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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)
8 by 8 by 1 processor grid
using 1 OpenMP thread(s) per MPI task
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)
8 by 8 by 1 processor grid
using 1 OpenMP thread(s) per MPI task
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 = 1372 480 1764
Using pppm/cg optimization. Cutoff: 1e-05.
Total charged: 6.5%. Max. charged / proc: 6.5%.
Memory usage per processor = 6.20395 Mbytes
Step PotEng Temp E_vdwl E_coul S/CPU
0 -1982637.2 325 -1997095.2 -3259.1112 0
500 -1955385 309.94852 -1971455.1 -3308.6126 41.016053
1000 -1945500 309.3275 -1961878.5 -3318.5176 40.449785
1500 -1955139 309.9686 -1971423.8 -3263.6383 40.845205
2000 -1954787.2 310.31287 -1971036.2 -3243.9616 40.171081
2500 -1949939.1 309.45172 -1966235.3 -3247.8727 41.2043
3000 -1951677.9 310.08941 -1967715.8 -3252.2901 40.182089
3500 -1953338.4 310.0466 -1969512.6 -3289.9076 40.894142
4000 -1950859.7 310.04748 -1966968.7 -3256.4651 40.033413
4500 -1951494.1 309.7564 -1967683.5 -3291.2403 40.92228
5000 -1952849.5 309.42186 -1968864.6 -3287.7319 40.04909
5500 -1951739.2 309.53644 -1967719.9 -3308.4569 41.011128
6000 -1952435.9 309.76143 -1968440.6 -3329.5106 40.049896
6500 -1952323 310.49118 -1968401.3 -3349.5411 40.568504
7000 -1951588.4 309.88905 -1967645.9 -3331.4507 39.768898
7500 -1951542.5 310.10803 -1967440.8 -3371.3186 40.647922
8000 -1951938.5 309.54318 -1967854.3 -3365.1607 39.756505
8500 -1952519.2 310.07573 -1968605.5 -3344.0782 40.808335
9000 -1952807.6 309.59193 -1968582.5 -3353.1526 39.869629
9500 -1950902.4 309.29252 -1966907.5 -3365.7948 40.522687
10000 -1951631.9 310.12257 -1967698 -3337.7492 39.837717
Loop time of 247.371 on 64 procs (64 MPI x 1 OpenMP) for 10000 steps with 250240 atoms
Pair time (%) = 171.103 (69.1685)
Bond time (%) = 1.68692 (0.681939)
Kspce time (%) = 29.7078 (12.0094)
Neigh time (%) = 24.1849 (9.77679)
Comm time (%) = 14.3813 (5.81368)
Outpt time (%) = 0.0113446 (0.00458608)
Other time (%) = 6.29576 (2.54507)
FFT time (% of Kspce) = 16.0682 (54.0876)
FFT Gflps 3d (1d only) = 2.80651 70.1236
Nlocal: 3910 ave 4101 max 3803 min
Histogram: 5 11 10 14 9 5 6 2 1 1
Nghost: 6270.52 ave 6493 max 6135 min
Histogram: 3 13 9 13 11 4 5 3 2 1
Neighs: 418131 ave 438078 max 406476 min
Histogram: 11 6 12 7 10 5 8 3 1 1
Total # of neighbors = 26760393
Ave neighs/atom = 106.939
Ave special neighs/atom = 0.458312
Neighbor list builds = 1045
Dangerous builds = 0
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