vdwl = -0.0036
E_coul = 0.0015 E_long = -0.0039 Press = -0.0020
---------------- Step 1500 ----- CPU = 3.1377 (sec) ----------------
TotEng = 2.8326 KinEng = 1.5078 Temp = 1.0054
PotEng = 1.3248 E_bond = 0.4748 E_angle = 0.3955
E_dihed = 0.4614 E_impro = 0.0000 E_vdwl = -0.0045
E_coul = 0.0015 E_long = -0.0039 Press = 0.0004
---------------- Step 2000 ----- CPU = 4.1560 (sec) ----------------
TotEng = 2.7979 KinEng = 1.4915 Temp = 0.9946
PotEng = 1.3064 E_bond = 0.4450 E_angle = 0.3874
E_dihed = 0.4825 E_impro = 0.0000 E_vdwl = -0.0058
E_coul = 0.0013 E_long = -0.0041 Press = -0.0017
Loop time of 4.15609 on 8 procs for 2000 steps with 4200 atoms
Pair time (%) = 0.695658 (16.7383)
Bond time (%) = 0.479506 (11.5374)
Kspce time (%) = 1.63284 (39.2879)
Neigh time (%) = 0.122609 (2.9501)
Comm time (%) = 1.05733 (25.4406)
Outpt time (%) = 0.000295281 (0.00710479)
Other time (%) = 0.167848 (4.03861)
Nlocal: 525 ave 622 max 425 min
Histogram: 1 1 0 0 2 1 0 2 0 1
Nghost: 9801.12 ave 9984 max 9631 min
Histogram: 1 1 0 1 1 1 1 1 0 1
Neighs: 8170.88 ave 10667 max 6657 min
Histogram: 3 0 2 0 0 0 0 2 0 1
Total # of neighbors = 65367
Ave neighs/atom = 15.5636
Ave special neighs/atom = 4.71429
Neighbor list builds = 14
Dangerous builds = 2
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