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LAMMPS (19 Nov 2010-ICMS)
# lammps input script
units real
dimension 3
atom_style full
processors * * 1
read_data DATA.FILE
1 = max bonds/atom
1 = max angles/atom
0 = max impropers/atom
orthogonal box = (-27.713 -27.713 -200) to (27.713 27.713 200)
4 by 4 by 1 processor grid
3910 atoms
512 bonds
384 angles
0 impropers
2 = max # of 1-2 neighbors
2 = max # of 1-3 neighbors
2 = max # of 1-4 neighbors
4 = max # of special neighbors
include PARM.FILE
# Generated by setup_lammps
pair_style cg/cmm/coul/long 15.0
bond_style harmonic
angle_style cg/cmm
special_bonds lj/coul 0.0 0.0 1.0
2 = max # of 1-2 neighbors
2 = max # of 1-3 neighbors
4 = max # of special neighbors
mass 1 96.0576 # SO4
mass 2 42.0804 # CM
mass 3 43.0883 # CT
mass 4 77.0342 # SOD
mass 5 54.0460 # W
pair_coeff 1 1 lj9_6 0.7000 4.3210 # SO4 SO4
pair_coeff 1 2 lj9_6 0.3830 4.4135 # SO4 CM
pair_coeff 1 3 lj9_6 0.4050 4.4530 # SO4 CT
pair_coeff 1 4 lj12_4 1.1000 4.1000 # SO4 SOD
pair_coeff 1 5 lj12_4 1.1000 4.1000 # SO4 W
pair_coeff 2 2 lj9_6 0.4200 4.5060 # CM CM
pair_coeff 2 3 lj9_6 0.4440 4.5455 # CT CM
pair_coeff 2 4 lj12_4 0.3400 4.4385 # SOD CM
pair_coeff 2 5 lj12_4 0.3400 4.4385 # W CM
pair_coeff 3 3 lj9_6 0.4690 4.5850 # CT CT
pair_coeff 3 4 lj12_4 0.3600 4.4780 # SOD CT
pair_coeff 3 5 lj12_4 0.3600 4.4780 # W CT
pair_coeff 4 4 lj12_4 0.3500 4.3710 # SOD SOD
pair_coeff 4 5 lj12_4 0.8950 4.3710 # SOD W
pair_coeff 5 5 lj12_4 0.8950 4.3710 # W W
bond_coeff 1 11.0000 3.6300 # SO4 CM
bond_coeff 2 6.1600 3.6400 # CM CM
bond_coeff 3 6.1600 3.6500 # CM CT
angle_coeff 1 1.1000 178.0000 lj9_6 0.3830 4.4135 # SO4 CM CM
angle_coeff 2 1.1900 173.0000 lj9_6 0.4200 4.5060 # CM CM CM
angle_coeff 3 1.1900 175.0000 lj9_6 0.4440 4.5455 # CM CM CT
replicate 8 8 1
orthogonal box = (-27.713 -27.713 -200) to (415.695 415.695 200)
4 by 4 by 1 processor grid
250240 atoms
32768 bonds
24576 angles
2 = max # of 1-2 neighbors
2 = max # of 1-3 neighbors
4 = max # of special neighbors
kspace_style pppm/cg 0.00001
kspace_modify order 3
neighbor 2.0 bin
neigh_modify delay 4 every 2 check yes
timestep 10.0
fix 1 all nvt temp 310.0 310.0 100.0 drag 0.1
thermo_style custom step pe temp evdwl ecoul spcpu
thermo 500
velocity all create 325.0 63443
run 10000
PPPM initialization ...
G vector = 0.079973
grid = 30 30 25
stencil order = 3
RMS precision = 5.65346e-06
using single precision FFTs
brick FFT buffer size/proc = 3388 1800 2772
Using pppm/cg optimization. Cutoff: 1e-05.
Total charged: 6.5%. Max. charged / proc: 6.5%.
Memory usage per processor = 14.3727 Mbytes
Step PotEng Temp E_vdwl E_coul S/CPU
0 -1982637.2 325 -1997095.2 -3259.1112 0
500 -1955385.1 309.94851 -1971455.2 -3308.6127 11.968147
1000 -1945323.8 309.23117 -1961715.1 -3319.4204 11.814569
1500 -1954593.1 310.59069 -1970815.3 -3254.1526 11.909732
2000 -1954522.4 309.96939 -1970673.6 -3301.7297 11.635484
2500 -1949413.2 309.88633 -1965540 -3274.5441 12.015069
3000 -1952035.5 310.00486 -1968122.2 -3248.5275 11.672078
3500 -1953580.1 309.47633 -1969742.6 -3282.9952 11.928816
4000 -1952540.2 310.61564 -1968661.4 -3257.0054 11.599297
4500 -1951395 310.45893 -1967654.6 -3288.6657 11.9715
5000 -1952825.8 309.78398 -1968827 -3317.0953 11.642013
5500 -1952438.1 309.99838 -1968442.6 -3321.976 11.94049
6000 -1951710.2 310.54563 -1967586.4 -3318.986 11.674086
6500 -1952668.9 309.80593 -1968582.9 -3341.956 11.911906
7000 -1952721.7 309.10591 -1968861 -3318.7706 11.661807
7500 -1951597 310.37326 -1967688.2 -3377.3752 11.808947
8000 -1951639.7 309.80954 -1967672.6 -3361.006 11.592618
8500 -1951443.8 310.19345 -1967399.7 -3392.8586 11.915692
9000 -1951532.4 309.40296 -1967506.9 -3338.0262 11.585157
9500 -1952535.5 309.32273 -1968502.3 -3356.4997 11.808044
10000 -1951674.2 309.81002 -1967641.5 -3355.4315 11.58078
Loop time of 848.899 on 16 procs for 10000 steps with 250240 atoms
Pair time (%) = 689.143 (81.1808)
Bond time (%) = 5.33256 (0.628174)
Kspce time (%) = 37.4878 (4.41605)
Neigh time (%) = 91.3378 (10.7596)
Comm time (%) = 12.6448 (1.48955)
Outpt time (%) = 0.00736259 (0.000867311)
Other time (%) = 12.9457 (1.525)
FFT time (% of Kspce) = 13.3198 (35.531)
FFT Gflps 3d (1d only) = 3.38561 21.0738
Nlocal: 15640 ave 15898 max 15309 min
Histogram: 1 0 0 3 2 4 2 1 1 2
Nghost: 11108.9 ave 11216 max 10998 min
Histogram: 1 2 0 4 2 0 2 1 2 2
Neighs: 1.67248e+06 ave 1.70285e+06 max 1.6313e+06 min
Histogram: 1 0 0 1 5 2 3 1 1 2
Total # of neighbors = 26759755
Ave neighs/atom = 106.936
Ave special neighs/atom = 0.458312
Neighbor list builds = 1043
Dangerous builds = 0
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