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lammps/bench-nsf/sds/log.sds-omp-1m6t-kraken
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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 4 by 1 processor grid
using 6 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 4 by 1 processor grid
using 6 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
brick FFT buffer size/proc = 882 240 1134
Using pppm/cg optimization. Cutoff: 1e-05.
Total charged: 6.5%. Max. charged / proc: 6.5%.
Memory usage per processor = 16.8594 Mbytes
Step PotEng Temp E_vdwl E_coul S/CPU
0 -1982640.4 325 -1997095.2 -3932.4817 0
500 -1954665.3 309.61553 -1970826.8 -3914.7835 32.526494
1000 -1943532.7 309.60378 -1960097.8 -3871.088 31.206827
1500 -1955442.6 309.57181 -1971463.8 -3887.635 31.283086
2000 -1956377.7 309.53618 -1972466.6 -3964.3593 30.547745
2500 -1949533.5 309.9216 -1965733.8 -3950.4748 30.562868
3000 -1952216.3 310.13844 -1968303.3 -3934.4304 30.078949
3500 -1954182.1 309.77806 -1970176.4 -3963.8182 29.108489
4000 -1950829.6 310.02008 -1966808.2 -4000.9747 28.757118
4500 -1950926.9 309.66193 -1967111.2 -3946.7496 29.450143
5000 -1953216.9 309.81775 -1969151 -3982.7828 29.216004
5500 -1952388.3 310.45015 -1968530.4 -3957.3837 28.92706
6000 -1951783.7 309.88344 -1967799.2 -3979.6252 29.002894
6500 -1952552.9 310.39352 -1968543.4 -3993.0291 29.167472
7000 -1952052 309.66298 -1968186.3 -4003.5226 28.49844
7500 -1952012 310.39882 -1967801.8 -4010.5117 28.644027
8000 -1951502.2 310.22445 -1967510.5 -3999.3438 28.105039
8500 -1950783 309.05854 -1966731.8 -4003.4332 28.057031
9000 -1952695.4 309.80584 -1968711 -4017.9169 27.666636
9500 -1951897.5 309.80111 -1967875.9 -4026.5094 27.948111
10000 -1952483.2 310.34385 -1968244.8 -4083.1779 28.133183
Loop time of 341.395 on 96 procs (16 MPI x 6 OpenMP) for 10000 steps with 250240 atoms
Pair time (%) = 123.413 (36.1496)
Bond time (%) = 5.56218 (1.62925)
Kspce time (%) = 20.2904 (5.94336)
Neigh time (%) = 164.189 (48.0936)
Comm time (%) = 14.7393 (4.31738)
Outpt time (%) = 0.00707093 (0.00207119)
Other time (%) = 13.1941 (3.86474)
FFT time (% of Kspce) = 5.87296 (28.9446)
FFT Gflps 3d (1d only) = 0.933737 26.8035
Nlocal: 15640 ave 15832 max 15300 min
Histogram: 1 0 0 0 0 4 6 2 1 2
Nghost: 11607.3 ave 11779 max 11481 min
Histogram: 2 3 2 2 1 2 0 0 3 1
Neighs: 1.7013e+06 ave 1.72728e+06 max 1.66224e+06 min
Histogram: 1 0 0 0 4 1 7 1 1 1
Total # of neighbors = 27220734
Ave neighs/atom = 108.779
Ave special neighs/atom = 0.458312
Neighbor list builds = 1048
Dangerous builds = 0
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