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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)
6 by 8 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)
6 by 8 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 = 1568 600 2016
Using pppm/cg optimization. Cutoff: 1e-05.
Total charged: 6.5%. Max. charged / proc: 6.6%.
Memory usage per processor = 7.0192 Mbytes
Step PotEng Temp E_vdwl E_coul S/CPU
0 -1982637.2 325 -1997095.2 -3259.1112 0
500 -1955385 309.94848 -1971455 -3308.6126 31.260752
1000 -1945409.3 309.31115 -1961789.9 -3320.9817 30.725901
1500 -1954901.2 309.74072 -1971181.1 -3262.2179 31.195052
2000 -1955234 310.06564 -1971543.4 -3237.9997 30.042339
2500 -1949777.9 309.47699 -1966139.6 -3260.6631 30.108935
3000 -1952446.4 310.11488 -1968549.1 -3258.3256 29.821391
3500 -1953854.3 310.52445 -1970156.6 -3254.4537 30.646058
4000 -1951631.3 309.60899 -1967697.5 -3269.9631 30.365626
4500 -1951590 309.51175 -1967599.9 -3272.8919 30.952621
5000 -1953251.6 309.70239 -1969267.5 -3226.5665 30.369289
5500 -1951812.4 309.31096 -1967970.8 -3274.0639 31.134561
6000 -1952688.4 311.02765 -1968818.1 -3306.0985 30.222863
6500 -1951504.6 310.47085 -1967562.5 -3350.6412 30.515229
7000 -1952284 310.19226 -1968469.6 -3339.1764 30.221336
7500 -1952898.6 309.99578 -1968892.6 -3330.207 30.29571
8000 -1951651.8 309.40207 -1967729.7 -3312.253 30.201347
8500 -1952319.6 309.71822 -1968473.7 -3313.1621 30.973626
9000 -1951642.9 310.39856 -1967843.8 -3310.3399 30.369829
9500 -1952059.1 310.15469 -1968145 -3363.3066 30.49639
10000 -1952474 310.26316 -1968419.2 -3345.849 29.895275
Loop time of 328.028 on 48 procs for 10000 steps with 250240 atoms
Pair time (%) = 229.333 (69.9125)
Bond time (%) = 1.78424 (0.54393)
Kspce time (%) = 44.1376 (13.4554)
Neigh time (%) = 30.8684 (9.4103)
Comm time (%) = 15.8685 (4.83754)
Outpt time (%) = 0.00543954 (0.00165825)
Other time (%) = 6.0313 (1.83865)
FFT time (% of Kspce) = 23.1838 (52.526)
FFT Gflps 3d (1d only) = 1.94514 58.2276
Nlocal: 5213.33 ave 5342 max 5085 min
Histogram: 6 3 2 3 9 9 1 9 3 3
Nghost: 7079.5 ave 7204 max 6920 min
Histogram: 2 3 3 2 8 6 8 11 2 3
Neighs: 557798 ave 575380 max 541859 min
Histogram: 6 5 1 5 7 6 9 6 1 2
Total # of neighbors = 26774312
Ave neighs/atom = 106.995
Ave special neighs/atom = 0.458312
Neighbor list builds = 1047
Dangerous builds = 0
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