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 12 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)
8 by 12 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 = 1176 360 1764
Using pppm/cg optimization. Cutoff: 1e-05.
Total charged: 6.5%. Max. charged / proc: 6.8%.
Memory usage per processor = 5.09473 Mbytes
Step PotEng Temp E_vdwl E_coul S/CPU
0 -1982637.2 325 -1997095.2 -3259.1112 0
500 -1955385 309.94852 -1971455 -3308.6126 39.479817
1000 -1945431.4 309.43483 -1961822.3 -3319.6989 38.95575
1500 -1954329.3 310.06278 -1970557.3 -3300.6582 39.263057
2000 -1954418.1 310.1907 -1970421.7 -3320.7178 39.708499
2500 -1949208.3 310.09164 -1965195.6 -3273.932 40.354767
3000 -1950675.9 310.17157 -1966890 -3284.328 39.644864
3500 -1954508.8 310.59948 -1970481.6 -3336.0274 40.182254
4000 -1951090.9 310.4493 -1967265.5 -3314.9775 38.768228
4500 -1951546.3 309.3438 -1967509.3 -3307.0405 39.05951
5000 -1952501 310.88827 -1968569.2 -3323.9425 38.441874
5500 -1951293.7 310.03887 -1967308.8 -3322.7118 38.77892
6000 -1950972.5 310.28413 -1967108.5 -3346.5486 38.459973
6500 -1951933.3 309.91325 -1967900.8 -3308.5135 40.221489
7000 -1951390.9 311.31984 -1967608.5 -3295.3048 39.591758
7500 -1952116.2 310.14139 -1968106.5 -3312.2185 39.818241
8000 -1951172.6 309.42849 -1967275 -3304.6344 39.578827
8500 -1952013.8 309.12024 -1968059.3 -3296.0939 40.177527
9000 -1952604.5 309.94759 -1968521 -3257.944 39.420002
9500 -1951695.4 310.16491 -1967788.7 -3313.8197 39.477289
10000 -1951942.7 310.04286 -1967756.4 -3324.6415 37.918522
Loop time of 254.1 on 96 procs for 10000 steps with 250240 atoms
Pair time (%) = 117.422 (46.2109)
Bond time (%) = 0.922124 (0.362898)
Kspce time (%) = 99.3979 (39.1177)
Neigh time (%) = 15.4216 (6.06909)
Comm time (%) = 15.9793 (6.28858)
Outpt time (%) = 0.00565011 (0.00222358)
Other time (%) = 4.95162 (1.94869)
FFT time (% of Kspce) = 70.1361 (70.561)
FFT Gflps 3d (1d only) = 0.642974 93.9307
Nlocal: 2606.67 ave 2702 max 2517 min
Histogram: 4 4 14 10 19 14 16 8 4 3
Nghost: 5466.75 ave 5586 max 5269 min
Histogram: 1 3 2 9 12 10 24 15 11 9
Neighs: 278877 ave 292453 max 266543 min
Histogram: 2 5 10 20 13 24 9 8 4 1
Total # of neighbors = 26772167
Ave neighs/atom = 106.986
Ave special neighs/atom = 0.458312
Neighbor list builds = 1051
Dangerous builds = 0