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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 14 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 14 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
WARNING: Reducing PPPM order b/c stencil extends beyond neighbor processor
G vector = 0.0777637
grid = 30 30 25
stencil order = 2
RMS precision = 6.11594e-06
using single precision FFTs
brick FFT buffer size/proc = 840 300 1008
Using pppm/cg optimization. Cutoff: 1e-05.
Total charged: 6.5%. Max. charged / proc: 6.7%.
Memory usage per processor = 4.98141 Mbytes
Step PotEng Temp E_vdwl E_coul S/CPU
0 -1982707.6 325 -1997095.2 -3301.7147 0
500 -1954911 309.99885 -1970961 -3383.3645 47.48849
1000 -1944498.5 309.97756 -1960776.2 -3321.2655 46.882435
1500 -1954741.2 309.62888 -1970808.5 -3309.2757 47.336238
2000 -1955277.2 309.97916 -1971131.7 -3366.5848 46.683563
2500 -1948289.5 309.20984 -1964556.9 -3359.1565 47.55977
3000 -1952680.9 309.82082 -1968848.8 -3342.0532 46.704393
3500 -1954316 309.90134 -1970104.3 -3357.5906 47.438474
4000 -1951139.7 309.66538 -1967177.1 -3331.6161 46.614818
4500 -1951577.1 310.12475 -1967418.8 -3345.6598 47.414956
5000 -1953401.9 310.13118 -1969359.7 -3357.645 46.563927
5500 -1951742.2 309.18519 -1967609.3 -3352.9619 47.364282
6000 -1950720.8 310.28198 -1966763.6 -3320.5133 46.444311
6500 -1952384.7 310.13072 -1968258.8 -3314.4458 47.349817
7000 -1951554.5 310.07556 -1967515.2 -3349.4409 46.450784
7500 -1951017.5 311.16337 -1966951.7 -3333.1511 47.183422
8000 -1951436.1 310.24384 -1967329.7 -3323.9353 46.276964
8500 -1951798.4 310.36722 -1967850.3 -3314.2021 47.445604
9000 -1951967.5 309.0524 -1967852.8 -3344.2861 46.519417
9500 -1951537 309.48571 -1967595.2 -3329.3372 47.318526
10000 -1951296.8 310.61256 -1967359.2 -3334.3867 46.253199
Loop time of 212.946 on 112 procs (112 MPI x 1 OpenMP) for 10000 steps with 250240 atoms
Pair time (%) = 100.247 (47.0762)
Bond time (%) = 1.0149 (0.4766)
Kspce time (%) = 74.0601 (34.7788)
Neigh time (%) = 14.2289 (6.68194)
Comm time (%) = 17.1972 (8.07585)
Outpt time (%) = 0.0183884 (0.00863525)
Other time (%) = 6.1795 (2.90191)
FFT time (% of Kspce) = 54.2201 (73.2109)
FFT Gflps 3d (1d only) = 0.831716 64.8765
Nlocal: 2234.29 ave 2370 max 2126 min
Histogram: 2 4 16 18 36 19 11 3 1 2
Nghost: 5236.23 ave 5423 max 5105 min
Histogram: 3 16 18 26 10 19 6 10 2 2
Neighs: 238947 ave 254987 max 225902 min
Histogram: 2 5 11 22 32 25 8 4 1 2
Total # of neighbors = 26762118
Ave neighs/atom = 106.946
Ave special neighs/atom = 0.458312
Neighbor list builds = 1044
Dangerous builds = 0
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