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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 8 by 1 processor grid
using 2 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-omp
# Generated by setup_lammps
pair_style hybrid/overlay cg/cmm/omp 15.0 coul/long/omp 25.0
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 coul/long/omp # SO4 SO4
pair_coeff 1 4 coul/long/omp # SO4 SOD
pair_coeff 4 4 coul/long/omp # SOD SOD
pair_coeff 1 1 cg/cmm/omp lj9_6 0.7000 4.3210 # SO4 SO4
pair_coeff 1 2 cg/cmm/omp lj9_6 0.3830 4.4135 # SO4 CM
pair_coeff 1 3 cg/cmm/omp lj9_6 0.4050 4.4530 # SO4 CT
pair_coeff 1 4 cg/cmm/omp lj12_4 1.1000 4.1000 # SO4 SOD
pair_coeff 1 5 cg/cmm/omp lj12_4 1.1000 4.1000 # SO4 W
pair_coeff 2 2 cg/cmm/omp lj9_6 0.4200 4.5060 # CM CM
pair_coeff 2 3 cg/cmm/omp lj9_6 0.4440 4.5455 # CT CM
pair_coeff 2 4 cg/cmm/omp lj12_4 0.3400 4.4385 # SOD CM
pair_coeff 2 5 cg/cmm/omp lj12_4 0.3400 4.4385 # W CM
pair_coeff 3 3 cg/cmm/omp lj9_6 0.4690 4.5850 # CT CT
pair_coeff 3 4 cg/cmm/omp lj12_4 0.3600 4.4780 # SOD CT
pair_coeff 3 5 cg/cmm/omp lj12_4 0.3600 4.4780 # W CT
pair_coeff 4 4 cg/cmm/omp lj12_4 0.3500 4.3710 # SOD SOD
pair_coeff 4 5 cg/cmm/omp lj12_4 0.8950 4.3710 # SOD W
pair_coeff 5 5 cg/cmm/omp 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 8 by 1 processor grid
using 2 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
group charged type 1 4
16384 atoms in group charged
atom_modify first charged
kspace_style pppm/cg 0.00001
kspace_modify order 3
communicate multi
neighbor 2.0 multi
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 = 0.0449352
grid = 15 15 15
stencil order = 3
RMS precision = 5.22732e-06
using single precision FFTs
WARNING: Reducing PPPM order b/c stencil extends beyond neighbor processor
G vector = 0.0443745
grid = 15 15 15
stencil order = 2
RMS precision = 5.39734e-06
using single precision FFTs
WARNING: Reducing PPPM order b/c stencil extends beyond neighbor processor
G vector = 0.0327087
grid = 16 16 16
stencil order = 1
RMS precision = 9.46139e-06
using single precision FFTs
brick FFT buffer size/proc = 153 64 153
Using pppm/cg optimization. Cutoff: 1e-05.
Total charged: 6.5%. Max. charged / proc: 6.5%.
Memory usage per processor = 6.69162 Mbytes
Step PotEng Temp E_vdwl E_coul S/CPU
0 -1981859.4 325 -1997095.2 -4150.0182 0
500 -1954302.1 309.66325 -1971222.6 -4120.6181 61.683276
1000 -1942509.7 310.12859 -1959593.4 -4057.701 62.059093
1500 -1952506.1 309.3503 -1969210 -4112.0198 61.525921
2000 -1955425.7 309.41717 -1971931.4 -4181.023 61.090215
2500 -1948723.1 309.3324 -1965310.3 -4176.1983 60.984981
3000 -1951118.3 309.23192 -1967703.7 -4169.1546 60.57126
3500 -1953257.9 309.72919 -1969874.2 -4179.1568 60.583141
4000 -1950804.7 309.47328 -1967477.8 -4151.558 60.450977
4500 -1951044.6 310.48707 -1967597.1 -4217.7245 61.083122
5000 -1951974.3 310.50874 -1968753.9 -4193.6857 60.28663
5500 -1951543.7 310.50198 -1967995 -4241.0663 59.892167
6000 -1950727.9 309.59559 -1967271.9 -4193.1947 60.087438
6500 -1951591.1 310.21469 -1968162.3 -4245.3937 56.478828
7000 -1950928.4 309.73267 -1967380.6 -4267.4217 48.989258
7500 -1951161.9 309.23794 -1967728.5 -4256.8823 48.684866
8000 -1951963.6 310.05669 -1968507 -4241.3253 49.659618
8500 -1952308.7 309.63962 -1968731.6 -4196.6852 59.858555
9000 -1950129.1 310.22793 -1966591.1 -4217.5242 59.947761
9500 -1950816.1 309.55628 -1967343.7 -4206.8117 60.313217
10000 -1951105 310.06886 -1967536.4 -4215.0014 60.291724
Loop time of 171.275 on 128 procs (64 MPI x 2 OpenMP) for 10000 steps with 250240 atoms
Pair time (%) = 76.0572 (44.4064)
Bond time (%) = 1.81795 (1.06142)
Kspce time (%) = 32.877 (19.1954)
Neigh time (%) = 35.0301 (20.4525)
Comm time (%) = 16.7739 (9.79353)
Outpt time (%) = 0.0126299 (0.007374)
Other time (%) = 8.70664 (5.08341)
FFT time (% of Kspce) = 17.2615 (52.5032)
FFT Gflps 3d (1d only) = 0.394747 30.7328
Nlocal: 3910 ave 3990 max 3775 min
Histogram: 1 0 4 7 7 4 13 14 9 5
Nghost: 6599.67 ave 6727 max 6461 min
Histogram: 2 2 3 9 12 12 14 6 3 1
Neighs: 425322 ave 434958 max 408254 min
Histogram: 1 0 2 7 5 12 7 17 5 8
Total # of neighbors = 27220586
Ave neighs/atom = 108.778
Ave special neighs/atom = 0.458312
Neighbor list builds = 1045
Dangerous builds = 0
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