Homec4science
Diffusion lammps (lammps-icms) Browse

lammps/bench-nsf/sds/log.sds-cpu-2m1t-abe
909931539d6dlammps-icms

Last Change
Raw File

log.sds-cpu-2m1t-abe
View Options

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)
4 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)
4 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 = 2156 840 2772
Using pppm/cg optimization. Cutoff: 1e-05.
Total charged: 6.5%. Max. charged / proc: 6.5%.
Memory usage per processor = 9.00037 Mbytes
Step PotEng Temp E_vdwl E_coul S/CPU
0 -1982637.2 325 -1997095.2 -3259.1112 0
500 -1955385 309.94853 -1971455.1 -3308.6127 20.563973
1000 -1945467.8 309.25923 -1961844.4 -3320.0068 20.707363
1500 -1954524.9 310.86083 -1970687.2 -3252.4908 20.952084
2000 -1954882.5 310.93948 -1970912.2 -3251.8928 20.483488
2500 -1949148 309.82832 -1965341.3 -3305.3157 20.98332
3000 -1952730.6 309.20086 -1968734.8 -3361.5846 20.588129
3500 -1953997.8 309.92739 -1970054 -3336.0485 20.937159
4000 -1952265.5 310.44513 -1968316.3 -3334.6516 20.650108
4500 -1952030 309.98621 -1968073.5 -3341.65 21.008203
5000 -1952238.6 310.39652 -1968421.2 -3354.6341 20.541407
5500 -1951842.6 310.22637 -1967966.5 -3342.2227 20.733592
6000 -1952385.2 309.50888 -1968372.6 -3348.9527 20.511483
6500 -1952853.8 310.55534 -1968707.5 -3320.0156 20.779871
7000 -1951819.3 310.1885 -1967716 -3371.305 20.396957
7500 -1951316 309.74759 -1967402.6 -3322.9611 20.965587
8000 -1951545.4 309.40692 -1967640.1 -3330.5044 20.63807
8500 -1952486.9 310.29527 -1968275.5 -3393.0182 20.990425
9000 -1952076.5 308.8444 -1967813.9 -3352.3237 20.498356
9500 -1951480.4 311.10661 -1967336.1 -3349.5273 20.956766
10000 -1952368.4 309.90097 -1968238.8 -3361.5213 20.61588
Loop time of 482.551 on 32 procs (32 MPI x 1 OpenMP) for 10000 steps with 250240 atoms
Pair time (%) = 367.957 (76.2525)
Bond time (%) = 3.58325 (0.742563)
Kspce time (%) = 35.6238 (7.38238)
Neigh time (%) = 51.2038 (10.6111)
Comm time (%) = 15.811 (3.27654)
Outpt time (%) = 0.00881156 (0.00182604)
Other time (%) = 8.36318 (1.73312)
FFT time (% of Kspce) = 14.9217 (41.887)
FFT Gflps 3d (1d only) = 3.02215 48.5252
Nlocal: 7820 ave 7979 max 7680 min
Histogram: 4 2 2 5 4 4 3 4 2 2
Nghost: 8660.41 ave 8799 max 8497 min
Histogram: 1 3 0 3 2 7 10 3 2 1
Neighs: 836727 ave 856301 max 823301 min
Histogram: 5 5 3 4 2 3 5 2 2 1
Total # of neighbors = 26775260
Ave neighs/atom = 106.998
Ave special neighs/atom = 0.458312
Neighbor list builds = 1040
Dangerous builds = 0
c4science · Help