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lammps/bench-nsf/sds/log.sds-gpu-longhorn
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LAMMPS (19 Nov 2010-ICMS)
# lammps input script
units real
dimension 3
atom_style full
processors * * 1
newton off
read_data DATA.FILE
2 = max bonds/atom
3 = max angles/atom
0 = max impropers/atom
orthogonal box = (-27.713 -27.713 -200) to (27.713 27.713 200)
4 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-gpu
# Generated by setup_lammps
pair_style cg/cmm/coul/long/gpu 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 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 0 all gpu force/neigh 0 1 1
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 = 2156 840 2772
Using pppm/cg optimization. Cutoff: 1e-05.
Total charged: 6.5%. Max. charged / proc: 6.5%.
Memory usage per processor = 8.17743 Mbytes
Step PotEng Temp E_vdwl E_coul S/CPU
0 -1982636.9 325 -1997095 -3259.1098 0
500 -1955377.2 309.96439 -1971449.6 -3309.1264 227.54124
1000 -1944261.5 309.36635 -1960700.8 -3280.5231 228.88353
1500 -1954462.6 309.98085 -1970408.9 -3317.7511 231.7421
2000 -1955121 310.16804 -1971098.8 -3330.6585 229.32275
2500 -1948889.2 309.61414 -1965006.9 -3296.0078 223.85137
3000 -1951107.1 309.92933 -1967262.2 -3313.1468 231.39685
3500 -1954372.2 309.86682 -1970391.4 -3255.1064 232.19667
4000 -1951667.9 310.13053 -1967926.2 -3282.6707 230.10183
4500 -1950757.7 310.30009 -1966936.1 -3290.4985 230.89517
5000 -1953212.6 310.59161 -1969137.6 -3336.035 227.99651
5500 -1953232.9 310.02596 -1969199.9 -3353.3178 223.23241
6000 -1951659.4 310.34606 -1967501.8 -3365.3845 230.8362
6500 -1951798.5 310.07783 -1967719.9 -3293.625 233.33695
7000 -1952772.1 310.14954 -1968630 -3387.6701 230.75109
7500 -1952300.3 309.1235 -1968063.2 -3374.5477 230.80988
8000 -1952438.1 309.83468 -1968397.5 -3401.3205 220.84104
8500 -1952283.9 310.73458 -1968345.1 -3385.0684 228.89852
9000 -1952315.7 310.27925 -1968115.6 -3366.4431 229.0551
9500 -1953237 309.31258 -1968990.9 -3364.3914 230.6071
10000 -1952208.5 309.67677 -1968190.7 -3381.0691 230.40942
Loop time of 43.6505 on 32 procs for 10000 steps with 250240 atoms
Pair time (%) = 9.89995 (22.68)
Bond time (%) = 1.80658 (4.13875)
Kspce time (%) = 20.0209 (45.8663)
Neigh time (%) = 0.145471 (0.333264)
Comm time (%) = 5.19626 (11.9042)
Outpt time (%) = 0.0134423 (0.0307953)
Other time (%) = 6.56794 (15.0467)
FFT time (% of Kspce) = 6.97258 (34.8266)
FFT Gflps 3d (1d only) = 6.46758 33.2493
Nlocal: 7820 ave 7967 max 7659 min
Histogram: 2 2 1 4 6 4 6 3 1 3
Nghost: 8679.22 ave 8794 max 8586 min
Histogram: 2 1 7 10 0 3 3 1 2 3
Neighs: 0 ave 0 max 0 min
Histogram: 32 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0
Ave special neighs/atom = 0.458312
Neighbor list builds = 1042
Dangerous builds = 0
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