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lammps/bench-nsf/sds/log.sds-omp-ranger
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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 40.929864
1000 -1943751.7 310.46792 -1960801.8 -4110.2651 41.430393
1500 -1954447 310.12989 -1971158.3 -4126.2782 41.083655
2000 -1955029.8 310.77454 -1971798.4 -4093.913 40.209356
2500 -1947790.4 310.69647 -1964655.6 -4127.585 39.74262
3000 -1950276.4 310.07855 -1966937.6 -4112.885 39.072708
3500 -1953735.7 310.23705 -1970355.6 -4135.3895 39.192457
4000 -1950203 309.06365 -1966896.8 -4170.9466 38.371911
4500 -1950713.7 310.71233 -1967354.1 -4140.8388 38.222685
5000 -1952477 309.4468 -1969276.1 -4133.8491 38.23785
5500 -1952514.7 310.94235 -1969109.7 -4207.8814 37.985648
6000 -1949987.9 309.79634 -1966493.8 -4189.894 37.324522
6500 -1951184.9 309.71539 -1967988.3 -4149.3533 37.317017
7000 -1952434.9 311.11011 -1968892.6 -4205.5217 37.241828
7500 -1950527.9 309.31771 -1967148 -4183.7891 37.020997
8000 -1950881.3 310.33225 -1967376.1 -4209.7831 36.72715
8500 -1952079.8 309.74616 -1968281.5 -4223.8852 36.490562
9000 -1950649.1 309.20233 -1967205.3 -4214.8823 35.679338
9500 -1950914.8 309.80712 -1967563.2 -4185.7869 36.24581
10000 -1952005.5 310.61971 -1968402.3 -4209.7191 36.366985
Loop time of 261.975 on 128 procs (32 MPI x 4 OpenMP) for 10000 steps with 250240 atoms
Pair time (%) = 116.3 (44.3934)
Bond time (%) = 3.80211 (1.45133)
Kspce time (%) = 22.618 (8.63365)
Neigh time (%) = 90.8168 (34.6662)
Comm time (%) = 19.4098 (7.40904)
Outpt time (%) = 0.00391322 (0.00149374)
Other time (%) = 9.02459 (3.44483)
FFT time (% of Kspce) = 4.04044 (17.8638)
FFT Gflps 3d (1d only) = 1.68643 0.403761
Nlocal: 7820 ave 8047 max 7622 min
Histogram: 2 1 4 8 4 3 5 3 0 2
Nghost: 9090.78 ave 9250 max 8952 min
Histogram: 1 4 5 6 2 4 3 2 2 3
Neighs: 850800 ave 879550 max 824927 min
Histogram: 2 2 4 2 9 2 5 4 1 1
Total # of neighbors = 27225590
Ave neighs/atom = 108.798
Ave special neighs/atom = 0.458312
Neighbor list builds = 1051
Dangerous builds = 0
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