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lammps/bench-nsf/sds/log.sds-cpu-longhorn
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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 16 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 16 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
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
WARNING: Reducing PPPM order b/c stencil extends beyond neighbor processor
G vector = 0.0630598
grid = 40 40 45
stencil order = 1
RMS precision = 9.74324e-06
using single precision FFTs
brick FFT buffer size/proc = 1104 675 1656
Using pppm/cg optimization. Cutoff: 1e-05.
Total charged: 6.5%. Max. charged / proc: 6.7%.
Memory usage per processor = 4.94242 Mbytes
Step PotEng Temp E_vdwl E_coul S/CPU
0 -1982521.9 325 -1997095.2 -3580.9623 0
500 -1954651.5 309.48013 -1970868.4 -3688.9586 81.952877
1000 -1944380 309.20302 -1960775 -3590.5254 79.702829
1500 -1953111.6 309.4194 -1969456.1 -3608.643 81.965734
2000 -1953897.3 310.02063 -1970193.9 -3679.6988 78.876857
2500 -1949988.6 309.25122 -1966239.2 -3680.9674 80.765305
3000 -1951832.7 310.39313 -1968213.7 -3660.7885 78.602994
3500 -1954396.9 310.85983 -1970874.4 -3629.562 80.987176
4000 -1951341.8 310.24476 -1967618.7 -3633.1803 78.402174
4500 -1950633.9 311.09547 -1966913 -3629.7078 81.611016
5000 -1953316.2 311.03596 -1969483.6 -3644.225 78.733336
5500 -1952735.1 309.28344 -1969057.7 -3692.429 81.404244
6000 -1951421.5 310.32608 -1967595.6 -3663.5093 78.427067
6500 -1951421 310.43369 -1967704.3 -3664.2807 81.054252
7000 -1952764.4 309.86232 -1968971.7 -3652.6156 78.747559
7500 -1952023.5 309.78414 -1968107.7 -3682.7865 80.643809
8000 -1950728.1 310.10097 -1966897.7 -3665.3036 78.487144
8500 -1951909.8 309.76872 -1968169 -3667.3345 80.594113
9000 -1951761.5 310.48522 -1967956.2 -3670.3225 78.432801
9500 -1951216.6 309.85434 -1967405.6 -3676.6118 80.902811
10000 -1951278.2 310.01645 -1967467.1 -3656.4332 77.970058
Loop time of 125.172 on 128 procs for 10000 steps with 250240 atoms
Pair time (%) = 59.9607 (47.9028)
Bond time (%) = 0.419443 (0.335094)
Kspce time (%) = 45.2789 (36.1734)
Neigh time (%) = 10.0877 (8.05909)
Comm time (%) = 6.81067 (5.44106)
Outpt time (%) = 0.0029267 (0.00233814)
Other time (%) = 2.6114 (2.08625)
FFT time (% of Kspce) = 30.0059 (66.269)
FFT Gflps 3d (1d only) = 5.36747 205.133
Nlocal: 1955 ave 2038 max 1841 min
Histogram: 1 1 2 15 24 28 26 19 9 3
Nghost: 5069.93 ave 5197 max 4904 min
Histogram: 2 6 7 14 14 22 29 17 11 6
Neighs: 209061 ave 219287 max 197545 min
Histogram: 2 2 8 17 27 24 27 14 4 3
Total # of neighbors = 26759841
Ave neighs/atom = 106.937
Ave special neighs/atom = 0.458312
Neighbor list builds = 1048
Dangerous builds = 0
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