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lammps/bench-nsf/sds/log.sds-omp-2m4t-abe
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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)
4 by 8 by 1 processor grid
using 4 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)
4 by 8 by 1 processor grid
using 4 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 = 255 128 255
Using pppm/cg optimization. Cutoff: 1e-05.
Total charged: 6.5%. Max. charged / proc: 6.5%.
Memory usage per processor = 9.5387 Mbytes
Step PotEng Temp E_vdwl E_coul S/CPU
0 -1981859.4 325 -1997095.2 -4150.0182 0
500 -1954697.6 309.90836 -1971647.5 -4139.1468 47.887279
1000 -1943751.7 310.46792 -1960801.8 -4110.2651 46.850424
1500 -1954451.8 310.09827 -1971162.4 -4127.4242 47.176639
2000 -1954128.8 309.99429 -1970805.2 -4173.5539 46.464338
2500 -1948207.2 310.27733 -1965083.9 -4134.5961 46.270239
3000 -1951089.7 310.15616 -1967773 -4145.5322 45.656335
3500 -1953491.9 309.6225 -1970277.9 -4173.8297 46.062775
4000 -1951096.8 309.69798 -1968000.5 -4138.6997 45.895395
4500 -1950666.6 309.87261 -1967513.5 -4131.9326 46.329151
5000 -1952049.4 309.36769 -1968775.5 -4153.5048 46.103962
5500 -1952075.5 309.54817 -1968588.7 -4166.4251 45.549815
6000 -1950805.1 310.42056 -1967253.1 -4157.4396 45.392708
6500 -1951657.1 309.81722 -1968057.1 -4192.6179 45.563277
7000 -1951276.6 311.1643 -1967885.1 -4179.9303 45.255532
7500 -1951016.7 309.77681 -1967624.6 -4153.6437 45.007712
8000 -1951145.1 310.16659 -1967547 -4211.1778 45.26839
8500 -1951416 310.04109 -1967772 -4248.2148 45.328762
9000 -1951358.7 309.66148 -1967896.9 -4266.5801 44.775148
9500 -1950861.1 310.3209 -1967461.8 -4224.0594 44.858386
10000 -1951353.6 310.46991 -1967745.2 -4238.9875 44.911012
Loop time of 218.262 on 128 procs (32 MPI x 4 OpenMP) for 10000 steps with 250240 atoms
Pair time (%) = 93.6284 (42.8972)
Bond time (%) = 3.82229 (1.75124)
Kspce time (%) = 20.1728 (9.24247)
Neigh time (%) = 71.5684 (32.7901)
Comm time (%) = 17.3761 (7.96113)
Outpt time (%) = 0.00727618 (0.00333369)
Other time (%) = 11.6869 (5.35454)
FFT time (% of Kspce) = 8.75798 (43.4147)
FFT Gflps 3d (1d only) = 0.778024 41.2851
Nlocal: 7820 ave 7977 max 7563 min
Histogram: 1 1 0 5 4 1 8 4 4 4
Nghost: 9096.62 ave 9284 max 8899 min
Histogram: 1 1 1 5 6 10 4 1 2 1
Neighs: 850027 ave 870577 max 816940 min
Histogram: 1 0 1 3 3 10 1 5 6 2
Total # of neighbors = 27200871
Ave neighs/atom = 108.699
Ave special neighs/atom = 0.458312
Neighbor list builds = 1045
Dangerous builds = 0
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