Added example of SPCE hydration, LJ + q
This commit is contained in:
Agilio Padua
@ -9,6 +9,9 @@ to the final states.
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* `CH4hyd` -- free energy of hydration of methane (simple). FEP
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and FDTI methods.
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* `SPCEhyd` -- free energy of hydration of SPCE water (simple). FEP
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in separate steps for the LJ sites and the atomic charges.
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* `CH4-CF4` -- free energy difference of transforming methane into
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perfluoromethane, in water (quite simple). FEP and BAR methods.
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45
examples/USER/fep/SPCEhyd/README.md
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45
examples/USER/fep/SPCEhyd/README.md
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@ -0,0 +1,45 @@
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Free Energy of Hydration of SPCE Water
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======================================
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Example calculation of the free energy of hydration of water with
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LAMMPS using *compute fep*, *fix adapt/fep* and *pair lj/cut/soft*.
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The Lennard-Jones sites and the electrostatic charges are
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created/annihilated in separate runs, which simplifies the use of
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*fix adapt/fep* and *compute fep*. The Lennard-Jones sites are handled
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using soft core potentials (*pair lj/cut/soft*). Trajectories are at
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constant NpT, so corrections for the fluctuating volume are included.
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The following directories contain input files and results for
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calculations using free-energy perturbation (FEP):
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* `mols` -- molecule description files and force field database used
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to create the initial configuration used for the simulations
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`data.lmp`
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* `fep01` -- Calculation using FEP, multi-stage creation of one SPC/E
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molecule, LJ and q. Results in `fep01-lj.fep` and `fep01-lj.fep`
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* `fep10` -- Calculation using FEP, multi-stage deletion of one SPC/E
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molecule, q and LJ. Results in `fep10-q.fep` and `fep10-lj.fep`
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The Python script `fep.py` found in the
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`tools` directory can be used to calculate the free-energy differences
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corresponding to the transformations above:
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fep.py 300 < fep01-lj.fep
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fep.py 300 < fep01-q.fep
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fep.py 300 < fep10-q.fep
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fep.py 300 < fep10-lj.fep
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The outputs are in kcal/mol and can be compared with the experimental
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value of -6.3 kcal/mol, or with a simulation value from the literature
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of -6.7 kcal/mol
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[Gonçalves, Stassen, Pure Appl Chem 76 (2004) 231](https://doi.org/10.1351/pac200476010231).
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These example calculations are for tutorial purposes only. The results
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may not be of research quality (not enough sampling, size of the step
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in lambda not optimized, etc.)
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22
examples/USER/fep/SPCEhyd/fep01/fep01-lj.fep
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22
examples/USER/fep/SPCEhyd/fep01/fep01-lj.fep
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@ -0,0 +1,22 @@
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# Time-averaged data for fix FEP
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# TimeStep c_FEP[1] c_FEP[2] c_FEP[3]
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100000 0.00203701 17656.7 17717
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200000 0.0148799 17235.9 17669.1
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300000 0.0478517 16378 17736.4
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400000 0.100195 15034.8 17725.7
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500000 0.218866 12390.7 17698.7
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600000 0.371395 9907.37 17731.1
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700000 0.613593 7317.6 17750.5
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800000 0.895639 5984.39 17714.3
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900000 0.638838 8921.42 17726.2
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1000000 0.372214 11782.7 17728.6
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1100000 0.295555 12613 17730.3
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1200000 0.152975 15013.7 17792.5
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1300000 0.106403 15927.4 17737.2
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1400000 0.0570002 16875.1 17725.9
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1500000 0.0182185 17924.9 17790.8
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1600000 -0.0319612 19263.7 17775.1
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1700000 -0.0684472 20338.7 17786.9
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1800000 -0.0941487 21136.1 17764.8
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1900000 -0.132444 22374 17750.6
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2000000 -0.153928 23156.8 17744.8
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592
examples/USER/fep/SPCEhyd/fep01/fep01-lj.out
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592
examples/USER/fep/SPCEhyd/fep01/fep01-lj.out
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@ -0,0 +1,592 @@
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LAMMPS (29 Oct 2020)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/lammps/src/comm.cpp:94)
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using 1 OpenMP thread(s) per MPI task
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Reading data file ...
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orthogonal box = (0.0000000 0.0000000 0.0000000) to (29.204526 29.204526 29.204526)
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2 by 2 by 3 MPI processor grid
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reading atoms ...
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1800 atoms
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scanning bonds ...
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1 = max bonds/atom
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scanning angles ...
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1 = max angles/atom
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reading bonds ...
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1200 bonds
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reading angles ...
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600 angles
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Finding 1-2 1-3 1-4 neighbors ...
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special bond factors lj: 0 0 0.5
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special bond factors coul: 0 0 0.5
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2 = max # of 1-2 neighbors
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1 = max # of 1-3 neighbors
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1 = max # of 1-4 neighbors
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2 = max # of special neighbors
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special bonds CPU = 0.001 seconds
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read_data CPU = 0.018 seconds
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Finding SHAKE clusters ...
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0 = # of size 2 clusters
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600 = # of size 3 clusters
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0 = # of size 4 clusters
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0 = # of frozen angles
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find clusters CPU = 0.001 seconds
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Setting atom values ...
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3 settings made for charge
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PPPM initialization ...
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using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
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G vector (1/distance) = 0.25066829
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grid = 20 20 20
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stencil order = 5
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estimated absolute RMS force accuracy = 0.0030719151
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estimated relative force accuracy = 9.250981e-06
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using double precision FFTW3
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3d grid and FFT values/proc = 3757 800
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Neighbor list info ...
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 14
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ghost atom cutoff = 14
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binsize = 7, bins = 5 5 5
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3 neighbor lists, perpetual/occasional/extra = 3 0 0
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(1) pair lj/cut/coul/long, perpetual, skip from (3)
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attributes: half, newton on
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pair build: skip
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stencil: none
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bin: none
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(2) pair lj/cut/soft, perpetual, skip from (3)
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attributes: half, newton on
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pair build: skip
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stencil: none
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bin: none
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(3) neighbor class addition, perpetual
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attributes: half, newton on
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pair build: half/bin/newton
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stencil: half/bin/3d/newton
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bin: standard
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Setting up Verlet run ...
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Unit style : real
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Current step : 0
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Time step : 1
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Per MPI rank memory allocation (min/avg/max) = 9.477 | 9.489 | 9.507 Mbytes
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Step CPU TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Volume Density
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0 0 1344.7207 1251.046 93.67475 54.469999 30049.554 -30010.349 300 10284.691 24908.667 0.72058313
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5000 28.694564 -5486.1043 1288.3881 -6774.4924 1379.4864 21688.643 -30296.277 308.95461 54.310852 17485.125 1.0265163
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10000 60.154999 -5445.984 1289.4468 -6735.4308 1414.0583 21715.025 -30296.898 309.2085 479.66554 17890.87 1.003236
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15000 93.146023 -5513.8313 1247.6759 -6761.5072 1299.4795 21790.371 -30301.687 299.19185 -508.0062 17325.35 1.0359828
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20000 125.27418 -5449.2886 1284.4959 -6733.7844 1413.7763 21713.785 -30296.156 308.02126 590.93324 17813.863 1.0075729
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25000 159.91521 -5488.9702 1263.558 -6752.5282 1419.1433 21691.575 -30298.164 303.00038 745.03072 17529.113 1.0239403
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30000 192.99516 -5560.7692 1261.1821 -6821.9512 1417.204 21619.369 -30296.506 302.43062 247.03569 17579.175 1.0210243
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35000 226.31455 -5475.9339 1217.5826 -6693.5164 1416.6051 21740.37 -30296.23 291.97549 585.78922 17897.211 1.0028805
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40000 257.38113 -5547.1985 1242.3037 -6789.5022 1368.836 21696.099 -30299.114 297.90361 -308.25384 17644.122 1.017266
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45000 290.1833 -5546.482 1247.5586 -6794.0405 1478.3456 21579.538 -30298.856 299.16372 1088.2882 17592.834 1.0202316
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50000 323.27342 -5587.1305 1245.2866 -6832.4171 1494.5555 21518.708 -30301.175 298.6189 1294.6268 17477.389 1.0269707
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55000 357.01676 -5579.512 1240.4584 -6819.9704 1395.6861 21642.898 -30295.857 297.46109 -99.93318 17770.807 1.0100141
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60000 388.82447 -5489.9387 1234.3341 -6724.2728 1285.7293 21870.543 -30295.028 295.99251 -1147.8529 17885.706 1.0035257
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65000 422.87575 -5552.7156 1212.0793 -6764.7949 1333.565 21754.173 -30298.11 290.65582 -712.18036 17669.638 1.015797
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70000 457.6093 -5497.6045 1258.538 -6756.1425 1322.4574 21754.169 -30297.784 301.79659 -688.38797 17616.532 1.0188592
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75000 491.97196 -5625.4891 1179.169 -6804.6581 1390.1744 21637.212 -30297.753 282.76395 42.978393 17500.681 1.0256038
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80000 525.96216 -5522.0997 1232.6571 -6754.7568 1341.1534 21770.924 -30301.663 295.59035 -265.75148 17495.977 1.0258796
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85000 559.772 -5429.8519 1249.9284 -6679.7803 1347.2093 21813.241 -30297.861 299.732 -111.81756 17957.604 0.9995078
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90000 593.75975 -5560.9592 1265.0979 -6826.0571 1463.6326 21567.748 -30297.643 303.36965 599.30412 17830.144 1.0066528
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95000 627.953 -5544.2442 1277.7084 -6821.9526 1407.1904 21633.729 -30299.133 306.39364 192.51289 17668.067 1.0158873
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100000 662.08715 -5474.8467 1286.3434 -6761.1902 1377.3305 21690.898 -30299.316 308.46431 -161.00615 17888.012 1.0033963
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Loop time of 662.087 on 12 procs for 100000 steps with 1800 atoms
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Performance: 13.050 ns/day, 1.839 hours/ns, 151.038 timesteps/s
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94.9% CPU use with 12 MPI tasks x 1 OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 345.52 | 374.93 | 410.41 | 88.0 | 56.63
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Bond | 1.2655 | 1.3414 | 1.443 | 5.2 | 0.20
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Kspace | 99.52 | 135.77 | 165.42 | 148.0 | 20.51
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Neigh | 28.904 | 28.95 | 28.997 | 0.6 | 4.37
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Comm | 41.498 | 45.503 | 50.663 | 51.8 | 6.87
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Output | 0.0013665 | 0.0014183 | 0.0018614 | 0.4 | 0.00
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Modify | 49.685 | 64.033 | 72.601 | 117.1 | 9.67
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Other | | 11.56 | | | 1.75
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Nlocal: 150.000 ave 169 max 133 min
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Histogram: 1 2 1 1 2 1 0 3 0 1
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Nghost: 6036.17 ave 6092 max 5976 min
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Histogram: 3 1 0 0 0 1 3 2 0 2
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Neighs: 86433.7 ave 96904 max 78425 min
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Histogram: 3 1 1 0 2 1 1 0 1 2
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Total # of neighbors = 1037204
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Ave neighs/atom = 576.22444
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Ave special neighs/atom = 2.0000000
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Neighbor list builds = 4498
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Dangerous builds = 9
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PPPM initialization ...
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using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
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G vector (1/distance) = 0.25099061
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grid = 18 18 18
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stencil order = 5
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estimated absolute RMS force accuracy = 0.0035434233
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estimated relative force accuracy = 1.0670914e-05
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using double precision FFTW3
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3d grid and FFT values/proc = 3328 648
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FEP settings ...
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temperature = 300.000000
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tail no
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lj/cut/soft lambda 1-2 3-4
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Neighbor list info ...
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 14
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ghost atom cutoff = 14
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binsize = 7, bins = 4 4 4
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3 neighbor lists, perpetual/occasional/extra = 3 0 0
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(1) pair lj/cut/coul/long, perpetual, skip from (3)
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attributes: half, newton on
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pair build: skip
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stencil: none
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bin: none
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(2) pair lj/cut/soft, perpetual, skip from (3)
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attributes: half, newton on
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pair build: skip
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stencil: none
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bin: none
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(3) neighbor class addition, perpetual
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attributes: half, newton on
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pair build: half/bin/newton
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stencil: half/bin/3d/newton
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bin: standard
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Setting up Verlet run ...
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Unit style : real
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Current step : 0
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Time step : 1
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Per MPI rank memory allocation (min/avg/max) = 9.473 | 9.524 | 9.885 Mbytes
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Step TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Density v_lambda
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0 -5474.8313 1286.3434 -6761.1748 1377.3305 21729.814 -30338.216 308.46431 -145.89091 1.0033963 0
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5000 -5501.3742 1227.5839 -6728.9581 1383.6091 21832.227 -30338.792 294.37381 197.29783 1.0066092 0.0025
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10000 -5464.6748 1299.6003 -6764.2751 1422.869 21700.714 -30339.338 311.64329 911.1393 1.0308533 0.005
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15000 -5570.8381 1254.6639 -6825.502 1432.6295 21661.321 -30337.889 300.86757 606.08029 1.0232505 0.0075
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20000 -5517.9977 1279.1 -6797.0976 1408.873 21713.571 -30334.986 306.72733 71.014518 1.00536 0.01
|
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25000 -5502.8662 1256.1509 -6759.0171 1354.4185 21819.904 -30335.966 301.22416 -280.3804 1.0121715 0.0125
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30000 -5479.0987 1247.8675 -6726.9662 1413.5362 21734.153 -30338.534 299.23779 347.7292 1.0037264 0.015
|
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35000 -5507.6469 1301.4131 -6809.06 1460.033 21614.564 -30336.109 312.07801 771.56011 1.0011707 0.0175
|
||||
40000 -5487.2955 1295.7159 -6783.0113 1321.8494 21814.192 -30340.297 310.71181 -399.68468 1.0295009 0.02
|
||||
45000 -5582.7908 1203.9957 -6786.7865 1428.232 21690.272 -30335.2 288.71737 516.0938 1.0238261 0.0225
|
||||
50000 -5543.0112 1239.5077 -6782.5189 1442.8695 21660.077 -30336.998 297.23314 966.89878 1.0234172 0.025
|
||||
55000 -5590.3604 1232.4497 -6822.8101 1322.5893 21772.961 -30338.359 295.54062 -790.54432 1.0210518 0.0275
|
||||
60000 -5479.6266 1218.6941 -6698.3207 1363.233 21839.328 -30336.264 292.24204 102.67075 1.0069364 0.03
|
||||
65000 -5492.8433 1277.3976 -6770.2409 1361.2794 21754.915 -30335.072 306.31909 -345.94035 1.0111736 0.0325
|
||||
70000 -5564.9632 1256.2689 -6821.2322 1418.089 21663.812 -30334.208 301.25246 -235.62062 1.0000081 0.035
|
||||
75000 -5431.4667 1233.6963 -6665.163 1385.2972 21867.508 -30337.413 295.83957 605.68584 1.015264 0.0375
|
||||
80000 -5560.6719 1236.9415 -6797.6134 1374.1241 21748.636 -30335.156 296.61776 -202.53528 1.015924 0.04
|
||||
85000 -5636.8905 1233.835 -6870.7255 1480.1666 21576.608 -30340.174 295.87281 827.4631 1.0212177 0.0425
|
||||
90000 -5551.2917 1222.5755 -6773.8672 1452.5674 21638.206 -30335.595 293.1728 661.99097 1.0090475 0.045
|
||||
95000 -5543.8224 1249.9355 -6793.758 1396.082 21724.933 -30339.764 299.73372 201.87719 1.0163116 0.0475
|
||||
100000 -5558.5664 1227.1814 -6785.7479 1463.1907 21666.038 -30337.879 294.2773 955.6758 1.0158894 0.05
|
||||
105000 -5507.0698 1233.0098 -6740.0796 1356.1635 21774.574 -30334.594 295.67493 -359.01022 1.0056685 0.0525
|
||||
110000 -5561.0676 1221.0774 -6782.145 1403.5966 21692.913 -30337.463 292.81355 -87.113696 1.0133037 0.055
|
||||
115000 -5526.6141 1243.9541 -6770.5682 1475.7194 21626.703 -30337.179 298.29937 855.85038 1.0118327 0.0575
|
||||
120000 -5555.6741 1253.3796 -6809.0538 1346.5604 21755.315 -30340.743 300.55961 -1079.5856 0.98312027 0.06
|
||||
125000 -5620.4084 1221.0146 -6841.423 1406.8142 21677.116 -30335.053 292.7985 -61.600379 1.0173627 0.0625
|
||||
130000 -5586.4001 1204.2423 -6790.6425 1352.9098 21770.892 -30339.505 288.77651 -460.92375 1.0164837 0.065
|
||||
135000 -5568.5186 1239.2748 -6807.7934 1401.8615 21748.687 -30340.555 297.17728 371.66677 1.0241473 0.0675
|
||||
140000 -5526.4808 1249.0145 -6775.4953 1424.2185 21664.576 -30340.16 299.51285 520.63161 1.0238118 0.07
|
||||
145000 -5532.8733 1254.9515 -6787.8248 1379.0629 21737.241 -30337.358 300.93654 -64.517937 1.0105756 0.0725
|
||||
150000 -5549.4332 1228.3832 -6777.8163 1428.5036 21702.196 -30337.055 294.56547 363.42307 1.0052127 0.075
|
||||
155000 -5547.9284 1256.6973 -6804.6257 1379.9059 21727.03 -30338.382 301.35519 35.503942 1.0222903 0.0775
|
||||
160000 -5481.1383 1320.4344 -6801.5727 1390.3369 21729.299 -30337.062 316.63929 50.667563 1.0171266 0.08
|
||||
165000 -5560.7321 1247.5004 -6808.2325 1422.2771 21662.917 -30341.024 299.14978 56.116137 1.0020068 0.0825
|
||||
170000 -5541.3469 1257.9624 -6799.3094 1381.0133 21739.612 -30336.303 301.65856 -176.83515 1.0084433 0.085
|
||||
175000 -5481.784 1239.9656 -6721.7496 1366.9952 21834.266 -30335.454 297.34293 377.28019 1.0297034 0.0875
|
||||
180000 -5609.1447 1180.414 -6789.5587 1410.9273 21683.391 -30338.821 283.06249 203.46781 1.013427 0.09
|
||||
185000 -5508.6637 1237.4229 -6746.0866 1401.5929 21736.318 -30334.806 296.7332 287.44715 1.0114427 0.0925
|
||||
190000 -5524.666 1249.3421 -6774.008 1414.6887 21711.574 -30338.223 299.5914 108.63857 0.99681381 0.095
|
||||
195000 -5613.4475 1179.1603 -6792.6078 1415.5702 21704.669 -30335.058 282.76187 -4.252137 1.0025742 0.0975
|
||||
200000 -5577.1744 1219.3392 -6796.5136 1358.774 21688.932 -30339.219 292.39674 -339.31655 1.0272643 0.1
|
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|
||||
1575000 -5468.3273 1283.6822 -6752.0094 1361.1407 21787.216 -30336.574 307.82614 -164.38813 1.0083064 0.7875
|
||||
1580000 -5488.0146 1232.0833 -6720.0979 1320.826 21829.873 -30335.918 295.45277 -417.97233 1.018807 0.79
|
||||
1585000 -5535.136 1231.2656 -6766.4015 1440.3397 21691.223 -30338.944 295.25667 686.24285 1.0137355 0.7925
|
||||
1590000 -5507.2274 1257.8264 -6765.0537 1388.9839 21718.772 -30335.685 301.62593 -138.69824 1.003965 0.795
|
||||
1595000 -5493.0812 1223.4504 -6716.5316 1396.9927 21762.807 -30334.042 293.38261 250.04963 1.0085422 0.7975
|
||||
1600000 -5542.7694 1256.563 -6799.3324 1383.1567 21709.773 -30338.003 301.32298 -51.465013 1.0131684 0.8
|
||||
1605000 -5453.3692 1285.3523 -6738.7215 1362.5454 21803.391 -30335.547 308.22664 -321.46323 1.0029343 0.8025
|
||||
1610000 -5503.9352 1259.2527 -6763.188 1421.5945 21696.436 -30334.944 301.96798 625.60637 1.0255178 0.805
|
||||
1615000 -5476.5761 1246.0171 -6722.5932 1347.6694 21806.697 -30336.05 298.79408 -91.329161 1.0116498 0.8075
|
||||
1620000 -5507.707 1237.031 -6744.738 1371.7693 21775.289 -30334.991 296.63921 -213.66643 1.0063229 0.81
|
||||
1625000 -5456.168 1228.6159 -6684.7839 1372.1719 21806.244 -30336.186 294.62128 293.33707 1.0094967 0.8125
|
||||
1630000 -5650.3002 1225.7447 -6876.0449 1465.0474 21543.498 -30336.757 293.93277 417.30626 1.0158098 0.815
|
||||
1635000 -5450.49 1275.0111 -6725.5011 1481.2268 21684.726 -30337.105 305.74683 1426.6931 1.0094353 0.8175
|
||||
1640000 -5617.7996 1227.1912 -6844.9908 1412.9007 21647.959 -30339.808 294.27965 -64.670241 1.0184979 0.82
|
||||
1645000 -5479.4668 1286.8935 -6766.3603 1430.311 21716.402 -30338.791 308.59622 613.1652 1.002358 0.8225
|
||||
1650000 -5500.2183 1280.3487 -6780.567 1385.4426 21748.104 -30337.348 307.02677 -65.179279 1.0098634 0.825
|
||||
1655000 -5560.2962 1223.2516 -6783.5478 1311.1561 21783.296 -30335.262 293.33493 -1444.809 0.98862533 0.8275
|
||||
1660000 -5560.1654 1221.3779 -6781.5433 1384.641 21766.196 -30337.4 292.88562 -30.809802 1.0055892 0.83
|
||||
1665000 -5459.1135 1261.4358 -6720.5493 1334.6877 21855.177 -30336.221 302.49147 -691.93836 0.98631443 0.8325
|
||||
1670000 -5426.4876 1277.2456 -6703.7331 1301.4361 21883.289 -30338.807 306.28264 -769.6473 1.0029395 0.835
|
||||
1675000 -5560.3658 1228.1155 -6788.4813 1421.5285 21710.575 -30339.538 294.50128 134.14929 0.99950546 0.8375
|
||||
1680000 -5533.0079 1239.2308 -6772.2386 1466.9684 21661.29 -30336.838 297.16672 1000.7926 1.0093582 0.84
|
||||
1685000 -5532.7803 1282.6992 -6815.4795 1387.5896 21673.135 -30336.269 307.59043 -293.90054 1.0036548 0.8425
|
||||
1690000 -5533.8573 1242.0398 -6775.8971 1295.4859 21813.204 -30335.918 297.84032 -1072.3783 1.0103958 0.845
|
||||
1695000 -5569.1131 1236.3099 -6805.423 1391.4947 21734.459 -30337.665 296.46629 -42.852437 1.0020314 0.8475
|
||||
1700000 -5514.6926 1236.9596 -6751.6522 1297.2083 21861.079 -30337.966 296.6221 -1035.3111 1.0148487 0.85
|
||||
1705000 -5481.7854 1264.9348 -6746.7202 1394.4051 21765.618 -30334.989 303.33053 68.230386 0.99805471 0.8525
|
||||
1710000 -5628.7652 1218.5732 -6847.3385 1424.8975 21629.726 -30339.018 292.21306 -18.822494 1.0061359 0.855
|
||||
1715000 -5535.4768 1269.0696 -6804.5464 1310.4991 21778.662 -30338.107 304.32206 -1128.3429 1.0076215 0.8575
|
||||
1720000 -5612.6083 1193.1968 -6805.8051 1383.4907 21742.438 -30339.657 286.12782 -186.2314 1.0077134 0.86
|
||||
1725000 -5483.1527 1278.2192 -6761.3719 1414.7937 21718.362 -30332.789 306.51613 275.89425 0.99757317 0.8625
|
||||
1730000 -5507.2292 1239.3969 -6746.626 1349.4125 21760.595 -30336.33 297.20655 -160.96278 1.0175868 0.865
|
||||
1735000 -5471.6725 1274.6169 -6746.2893 1353.4867 21778.13 -30334.321 305.65228 -455.73375 0.99473861 0.8675
|
||||
1740000 -5457.1173 1292.0777 -6749.195 1354.1425 21798.549 -30337.698 309.83938 105.28166 1.013856 0.87
|
||||
1745000 -5526.7699 1217.2299 -6743.9998 1374.1349 21775.087 -30335.943 291.89093 21.249651 1.0097813 0.8725
|
||||
1750000 -5558.9441 1238.0218 -6796.966 1398.6419 21742.403 -30337.165 296.87681 258.79723 1.0189989 0.875
|
||||
1755000 -5510.581 1278.8181 -6789.3991 1388.2658 21710.876 -30337.981 306.65974 475.10366 1.0315721 0.8775
|
||||
1760000 -5530.9869 1295.8685 -6826.8554 1479.5118 21573.341 -30338.944 310.74841 748.89788 1.0132734 0.88
|
||||
1765000 -5533.3839 1317.0507 -6850.4347 1435.6808 21644.207 -30333.746 315.8279 594.0529 1.0192713 0.8825
|
||||
1770000 -5465.8084 1240.5045 -6706.3129 1292.0385 21900.378 -30339.129 297.47215 -1025.2013 1.0024888 0.885
|
||||
1775000 -5599.0359 1221.6792 -6820.7151 1462.1624 21619.581 -30339.425 292.95787 626.3862 1.0091902 0.8875
|
||||
1780000 -5538.0385 1264.6729 -6802.7114 1372.7663 21730.471 -30338.894 303.26773 -192.55416 1.0065058 0.89
|
||||
1785000 -5428.1822 1333.9892 -6762.1715 1389.1017 21728.7 -30336.27 319.88974 104.29655 1.0139352 0.8925
|
||||
1790000 -5508.9545 1287.0739 -6796.0284 1445.185 21652.743 -30336.902 308.63947 391.87637 1.0000323 0.895
|
||||
1795000 -5523.6516 1235.1646 -6758.8162 1418.1244 21721.296 -30337.575 296.19166 666.61502 1.0229146 0.8975
|
||||
1800000 -5572.6377 1214.1205 -6786.7582 1392.4223 21722.483 -30335.66 291.14528 -97.658277 1.0013673 0.9
|
||||
1805000 -5546.2419 1219.6808 -6765.9227 1366.9631 21762.107 -30337.944 292.47866 -57.351578 1.0188349 0.9025
|
||||
1810000 -5570.7715 1247.1279 -6817.8994 1386.5773 21707.994 -30338.467 299.06045 128.40982 1.018309 0.905
|
||||
1815000 -5527.1768 1236.8139 -6763.9907 1370.0226 21756.947 -30337.433 296.58716 -58.429002 1.0156077 0.9075
|
||||
1820000 -5392.8702 1296.598 -6689.4682 1422.7107 21835.725 -30339.535 310.92334 1096.9698 1.0098001 0.91
|
||||
1825000 -5403.1407 1273.2353 -6676.3761 1398.7473 21821.771 -30338.272 305.32099 575.09164 1.009625 0.9125
|
||||
1830000 -5533.275 1223.962 -6757.237 1302.4782 21879.688 -30335.303 293.50528 -794.93635 1.0164392 0.915
|
||||
1835000 -5537.9594 1230.3716 -6768.331 1359.2088 21780.105 -30337.746 295.04229 -301.96771 1.012533 0.9175
|
||||
1840000 -5496.5607 1259.4196 -6755.9803 1392.4138 21810.816 -30335.129 302.00799 308.79809 1.0087261 0.92
|
||||
1845000 -5516.8276 1233.6195 -6750.4471 1356.0628 21770.257 -30336.985 295.82114 -563.13925 0.99534053 0.9225
|
||||
1850000 -5551.2862 1216.2779 -6767.5641 1315.4137 21779.186 -30338.525 291.66263 -1234.4928 0.9977088 0.925
|
||||
1855000 -5514.4008 1278.8525 -6793.2533 1477.9866 21661.793 -30338.935 306.668 1192.9778 1.0126178 0.9275
|
||||
1860000 -5445.2459 1262.0113 -6707.2573 1295.8277 21920.956 -30333.967 302.62948 -1093.2105 0.98876382 0.93
|
||||
1865000 -5479.9894 1263.9698 -6743.9592 1342.5201 21812.688 -30335.4 303.09913 -141.70262 1.018338 0.9325
|
||||
1870000 -5526.4829 1205.3702 -6731.8531 1376.0037 21811.821 -30332.663 289.04698 186.81383 1.0172778 0.935
|
||||
1875000 -5566.9793 1221.657 -6788.6363 1352.419 21753.184 -30332.134 292.95254 -421.96475 1.0091425 0.9375
|
||||
1880000 -5497.1676 1282.0374 -6779.205 1398.213 21722.715 -30339.838 307.43173 37.827778 1.0039977 0.94
|
||||
1885000 -5557.4404 1233.9174 -6791.3578 1449.936 21642.09 -30339.056 295.89259 883.49759 1.0130214 0.9425
|
||||
1890000 -5506.733 1295.1267 -6801.8597 1297.6178 21817.614 -30338.332 310.57052 -1073.8778 1.0180788 0.945
|
||||
1895000 -5533.7516 1257.448 -6791.1996 1345.2106 21764.458 -30338.571 301.53521 -526.55649 1.0121615 0.9475
|
||||
1900000 -5541.0051 1258.9341 -6799.9391 1381.6398 21733.321 -30338.593 301.89155 -252.04317 1.008764 0.95
|
||||
1905000 -5609.2146 1182.6597 -6791.8743 1350.4308 21757.084 -30338.743 283.60101 -97.157492 1.0309631 0.9525
|
||||
1910000 -5571.9982 1254.2855 -6826.2837 1389.361 21684.388 -30336.514 300.77683 -350.37238 1.0002085 0.955
|
||||
1915000 -5504.046 1277.8838 -6781.9299 1392.3191 21732.799 -30339.549 306.43569 295.58866 1.0234965 0.9575
|
||||
1920000 -5500.6241 1311.1129 -6811.737 1384.3734 21674.326 -30341.238 314.40401 84.788637 1.0209565 0.96
|
||||
1925000 -5529.7992 1229.6795 -6759.4787 1408.9276 21763.324 -30339.966 294.87632 215.06361 1.0061547 0.9625
|
||||
1930000 -5444.6302 1282.6892 -6727.3194 1334.5948 21864.664 -30333.059 307.58803 -76.344233 1.0195039 0.965
|
||||
1935000 -5506.5314 1250.2755 -6756.8069 1346.0266 21804.791 -30335.384 299.81524 -400.10311 1.009444 0.9675
|
||||
1940000 -5595.6735 1257.0187 -6852.6922 1445.275 21568.516 -30337.62 301.43225 543.8544 1.0288045 0.97
|
||||
1945000 -5555.7495 1224.7877 -6780.5372 1333.6985 21795.754 -30338.445 293.70329 -560.62987 1.0145559 0.9725
|
||||
1950000 -5481.8697 1239.3038 -6721.1735 1436.353 21745.545 -30335.269 297.18424 1090.0854 1.024844 0.975
|
||||
1955000 -5586.7772 1263.8812 -6850.6584 1479.012 21594.084 -30335.219 303.07787 1031.8973 1.018222 0.9775
|
||||
1960000 -5495.753 1254.4979 -6750.2508 1386.5525 21763.46 -30336.981 300.82776 72.271681 1.0073177 0.98
|
||||
1965000 -5532.6074 1226.085 -6758.6924 1373.4537 21763.717 -30335.48 294.01437 49.27447 1.0207726 0.9825
|
||||
1970000 -5592.2371 1226.5746 -6818.8117 1393.679 21701.959 -30338.233 294.13177 150.06013 1.0325882 0.985
|
||||
1975000 -5564.1305 1237.5805 -6801.711 1398.2423 21736.76 -30338.459 296.77099 278.42773 1.0180523 0.9875
|
||||
1980000 -5482.7493 1267.38 -6750.1292 1354.4265 21816.978 -30337.136 303.91688 -264.92549 1.0116111 0.99
|
||||
1985000 -5486.0145 1244.3436 -6730.358 1338.1288 21844.074 -30336.86 298.39277 76.865939 1.0287137 0.9925
|
||||
1990000 -5518.5592 1251.3748 -6769.9341 1251.2427 21885.87 -30337.966 300.07886 -1536.5189 1.0130877 0.995
|
||||
1995000 -5487.626 1271.8163 -6759.4423 1356.5853 21769.656 -30337.831 304.9807 -374.70018 1.0071102 0.9975
|
||||
2000000 -5510.6051 1219.5403 -6730.1454 1414.2091 21757.343 -30335.348 292.44495 576.54022 1.0102751 1
|
||||
Loop time of 13908.6 on 12 procs for 2000000 steps with 1800 atoms
|
||||
|
||||
Performance: 12.424 ns/day, 1.932 hours/ns, 143.796 timesteps/s
|
||||
95.4% CPU use with 12 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 7652.9 | 8199.2 | 8886.6 | 354.2 | 58.95
|
||||
Bond | 25.21 | 26.012 | 27.096 | 14.0 | 0.19
|
||||
Kspace | 2159 | 2762 | 3232.9 | 533.0 | 19.86
|
||||
Neigh | 571.65 | 572.66 | 573.54 | 2.5 | 4.12
|
||||
Comm | 806.99 | 869.79 | 940.86 | 190.9 | 6.25
|
||||
Output | 0.032536 | 0.034245 | 0.041095 | 1.2 | 0.00
|
||||
Modify | 959.22 | 1140.3 | 1306.8 | 448.8 | 8.20
|
||||
Other | | 338.6 | | | 2.43
|
||||
|
||||
Nlocal: 150.000 ave 159 max 140 min
|
||||
Histogram: 1 0 2 2 0 2 2 1 0 2
|
||||
Nghost: 6121.33 ave 6236 max 6003 min
|
||||
Histogram: 2 0 0 3 0 2 2 2 0 1
|
||||
Neighs: 87038.7 ave 96826 max 77686 min
|
||||
Histogram: 2 0 1 3 0 1 2 1 1 1
|
||||
|
||||
Total # of neighbors = 1044464
|
||||
Ave neighs/atom = 580.25778
|
||||
Ave special neighs/atom = 2.0000000
|
||||
Neighbor list builds = 89191
|
||||
Dangerous builds = 0
|
||||
Total wall time: 4:02:50
|
||||
22
examples/USER/fep/SPCEhyd/fep01/fep01-q.fep
Normal file
22
examples/USER/fep/SPCEhyd/fep01/fep01-q.fep
Normal file
@ -0,0 +1,22 @@
|
||||
# Time-averaged data for fix FEP
|
||||
# TimeStep c_FEP[1] c_FEP[2] c_FEP[3]
|
||||
100000 -0.00130466 18193.2 17742.3
|
||||
200000 -0.027526 18951.4 17742.7
|
||||
300000 -0.0459414 19629.2 17752.3
|
||||
400000 -0.0857092 21019.8 17772.6
|
||||
500000 -0.0982497 21457.5 17731.3
|
||||
600000 -0.137334 23057.4 17808.5
|
||||
700000 -0.170804 24395.7 17801
|
||||
800000 -0.223064 26797.3 17738.8
|
||||
900000 -0.261826 28800 17791.7
|
||||
1000000 -0.286374 30143.5 17783.4
|
||||
1100000 -0.349306 33728.2 17757.7
|
||||
1200000 -0.408164 37435.9 17787.7
|
||||
1300000 -0.496871 43896.5 17766.2
|
||||
1400000 -0.602917 53115.7 17749.9
|
||||
1500000 -0.72768 65474.3 17765
|
||||
1600000 -0.793802 73873.7 17785.7
|
||||
1700000 -0.912421 92487.7 17754.8
|
||||
1800000 -1.02249 109518 17762.7
|
||||
1900000 -1.12599 130115 17752.5
|
||||
2000000 -1.2899 174891 17768.3
|
||||
561
examples/USER/fep/SPCEhyd/fep01/fep01-q.out
Normal file
561
examples/USER/fep/SPCEhyd/fep01/fep01-q.out
Normal file
@ -0,0 +1,561 @@
|
||||
LAMMPS (29 Oct 2020)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/lammps/src/comm.cpp:94)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
Reading data file ...
|
||||
orthogonal box = (0.0000000 0.0000000 0.0000000) to (29.204526 29.204526 29.204526)
|
||||
2 by 2 by 3 MPI processor grid
|
||||
reading atoms ...
|
||||
1800 atoms
|
||||
scanning bonds ...
|
||||
1 = max bonds/atom
|
||||
scanning angles ...
|
||||
1 = max angles/atom
|
||||
reading bonds ...
|
||||
1200 bonds
|
||||
reading angles ...
|
||||
600 angles
|
||||
Finding 1-2 1-3 1-4 neighbors ...
|
||||
special bond factors lj: 0 0 0.5
|
||||
special bond factors coul: 0 0 0.5
|
||||
2 = max # of 1-2 neighbors
|
||||
1 = max # of 1-3 neighbors
|
||||
1 = max # of 1-4 neighbors
|
||||
2 = max # of special neighbors
|
||||
special bonds CPU = 0.002 seconds
|
||||
read_data CPU = 0.019 seconds
|
||||
Finding SHAKE clusters ...
|
||||
0 = # of size 2 clusters
|
||||
600 = # of size 3 clusters
|
||||
0 = # of size 4 clusters
|
||||
0 = # of frozen angles
|
||||
find clusters CPU = 0.001 seconds
|
||||
Setting atom values ...
|
||||
3 settings made for charge
|
||||
PPPM initialization ...
|
||||
using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
|
||||
G vector (1/distance) = 0.25066829
|
||||
grid = 20 20 20
|
||||
stencil order = 5
|
||||
estimated absolute RMS force accuracy = 0.0030719151
|
||||
estimated relative force accuracy = 9.250981e-06
|
||||
using double precision FFTW3
|
||||
3d grid and FFT values/proc = 3757 800
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 10 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 14
|
||||
ghost atom cutoff = 14
|
||||
binsize = 7, bins = 5 5 5
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut/coul/long, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
Setting up Verlet run ...
|
||||
Unit style : real
|
||||
Current step : 0
|
||||
Time step : 1
|
||||
Per MPI rank memory allocation (min/avg/max) = 8.214 | 8.226 | 8.244 Mbytes
|
||||
Step CPU TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Volume Density
|
||||
0 0 1344.0739 1251.046 93.027896 53.823145 30049.554 -30010.349 300 10284.878 24908.667 0.72058313
|
||||
5000 26.813 -5450.5713 1282.0681 -6732.6394 1325.6489 21834.91 -30297.994 307.43909 -699.90679 18234.717 0.98431826
|
||||
10000 55.604067 -5588.263 1217.9162 -6806.1792 1414.4085 21633.044 -30301.477 292.05551 23.383255 17964.154 0.99914336
|
||||
15000 85.625894 -5502.4932 1306.1963 -6808.6896 1448.9698 21589.863 -30300.506 313.22502 674.44388 17764.828 1.010354
|
||||
20000 119.30994 -5551.8753 1255.7906 -6807.6659 1438.0508 21600.534 -30296.631 301.13775 626.57778 17521.241 1.0244003
|
||||
25000 153.36332 -5513.3214 1262.2974 -6775.6188 1448.1692 21624.738 -30300.649 302.69809 1082.1686 17539.064 1.0233594
|
||||
30000 185.73754 -5517.07 1232.0851 -6749.1552 1351.1278 21743.778 -30297.746 295.45321 -345.74832 17641.782 1.0174009
|
||||
35000 219.88466 -5461.9885 1261.1109 -6723.0993 1320.5321 21811.17 -30298.154 302.41356 -633.99545 17793.771 1.0087106
|
||||
40000 250.59178 -5478.4688 1259.9078 -6738.3767 1361.0965 21772.195 -30298.632 302.12507 251.40827 17555.015 1.0224295
|
||||
45000 284.497 -5586.9018 1253.0148 -6839.9166 1368.2811 21661.619 -30296.221 300.47212 -485.67054 17692.537 1.0144823
|
||||
50000 318.07759 -5566.6473 1284.4686 -6851.116 1421.3632 21574.213 -30298.299 308.01473 123.81461 17666.827 1.0159586
|
||||
55000 342.2475 -5571.8668 1241.516 -6813.3827 1320.1575 21745.617 -30297.514 297.71471 -757.9971 17553.891 1.0224949
|
||||
60000 369.92714 -5405.9904 1244.2976 -6650.288 1321.6833 21864.494 -30297.613 298.38174 -252.7118 17729.038 1.0123936
|
||||
65000 400.90471 -5536.8199 1222.3639 -6759.1838 1335.2142 21756.337 -30299.402 293.12205 -425.71516 17495.348 1.0259165
|
||||
70000 421.35603 -5552.3284 1260.2509 -6812.5793 1340.624 21697.664 -30296.839 302.20732 -845.04229 17882.237 1.0037204
|
||||
75000 441.98615 -5494.066 1286.3299 -6780.3959 1404.289 21683.326 -30293.835 308.46107 382.75947 17905.291 1.002428
|
||||
80000 462.4957 -5550.6324 1269.8456 -6820.4779 1356.8274 21698.112 -30298.489 304.50813 -534.46185 17874.446 1.0041579
|
||||
85000 483.079 -5656.6158 1200.4648 -6857.0807 1457.2846 21562.254 -30300.6 287.87068 686.28181 17521.518 1.0243841
|
||||
90000 510.58296 -5480.2188 1242.2417 -6722.4605 1325.1999 21772.005 -30296.2 297.88874 -353.59603 17662.908 1.016184
|
||||
95000 531.29699 -5537.8929 1265.7042 -6803.5971 1376.1449 21683.369 -30297.657 303.51504 -263.8525 17673.753 1.0155605
|
||||
100000 563.33023 -5538.2683 1254.8684 -6793.1367 1343.4731 21751.843 -30299.503 300.91662 -623.47098 17857.853 1.0050909
|
||||
Loop time of 563.33 on 12 procs for 100000 steps with 1800 atoms
|
||||
|
||||
Performance: 15.337 ns/day, 1.565 hours/ns, 177.516 timesteps/s
|
||||
94.5% CPU use with 12 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 284.09 | 305.4 | 330.52 | 90.7 | 54.21
|
||||
Bond | 1.0744 | 1.1159 | 1.1633 | 3.1 | 0.20
|
||||
Kspace | 101.59 | 125.93 | 147.73 | 141.3 | 22.35
|
||||
Neigh | 22.44 | 22.466 | 22.486 | 0.3 | 3.99
|
||||
Comm | 39.278 | 41.789 | 46.639 | 43.5 | 7.42
|
||||
Output | 0.0012299 | 0.0012852 | 0.0017706 | 0.4 | 0.00
|
||||
Modify | 42.543 | 55.366 | 62.194 | 102.3 | 9.83
|
||||
Other | | 11.26 | | | 2.00
|
||||
|
||||
Nlocal: 150.000 ave 163 max 133 min
|
||||
Histogram: 1 1 0 0 1 3 3 0 1 2
|
||||
Nghost: 6108.25 ave 6187 max 6048 min
|
||||
Histogram: 3 0 2 1 1 1 1 1 1 1
|
||||
Neighs: 86944.1 ave 96258 max 75267 min
|
||||
Histogram: 2 0 1 0 1 0 3 3 1 1
|
||||
|
||||
Total # of neighbors = 1043329
|
||||
Ave neighs/atom = 579.62722
|
||||
Ave special neighs/atom = 2.0000000
|
||||
Neighbor list builds = 4470
|
||||
Dangerous builds = 9
|
||||
PPPM initialization ...
|
||||
using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
|
||||
G vector (1/distance) = 0.25102555
|
||||
grid = 18 18 18
|
||||
stencil order = 5
|
||||
estimated absolute RMS force accuracy = 0.0035374557
|
||||
estimated relative force accuracy = 1.0652943e-05
|
||||
using double precision FFTW3
|
||||
3d grid and FFT values/proc = 3328 648
|
||||
FEP settings ...
|
||||
temperature = 300.000000
|
||||
tail no
|
||||
1-1 charge
|
||||
2-2 charge
|
||||
Setting up Verlet run ...
|
||||
Unit style : real
|
||||
Current step : 0
|
||||
Time step : 1
|
||||
Per MPI rank memory allocation (min/avg/max) = 8.592 | 8.613 | 8.629 Mbytes
|
||||
Step TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Density v_lambda v_qO v_qH
|
||||
0 -5538.2733 1254.8684 -6793.1417 1343.4731 21794.974 -30342.64 300.91662 -475.71492 1.0050909 0 -0 0
|
||||
5000 -5579.9374 1246.75 -6826.6874 1443.8973 21614.133 -30343.039 298.96983 785.16037 1.0322471 0.0025 -0.002119 0.0010595
|
||||
10000 -5528.9995 1276.273 -6805.2725 1375.6345 21734.24 -30343.779 306.04943 -41.209531 1.0207823 0.005 -0.004238 0.002119
|
||||
15000 -5506.4227 1270.5724 -6776.9951 1356.298 21760.893 -30339.74 304.68242 -483.58254 1.0055775 0.0075 -0.006357 0.0031785
|
||||
20000 -5520.1985 1271.766 -6791.9645 1413.5454 21705.741 -30340.672 304.96864 -25.849632 0.9997261 0.01 -0.008476 0.004238
|
||||
25000 -5538.0793 1260.547 -6798.6264 1362.2032 21772.012 -30341.973 302.27834 -32.008776 1.0238659 0.0125 -0.010595 0.0052975
|
||||
30000 -5519.1594 1267.066 -6786.2254 1327.6996 21784.187 -30341.191 303.84159 -919.77668 0.99978921 0.015 -0.012714 0.006357
|
||||
35000 -5565.8849 1244.6201 -6810.505 1384.6297 21700.099 -30337.317 298.45908 -41.645325 1.0154185 0.0175 -0.014833 0.0074165
|
||||
40000 -5610.4882 1225.8647 -6836.3529 1416.9133 21661.893 -30343.456 293.96154 86.229199 1.0091158 0.02 -0.016952 0.008476
|
||||
45000 -5609.3562 1208.1008 -6817.457 1387.4135 21711.193 -30343.791 289.70178 -101.30213 1.0155204 0.0225 -0.019071 0.0095355
|
||||
50000 -5512.9435 1272.9818 -6785.9253 1379.4084 21746.829 -30342.184 305.2602 -12.658236 1.0143328 0.025 -0.02119 0.010595
|
||||
55000 -5568.845 1249.4227 -6818.2677 1397.4685 21704.581 -30340.419 299.61074 -409.12372 0.99849506 0.0275 -0.023309 0.0116545
|
||||
60000 -5519.3972 1216.5292 -6735.9264 1369.8115 21830.467 -30342.642 291.72291 117.70437 1.0138535 0.03 -0.025428 0.012714
|
||||
65000 -5525.0539 1229.5034 -6754.5573 1354.6275 21755.174 -30340.101 294.8341 -462.0909 1.0102225 0.0325 -0.027547 0.0137735
|
||||
70000 -5472.0836 1237.9936 -6710.0772 1352.7747 21872.795 -30340.246 296.87006 -5.9707079 1.010185 0.035 -0.029666 0.014833
|
||||
75000 -5514.8966 1241.7822 -6756.6788 1369.2902 21788.901 -30344.123 297.77855 -36.505421 1.0055449 0.0375 -0.031785 0.0158925
|
||||
80000 -5501.5809 1244.4839 -6746.0648 1406.1414 21762.858 -30338.116 298.42642 356.6391 1.0044866 0.04 -0.033904 0.016952
|
||||
85000 -5522.8846 1243.4435 -6766.3281 1277.631 21834.13 -30341.071 298.17693 -1501.0557 1.0030405 0.0425 -0.036023 0.0180115
|
||||
90000 -5521.2512 1226.9606 -6748.2118 1426.6301 21707.584 -30342.842 294.22434 431.61937 1.0037325 0.045 -0.038142 0.019071
|
||||
95000 -5606.4261 1239.7565 -6846.1826 1458.2919 21603.577 -30341.265 297.2928 452.3491 1.0064454 0.0475 -0.040261 0.0201305
|
||||
100000 -5526.6029 1244.4811 -6771.084 1442.7891 21665.95 -30338.28 298.42575 499.20413 1.0045851 0.05 -0.04238 0.02119
|
||||
105000 -5589.4951 1234.4407 -6823.9358 1418.2214 21663.025 -30341.483 296.01807 101.88725 1.0139383 0.0525 -0.044499 0.0222495
|
||||
110000 -5511.859 1262.1425 -6774.0015 1353.5279 21783.245 -30339.283 302.66093 -199.18931 1.0257755 0.055 -0.046618 0.023309
|
||||
115000 -5647.3449 1229.413 -6876.758 1408.5179 21641.362 -30341.598 294.81243 -298.02921 1.0020969 0.0575 -0.048737 0.0243685
|
||||
120000 -5449.7674 1281.3875 -6731.155 1304.5518 21888.494 -30341.641 307.27589 -694.089 1.0046108 0.06 -0.050856 0.025428
|
||||
125000 -5430.3553 1247.5854 -6677.9407 1342.5284 21899.097 -30343.376 299.17016 125.17161 1.0091105 0.0625 -0.052975 0.0264875
|
||||
130000 -5604.2229 1198.864 -6803.0869 1343.9437 21741.913 -30342.105 287.4868 -1029.1103 0.99252488 0.065 -0.055094 0.027547
|
||||
135000 -5550.2149 1233.8869 -6784.1018 1298.4466 21844.496 -30341.697 295.88527 -1083.9932 1.0128891 0.0675 -0.057213 0.0286065
|
||||
140000 -5526.9114 1246.4353 -6773.3466 1346.6874 21790.011 -30343.164 298.89435 -384.65885 1.0089922 0.07 -0.059332 0.029666
|
||||
145000 -5594.7954 1213.2963 -6808.0917 1391.4251 21671.653 -30341.641 290.94766 -59.474002 1.0195886 0.0725 -0.061451 0.0307255
|
||||
150000 -5580.5229 1259.8574 -6840.3803 1384.5548 21703.974 -30342.483 302.11297 -91.974674 1.0257584 0.075 -0.06357 0.031785
|
||||
155000 -5566.2712 1230.138 -6796.4093 1366.5696 21707.576 -30336.313 294.98629 -482.01244 1.0070735 0.0775 -0.065689 0.0328445
|
||||
160000 -5491.8647 1293.2326 -6785.0974 1386.5259 21718.735 -30343.487 310.11633 -89.376893 1.0093767 0.08 -0.067808 0.033904
|
||||
165000 -5531.3681 1279.7729 -6811.1409 1354.4198 21753.203 -30342.651 306.88869 -392.95774 1.0134907 0.0825 -0.069927 0.0349635
|
||||
170000 -5594.2308 1213.4715 -6807.7023 1482.6412 21600.249 -30341.895 290.98966 928.50126 1.0132201 0.085 -0.072046 0.036023
|
||||
175000 -5519.3482 1257.2925 -6776.6407 1420.4909 21726.753 -30340.213 301.49792 254.94623 0.98901793 0.0875 -0.074165 0.0370825
|
||||
180000 -5426.929 1250.4297 -6677.3587 1356.866 21886.349 -30343.3 299.85221 -245.8457 0.98302571 0.09 -0.076284 0.038142
|
||||
185000 -5512.2746 1245.7072 -6757.9817 1380.9844 21794.2 -30342.884 298.71976 149.05128 1.0150091 0.0925 -0.078403 0.0392015
|
||||
190000 -5449.1514 1266.5892 -6715.7406 1324.6562 21889.348 -30342.468 303.72725 -620.02591 1.0004189 0.095 -0.080522 0.040261
|
||||
195000 -5479.3945 1315.5655 -6794.96 1485.0588 21649.278 -30344.957 315.47174 1314.4492 1.0231026 0.0975 -0.082641 0.0413205
|
||||
200000 -5563.7047 1217.2005 -6780.9051 1358.0191 21745.737 -30342.731 291.88386 -588.88047 1.0064764 0.1 -0.08476 0.04238
|
||||
205000 -5580.3808 1230.1745 -6810.5553 1411.4424 21686.461 -30344.166 294.99504 214.77057 1.0029345 0.1025 -0.086879 0.0434395
|
||||
210000 -5498.3534 1242.7043 -6741.0576 1370.6141 21796.013 -30341.015 297.99966 -26.716679 1.0117516 0.105 -0.088998 0.044499
|
||||
215000 -5458.5956 1250.9454 -6709.541 1395.6557 21783.461 -30338.225 299.97588 406.41699 1.0137518 0.1075 -0.091117 0.0455585
|
||||
220000 -5626.602 1214.9754 -6841.5774 1473.3289 21571.914 -30341.748 291.3503 599.47976 1.0096167 0.11 -0.093236 0.046618
|
||||
225000 -5600.5356 1224.9039 -6825.4395 1342.4891 21754.804 -30341.025 293.73115 -626.27228 1.0198862 0.1125 -0.095355 0.0476775
|
||||
230000 -5454.9477 1275.1464 -6730.0941 1372.8993 21798.515 -30340.963 305.77926 154.34847 1.0029435 0.115 -0.097474 0.048737
|
||||
235000 -5481.9555 1227.4931 -6709.4486 1352.587 21840.233 -30343.313 294.35203 -208.20676 1.0008406 0.1175 -0.099593 0.0497965
|
||||
240000 -5558.573 1218.8864 -6777.4595 1385.8452 21752.45 -30343.537 292.28816 162.10969 1.0215047 0.12 -0.101712 0.050856
|
||||
245000 -5520.9207 1225.4691 -6746.3898 1338.4141 21841.905 -30342.557 293.86667 -587.07136 0.99909027 0.1225 -0.103831 0.0519155
|
||||
250000 -5469.8293 1274.8021 -6744.6315 1384.4128 21775.904 -30342.629 305.69671 64.465989 1.0105027 0.125 -0.10595 0.052975
|
||||
255000 -5583.4632 1209.565 -6793.0282 1426.1758 21667.168 -30342.466 290.0529 515.82984 1.0156235 0.1275 -0.108069 0.0540345
|
||||
260000 -5536.1405 1237.073 -6773.2135 1357.8241 21771.52 -30340.823 296.64929 -438.57147 1.0071049 0.13 -0.110188 0.055094
|
||||
265000 -5611.0013 1237.3831 -6848.3844 1417.6236 21598.469 -30339.452 296.72365 -367.70672 0.99925355 0.1325 -0.112307 0.0561535
|
||||
270000 -5551.1345 1227.3483 -6778.4827 1430.3281 21692.104 -30340.818 294.31731 287.00159 1.0010721 0.135 -0.114426 0.057213
|
||||
275000 -5602.2651 1241.1358 -6843.4009 1391.9031 21673.697 -30343.58 297.62355 -264.79926 1.014186 0.1375 -0.116545 0.0582725
|
||||
280000 -5505.2292 1277.7478 -6782.9769 1380.5349 21747.333 -30343.992 306.40307 39.871379 1.0224709 0.14 -0.118664 0.059332
|
||||
285000 -5527.7736 1230.4336 -6758.2072 1397.1892 21732.299 -30342.417 295.05716 276.95418 1.0126839 0.1425 -0.120783 0.0603915
|
||||
290000 -5450.4061 1265.2269 -6715.6329 1360.3141 21842.086 -30344 303.40057 207.59349 1.0147077 0.145 -0.122902 0.061451
|
||||
295000 -5617.5993 1217.4105 -6835.0098 1487.1573 21606.767 -30340.365 291.93424 808.20982 1.0058589 0.1475 -0.125021 0.0625105
|
||||
300000 -5543.8664 1236.4411 -6780.3075 1377.4792 21755.298 -30344.078 296.49776 -182.45633 1.0097782 0.15 -0.12714 0.06357
|
||||
305000 -5609.1426 1227.6292 -6836.7719 1437.6073 21603.923 -30343.337 294.38468 575.20852 1.0196556 0.1525 -0.129259 0.0646295
|
||||
310000 -5549.1828 1228.5889 -6777.7717 1394.6395 21691.45 -30340.369 294.61482 348.39727 1.0352996 0.155 -0.131378 0.065689
|
||||
315000 -5535.243 1248.2444 -6783.4874 1342.2366 21792.192 -30343.483 299.32819 -625.73677 1.0050826 0.1575 -0.133497 0.0667485
|
||||
320000 -5534.3687 1255.4471 -6789.8158 1391.0816 21739.717 -30344.081 301.05539 302.16436 1.0216155 0.16 -0.135616 0.067808
|
||||
325000 -5471.3922 1279.3669 -6750.759 1350.9981 21795.148 -30342.392 306.79133 -197.30703 1.0143436 0.1625 -0.137735 0.0688675
|
||||
330000 -5598.8232 1226.4651 -6825.2883 1398.7718 21677.079 -30344.7 294.10553 -213.61646 1.0148836 0.165 -0.139854 0.069927
|
||||
335000 -5551.2529 1259.6937 -6810.9465 1387.3662 21685.187 -30344.308 302.07371 138.36812 1.0229544 0.1675 -0.141973 0.0709865
|
||||
340000 -5614.9057 1204.9401 -6819.8458 1400.0625 21668.036 -30343.31 288.94385 -386.78257 0.99685483 0.17 -0.144092 0.072046
|
||||
345000 -5520.3252 1245.9691 -6766.2942 1428.7502 21696.415 -30345.482 298.78256 768.45616 1.0192108 0.1725 -0.146211 0.0731055
|
||||
350000 -5513.6753 1249.7279 -6763.4032 1284.3535 21864.411 -30343.729 299.68392 -1040.9933 1.0093189 0.175 -0.14833 0.074165
|
||||
355000 -5547.2549 1244.5392 -6791.7941 1428.3735 21662.08 -30340.69 298.43968 593.10891 1.0193921 0.1775 -0.150449 0.0752245
|
||||
360000 -5589.7133 1245.8181 -6835.5314 1358.8909 21676.184 -30346.212 298.74637 -615.61801 1.0169406 0.18 -0.152568 0.076284
|
||||
365000 -5487.1246 1223.3024 -6710.427 1333.6832 21894.405 -30339.2 293.34711 -385.63992 0.99614598 0.1825 -0.154687 0.0773435
|
||||
370000 -5557.3434 1261.7301 -6819.0735 1430.6594 21657.49 -30341.935 302.56204 256.97472 1.0130616 0.185 -0.156806 0.078403
|
||||
375000 -5453.0587 1250.9921 -6704.0508 1417.9533 21782.943 -30342.475 299.98708 759.88581 1.005535 0.1875 -0.158925 0.0794625
|
||||
380000 -5556.3547 1222.266 -6778.6207 1358.5536 21812.006 -30343.775 293.09858 -190.9931 1.0101874 0.19 -0.161044 0.080522
|
||||
385000 -5501.4025 1265.3304 -6766.7328 1424.8468 21722.251 -30342.613 303.42538 676.19284 1.0082991 0.1925 -0.163163 0.0815815
|
||||
390000 -5553.0922 1226.1248 -6779.217 1386.2701 21755.237 -30343.024 294.02392 -55.846714 1.0141611 0.195 -0.165282 0.082641
|
||||
395000 -5464.7179 1292.5065 -6757.2245 1391.9142 21755.809 -30342.569 309.94221 143.63086 1.001399 0.1975 -0.167401 0.0837005
|
||||
400000 -5552.2274 1226.6092 -6778.8365 1437.5354 21706.283 -30344.844 294.14007 383.64397 0.99717814 0.2 -0.16952 0.08476
|
||||
405000 -5465.9964 1302.7208 -6768.7172 1272.3678 21868.849 -30344.642 312.39159 -1291.0003 1.0128426 0.2025 -0.171639 0.0858195
|
||||
410000 -5502.6819 1234.6487 -6737.3307 1351.0308 21789.612 -30344.433 296.06795 -265.76646 1.0210657 0.205 -0.173758 0.086879
|
||||
415000 -5633.7475 1231.4568 -6865.2043 1369.0122 21700.285 -30343.991 295.30253 -446.38607 1.0197817 0.2075 -0.175877 0.0879385
|
||||
420000 -5501.9642 1301.7275 -6803.6917 1383.0254 21739.249 -30343.668 312.1534 167.94828 1.0154563 0.21 -0.177996 0.088998
|
||||
425000 -5532.9109 1273.6513 -6806.5622 1353.034 21735.703 -30341.962 305.42074 -386.7674 1.0176249 0.2125 -0.180115 0.0900575
|
||||
430000 -5610.4928 1229.6066 -6840.0994 1384.0534 21685.85 -30340.003 294.85885 -392.26296 1.0166946 0.215 -0.182234 0.091117
|
||||
435000 -5485.4138 1292.946 -6778.3598 1331.4915 21809.953 -30343.379 310.04759 -684.00607 0.99728831 0.2175 -0.184353 0.0921765
|
||||
440000 -5423.494 1275.8582 -6699.3523 1355.0802 21885.761 -30344.38 305.94996 -61.348045 1.0030785 0.22 -0.186472 0.093236
|
||||
445000 -5543.7469 1262.7456 -6806.4925 1292.6629 21801.211 -30345.175 302.80557 -942.29675 1.019957 0.2225 -0.188591 0.0942955
|
||||
450000 -5508.6756 1254.0646 -6762.7401 1336.3483 21793.153 -30345.515 300.72385 -424.30387 1.0135307 0.225 -0.19071 0.095355
|
||||
455000 -5536.23 1241.0621 -6777.2921 1356.0154 21765.992 -30341.02 297.60588 -415.44019 1.013923 0.2275 -0.192829 0.0964145
|
||||
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|
||||
1630000 -5489.0281 1289.6971 -6778.7251 1344.2314 21847.424 -30375.392 309.2685 -428.65338 1.0104018 0.815 -0.690794 0.345397
|
||||
1635000 -5583.1919 1258.7285 -6841.9204 1364.5536 21720.023 -30373.909 301.84226 -558.27346 1.0230546 0.8175 -0.692913 0.3464565
|
||||
1640000 -5569.4234 1276.2864 -6845.7098 1511.2486 21602.351 -30376.345 306.05264 598.06785 0.98381579 0.82 -0.695032 0.347516
|
||||
1645000 -5542.9848 1213.5702 -6756.5551 1373.3517 21798.358 -30369.633 291.01334 -254.12194 1.0019034 0.8225 -0.697151 0.3485755
|
||||
1650000 -5482.0112 1245.3133 -6727.3245 1334.5937 21862.137 -30375.083 298.6253 -577.0133 1.0037952 0.825 -0.69927 0.349635
|
||||
1655000 -5512.6207 1273.3548 -6785.9755 1416.6802 21724.769 -30370.223 305.34964 601.75776 1.0281521 0.8275 -0.701389 0.3506945
|
||||
1660000 -5550.057 1251.0976 -6801.1546 1395.4686 21699.418 -30372.345 300.01237 -129.12786 1.0148586 0.83 -0.703508 0.351754
|
||||
1665000 -5460.2178 1235.1935 -6695.4113 1384.7074 21833.611 -30369.508 296.19859 197.73924 0.9919328 0.8325 -0.705627 0.3528135
|
||||
1670000 -5577.3307 1185.7465 -6763.0772 1310.7085 21842.338 -30371.235 284.34123 -1255.4953 0.98878939 0.835 -0.707746 0.353873
|
||||
1675000 -5561.8847 1224.9469 -6786.8316 1430.0792 21692.395 -30375.915 293.74146 119.11524 0.99573454 0.8375 -0.709865 0.3549325
|
||||
1680000 -5653.7552 1260.9531 -6914.7083 1519.8378 21487.885 -30376.356 302.37573 809.64185 1.015909 0.84 -0.711984 0.355992
|
||||
1685000 -5512.3473 1274.3359 -6786.6832 1417.2785 21701.118 -30376.61 305.58491 445.91621 1.0312005 0.8425 -0.714103 0.3570515
|
||||
1690000 -5508.29 1269.2138 -6777.5038 1366.728 21782.662 -30375.482 304.35663 14.172211 1.0249747 0.845 -0.716222 0.358111
|
||||
1695000 -5591.9917 1161.3619 -6753.3536 1403.8396 21761.545 -30371.687 278.49382 339.64543 1.0133803 0.8475 -0.718341 0.3591705
|
||||
1700000 -5466.9507 1266.1673 -6733.118 1372.2532 21825.493 -30372.223 303.62608 82.443385 1.0170363 0.85 -0.72046 0.36023
|
||||
1705000 -5565.484 1255.6155 -6821.0995 1404.2864 21697.72 -30377.201 301.09577 115.4614 1.0224858 0.8525 -0.722579 0.3612895
|
||||
1710000 -5468.4747 1242.5333 -6711.008 1261.827 21976.931 -30377.884 297.95866 -1282.3719 1.0025311 0.855 -0.724698 0.362349
|
||||
1715000 -5506.6405 1286.9184 -6793.5589 1333.9602 21778.671 -30374.791 308.60219 -870.86182 0.99767742 0.8575 -0.726817 0.3634085
|
||||
1720000 -5565.6601 1243.2447 -6808.9048 1453.7071 21688.169 -30376.668 298.12926 837.91968 1.0193803 0.86 -0.728936 0.364468
|
||||
1725000 -5466.8293 1256.0749 -6722.9042 1322.9564 21895.211 -30378.325 301.20593 -717.52415 0.99658437 0.8625 -0.731055 0.3655275
|
||||
1730000 -5558.3242 1213.4742 -6771.7984 1337.7732 21800.919 -30378.895 290.99031 -210.06727 1.0310242 0.865 -0.733174 0.366587
|
||||
1735000 -5502.8243 1261.8071 -6764.6314 1382.0545 21775.488 -30375.951 302.58051 -0.31427925 1.0034826 0.8675 -0.735293 0.3676465
|
||||
1740000 -5406.8705 1274.6358 -6681.5063 1334.7641 21893.52 -30376.72 305.65682 -231.76275 1.0050648 0.87 -0.737412 0.368706
|
||||
1745000 -5469.6519 1259.7569 -6729.4088 1437.2403 21699.918 -30375.369 302.08887 487.94198 1.0000255 0.8725 -0.739531 0.3697655
|
||||
1750000 -5510.7038 1273.4592 -6784.163 1346.9061 21834.988 -30377.095 305.37468 -381.44532 0.9990362 0.875 -0.74165 0.370825
|
||||
1755000 -5498.5771 1291.9682 -6790.5453 1416.649 21698.465 -30377.922 309.81311 434.97184 1.020573 0.8775 -0.743769 0.3718845
|
||||
1760000 -5518.5384 1277.985 -6796.5234 1361.2079 21765.884 -30377.646 306.45996 -37.746266 1.0246582 0.88 -0.745888 0.372944
|
||||
1765000 -5507.052 1273.8365 -6780.8885 1421.9667 21726.518 -30377.959 305.46515 410.30385 1.0112394 0.8825 -0.748007 0.3740035
|
||||
1770000 -5596.6543 1216.1185 -6812.7727 1416.069 21695.778 -30380.248 291.6244 1.5263758 1.0080966 0.885 -0.750126 0.375063
|
||||
1775000 -5623.4083 1285.876 -6909.2843 1440.2387 21582.885 -30381.001 308.35222 -35.250138 1.0049289 0.8875 -0.752245 0.3761225
|
||||
1780000 -5573.4547 1219.3235 -6792.7782 1442.9632 21676.665 -30377.304 292.39298 471.41075 1.0053462 0.89 -0.754364 0.377182
|
||||
1785000 -5602.6194 1217.9746 -6820.594 1410.7105 21746.864 -30378.721 292.0695 188.14379 1.0190973 0.8925 -0.756483 0.3782415
|
||||
1790000 -5545.0248 1232.4378 -6777.4626 1420.0285 21741.196 -30377.214 295.53778 756.19164 1.0274418 0.895 -0.758602 0.379301
|
||||
1795000 -5518.8988 1253.2508 -6772.1496 1346.248 21846.81 -30376.809 300.52871 -133.93703 1.0242741 0.8975 -0.760721 0.3803605
|
||||
1800000 -5440.5825 1267.2474 -6707.8299 1236.5895 21971.421 -30375.638 303.88509 -1636.0141 0.99063571 0.9 -0.76284 0.38142
|
||||
1805000 -5447.8315 1288.0343 -6735.8658 1315.8015 21891.886 -30383.047 308.86977 -729.116 1.0031825 0.9025 -0.764959 0.3824795
|
||||
1810000 -5612.711 1242.5543 -6855.2653 1383.4906 21692.082 -30384.343 297.96369 -319.45292 1.0215442 0.905 -0.767078 0.383539
|
||||
1815000 -5557.273 1220.1604 -6777.4334 1421.1515 21742.938 -30384.256 292.59367 520.03095 1.0215411 0.9075 -0.769197 0.3845985
|
||||
1820000 -5530.2316 1228.8432 -6759.0748 1332.6717 21862.178 -30382.059 294.67578 -655.51399 1.0042955 0.91 -0.771316 0.385658
|
||||
1825000 -5602.3037 1229.7047 -6832.0084 1468.9012 21615.952 -30382.906 294.88237 421.71792 1.0045724 0.9125 -0.773435 0.3867175
|
||||
1830000 -5547.6226 1200.4018 -6748.0244 1330.1166 21900.521 -30384.116 287.85555 -636.22865 1.0018051 0.915 -0.775554 0.387777
|
||||
1835000 -5653.9568 1210.6899 -6864.6467 1386.2577 21734.456 -30383.944 290.32264 -127.89376 1.023499 0.9175 -0.777673 0.3888365
|
||||
1840000 -5547.0916 1252.5655 -6799.6571 1419.6833 21720.231 -30379.345 300.36437 501.3533 1.0256074 0.92 -0.779792 0.389896
|
||||
1845000 -5515.4901 1289.6285 -6805.1187 1364.8493 21767.014 -30383.713 309.25207 -436.33388 1.0012885 0.9225 -0.781911 0.3909555
|
||||
1850000 -5486.8798 1292.9914 -6779.8712 1380.8937 21790.721 -30383.253 310.05848 22.6166 1.0096908 0.925 -0.78403 0.392015
|
||||
1855000 -5533.7045 1263.0308 -6796.7353 1395.9678 21748.064 -30382.076 302.87396 -284.93741 0.9863725 0.9275 -0.786149 0.3930745
|
||||
1860000 -5484.2708 1261.0621 -6745.3329 1439.0946 21765.649 -30381.058 302.40186 615.26529 0.9985027 0.93 -0.788268 0.394134
|
||||
1865000 -5599.3124 1260.6731 -6859.9855 1381.0638 21741.092 -30385.213 302.30858 -582.58143 1.0024906 0.9325 -0.790387 0.3951935
|
||||
1870000 -5529.7237 1260.0702 -6789.7939 1384.0683 21758.475 -30383.423 302.16399 53.835245 1.0113827 0.935 -0.792506 0.396253
|
||||
1875000 -5455.8429 1269.0311 -6724.8739 1395.2702 21814.233 -30381.4 304.31281 191.35208 0.99331435 0.9375 -0.794625 0.3973125
|
||||
1880000 -5522.3775 1257.2498 -6779.6273 1422.2951 21728.811 -30385.222 301.48766 210.15712 1.0034809 0.94 -0.796744 0.398372
|
||||
1885000 -5581.928 1248.1059 -6830.0339 1353.7983 21777.194 -30384.398 299.29497 -685.33819 1.0064471 0.9425 -0.798863 0.3994315
|
||||
1890000 -5504.863 1257.5766 -6762.4396 1382.3075 21802.301 -30382.745 301.56605 233.93301 1.0136359 0.945 -0.800982 0.400491
|
||||
1895000 -5519.8568 1258.7721 -6778.629 1381.0637 21801.818 -30381.149 301.85273 157.33428 1.0106136 0.9475 -0.803101 0.4015505
|
||||
1900000 -5415.1036 1245.1225 -6660.2261 1321.1611 21968.266 -30378.535 298.57955 -87.316091 1.0149157 0.95 -0.80522 0.40261
|
||||
1905000 -5486.4216 1290.1083 -6776.5299 1344.556 21824.3 -30385.345 309.36712 -170.76911 1.0220988 0.9525 -0.807339 0.4036695
|
||||
1910000 -5612.2769 1206.579 -6818.8559 1361.0857 21798.985 -30389.316 289.33686 -679.6889 1.0021422 0.955 -0.809458 0.404729
|
||||
1915000 -5587.0108 1277.8116 -6864.8224 1390.9876 21720.193 -30387.546 306.41838 -88.421087 1.026429 0.9575 -0.811577 0.4057885
|
||||
1920000 -5536.6115 1211.5465 -6748.1579 1346.0005 21869.713 -30386.249 290.52804 -614.6848 0.99432544 0.96 -0.813696 0.406848
|
||||
1925000 -5475.7378 1270.4733 -6746.2111 1363.7746 21799.571 -30386.112 304.65867 263.14406 1.0338166 0.9625 -0.815815 0.4079075
|
||||
1930000 -5509.1127 1248.2489 -6757.3616 1334.6571 21873.781 -30385.968 299.32926 -529.83539 1.0071671 0.965 -0.817934 0.408967
|
||||
1935000 -5548.4157 1253.3639 -6801.7796 1361.0982 21797.539 -30389.563 300.55583 -390.63414 1.0119705 0.9675 -0.820053 0.4100265
|
||||
1940000 -5585.3752 1257.0833 -6842.4584 1341.862 21777.004 -30390.791 301.44773 -588.69504 1.0234228 0.97 -0.822172 0.411086
|
||||
1945000 -5553.1361 1239.7945 -6792.9307 1392.65 21775.612 -30388.808 297.30191 401.98554 1.0324973 0.9725 -0.824291 0.4121455
|
||||
1950000 -5608.302 1257.6453 -6865.9473 1385.8155 21666.265 -30389.484 301.58252 -258.45732 1.0221941 0.975 -0.82641 0.413205
|
||||
1955000 -5597.8019 1196.2504 -6794.0523 1368.6962 21798.614 -30384.841 286.86006 -187.46622 1.015951 0.9775 -0.828529 0.4142645
|
||||
1960000 -5558.9543 1259.8231 -6818.7774 1402.0765 21687.027 -30386.699 302.10476 -130.60372 1.0087181 0.98 -0.830648 0.415324
|
||||
1965000 -5522.1401 1225.1335 -6747.2736 1385.1221 21794.241 -30386.219 293.78621 59.455921 1.0156338 0.9825 -0.832767 0.4163835
|
||||
1970000 -5460.8469 1294.812 -6755.6589 1403.377 21789.971 -30387.038 310.49507 67.767671 0.99695881 0.985 -0.834886 0.417443
|
||||
1975000 -5562.7016 1276.5904 -6839.292 1381.4683 21781.499 -30385.8 306.12554 -104.19545 1.0255706 0.9875 -0.837005 0.4185025
|
||||
1980000 -5519.6646 1253.4527 -6773.1173 1464.4023 21698.419 -30387.375 300.57712 1035.4507 1.0129337 0.99 -0.839124 0.419562
|
||||
1985000 -5465.34 1288.7347 -6754.0747 1312.8409 21917.192 -30385.618 309.03772 -632.51392 1.0142034 0.9925 -0.841243 0.4206215
|
||||
1990000 -5579.8472 1232.0079 -6811.8551 1325.3706 21848.546 -30387.507 295.43468 -736.79929 1.0087938 0.995 -0.843362 0.421681
|
||||
1995000 -5474.4313 1277.8474 -6752.2787 1377.0964 21856.577 -30388.53 306.42697 -223.13166 0.99592342 0.9975 -0.845481 0.4227405
|
||||
2000000 -5530.4657 1243.1127 -6773.5784 1448.1254 21758.477 -30388.792 298.09761 750.74861 1.0102049 1 -0.8476 0.4238
|
||||
Loop time of 13807.9 on 12 procs for 2000000 steps with 1800 atoms
|
||||
|
||||
Performance: 12.515 ns/day, 1.918 hours/ns, 144.845 timesteps/s
|
||||
95.3% CPU use with 12 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 7308.6 | 8043.1 | 8855.3 | 457.7 | 58.25
|
||||
Bond | 24.229 | 25.717 | 27.246 | 21.9 | 0.19
|
||||
Kspace | 2227.1 | 3047.3 | 3772.6 | 744.0 | 22.07
|
||||
Neigh | 525.14 | 526.08 | 527.05 | 2.6 | 3.81
|
||||
Comm | 809.43 | 867.32 | 940.11 | 181.0 | 6.28
|
||||
Output | 0.033333 | 0.034507 | 0.043203 | 1.4 | 0.00
|
||||
Modify | 880.49 | 1047.6 | 1183.6 | 402.0 | 7.59
|
||||
Other | | 250.7 | | | 1.82
|
||||
|
||||
Nlocal: 150.000 ave 167 max 140 min
|
||||
Histogram: 2 3 2 0 2 0 0 1 1 1
|
||||
Nghost: 6112.58 ave 6193 max 6037 min
|
||||
Histogram: 3 0 2 0 0 3 1 1 0 2
|
||||
Neighs: 87266.4 ave 94192 max 79682 min
|
||||
Histogram: 2 0 1 0 1 4 2 0 0 2
|
||||
|
||||
Total # of neighbors = 1047197
|
||||
Ave neighs/atom = 581.77611
|
||||
Ave special neighs/atom = 2.0000000
|
||||
Neighbor list builds = 89139
|
||||
Dangerous builds = 0
|
||||
Total wall time: 3:59:31
|
||||
72
examples/USER/fep/SPCEhyd/fep01/in-fep01-lj.lmp
Normal file
72
examples/USER/fep/SPCEhyd/fep01/in-fep01-lj.lmp
Normal file
@ -0,0 +1,72 @@
|
||||
# created by fftool
|
||||
|
||||
units real
|
||||
boundary p p p
|
||||
|
||||
atom_style full
|
||||
bond_style harmonic
|
||||
angle_style harmonic
|
||||
|
||||
special_bonds lj/coul 0.0 0.0 0.5
|
||||
|
||||
# remove hybrid if not necessary
|
||||
pair_style hybrid lj/cut/coul/long 12.0 12.0 lj/cut/soft 2 0.5 12.0
|
||||
pair_modify tail no
|
||||
kspace_style pppm 1.0e-5
|
||||
|
||||
read_data data.lmp
|
||||
|
||||
pair_coeff 1 1 lj/cut/soft 0.000000 1.000000 0.0 # Hwh Hwh
|
||||
pair_coeff 1 2 lj/cut/soft 0.000000 1.000000 0.0 # Hwh Owh
|
||||
pair_coeff 1 3 lj/cut/soft 0.000000 1.000000 0.0 # Hwh Hw
|
||||
pair_coeff 1 4 lj/cut/soft 0.000000 1.000000 0.0 # Hwh Ow
|
||||
pair_coeff 2 2 lj/cut/soft 0.155425 3.165500 0.0 # Owh Owh
|
||||
pair_coeff 2 3 lj/cut/soft 0.000000 1.000000 0.0 # Owh Hw
|
||||
pair_coeff 2 4 lj/cut/soft 0.155425 3.165500 0.0 # Owh Ow
|
||||
pair_coeff 3 3 lj/cut/coul/long 0.000000 0.000000 # Hw Hw
|
||||
pair_coeff 3 4 lj/cut/coul/long 0.000000 0.000000 # Hw Ow
|
||||
pair_coeff 4 4 lj/cut/coul/long 0.155425 3.165500 # Ow Ow
|
||||
|
||||
# minimize 1.0e-4 1.0e-6 100 1000
|
||||
# reset_timestep 0
|
||||
|
||||
fix SHAKE all shake 0.0001 20 0 b 1
|
||||
|
||||
neighbor 2.0 bin
|
||||
# neigh_modify delay 0 every 1 check yes
|
||||
|
||||
timestep 1.0
|
||||
|
||||
variable TK equal 300.0
|
||||
variable PBAR equal 1.0
|
||||
|
||||
velocity all create ${TK} 12345
|
||||
|
||||
fix TPSTAT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 1000
|
||||
|
||||
thermo_style custom step cpu etotal ke pe evdwl ecoul elong temp press vol density
|
||||
thermo 5000
|
||||
|
||||
set type 1*2 charge 0.0
|
||||
|
||||
run 100000
|
||||
|
||||
reset_timestep 0
|
||||
|
||||
variable lambda equal ramp(0.0,1.0)
|
||||
|
||||
fix ADAPT all adapt/fep 100000 &
|
||||
pair lj/cut/soft lambda 1*2 3*4 v_lambda &
|
||||
after yes
|
||||
|
||||
thermo_style custom step etotal ke pe evdwl ecoul elong temp press density v_lambda
|
||||
|
||||
variable dlambda equal 0.05
|
||||
|
||||
compute FEP all fep ${TK} &
|
||||
pair lj/cut/soft lambda 1*2 3*4 v_dlambda &
|
||||
volume yes
|
||||
|
||||
fix FEP all ave/time 20 4000 100000 c_FEP[*] file fep01-lj.fep
|
||||
|
||||
run 2000000
|
||||
78
examples/USER/fep/SPCEhyd/fep01/in-fep01-q.lmp
Normal file
78
examples/USER/fep/SPCEhyd/fep01/in-fep01-q.lmp
Normal file
@ -0,0 +1,78 @@
|
||||
# created by fftool
|
||||
|
||||
units real
|
||||
boundary p p p
|
||||
|
||||
atom_style full
|
||||
bond_style harmonic
|
||||
angle_style harmonic
|
||||
|
||||
special_bonds lj/coul 0.0 0.0 0.5
|
||||
|
||||
# remove hybrid if not necessary
|
||||
pair_style lj/cut/coul/long 12.0 12.0
|
||||
pair_modify tail no
|
||||
kspace_style pppm 1.0e-5
|
||||
|
||||
read_data data.lmp
|
||||
|
||||
pair_coeff 1 1 0.000000 1.000000 # Hwh Hwh
|
||||
pair_coeff 1 2 0.000000 1.000000 # Hwh Owh
|
||||
pair_coeff 1 3 0.000000 1.000000 # Hwh Hw
|
||||
pair_coeff 1 4 0.000000 1.000000 # Hwh Ow
|
||||
pair_coeff 2 2 0.155425 3.165500 # Owh Owh
|
||||
pair_coeff 2 3 0.000000 1.000000 # Owh Hw
|
||||
pair_coeff 2 4 0.155425 3.165500 # Owh Ow
|
||||
pair_coeff 3 3 0.000000 1.000000 # Hw Hw
|
||||
pair_coeff 3 4 0.000000 1.000000 # Hw Ow
|
||||
pair_coeff 4 4 0.155425 3.165500 # Ow Ow
|
||||
|
||||
# minimize 1.0e-4 1.0e-6 100 1000
|
||||
# reset_timestep 0
|
||||
|
||||
fix SHAKE all shake 0.0001 20 0 b 1
|
||||
|
||||
neighbor 2.0 bin
|
||||
# neigh_modify delay 0 every 1 check yes
|
||||
|
||||
timestep 1.0
|
||||
|
||||
variable TK equal 300.0
|
||||
variable PBAR equal 1.0
|
||||
|
||||
velocity all create ${TK} 12345
|
||||
|
||||
fix TPSTAT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 1000
|
||||
|
||||
thermo_style custom step cpu etotal ke pe evdwl ecoul elong temp press vol density
|
||||
thermo 5000
|
||||
|
||||
set type 1*2 charge 0.0
|
||||
|
||||
run 100000
|
||||
|
||||
reset_timestep 0
|
||||
|
||||
variable lambda equal ramp(0.0,1.0)
|
||||
variable qH equal 0.4238*v_lambda
|
||||
variable qO equal -0.8476*v_lambda
|
||||
|
||||
fix ADAPT all adapt/fep 100000 &
|
||||
atom charge 1 v_qH &
|
||||
atom charge 2 v_qO &
|
||||
after yes
|
||||
|
||||
thermo_style custom step etotal ke pe evdwl ecoul elong temp press density v_lambda v_qO v_qH
|
||||
|
||||
variable dlambda equal 0.05
|
||||
variable dqH equal 0.4238*v_dlambda
|
||||
variable dqO equal -0.8476*v_dlambda
|
||||
|
||||
compute FEP all fep ${TK} &
|
||||
atom charge 1 v_dqH &
|
||||
atom charge 2 v_dqO &
|
||||
volume yes
|
||||
|
||||
fix FEP all ave/time 20 4000 100000 c_FEP[*] file fep01-q.fep
|
||||
|
||||
run 2000000
|
||||
22
examples/USER/fep/SPCEhyd/fep10/fep10-lj.fep
Normal file
22
examples/USER/fep/SPCEhyd/fep10/fep10-lj.fep
Normal file
@ -0,0 +1,22 @@
|
||||
# Time-averaged data for fix FEP
|
||||
# TimeStep c_FEP[1] c_FEP[2] c_FEP[3]
|
||||
100000 0.164332 13580.8 17770.4
|
||||
200000 0.129134 14470.4 17769.5
|
||||
300000 0.113694 14856.5 17741.9
|
||||
400000 0.0945078 15445.3 17780.8
|
||||
500000 0.0562545 16508.6 17735.1
|
||||
600000 0.0490523 16733.2 17757.8
|
||||
700000 -0.0236465 19372.6 17801.7
|
||||
800000 -0.0387399 19901 17785.3
|
||||
900000 -0.0718098 21703.2 17802.6
|
||||
1000000 -0.118193 24005.7 17774.1
|
||||
1100000 -0.170254 26527.3 17789.9
|
||||
1200000 -0.297445 41864.5 17773.6
|
||||
1300000 -0.431516 50576.8 17744
|
||||
1400000 -0.467669 44025.5 17719.1
|
||||
1500000 -0.317884 31440.4 17731.3
|
||||
1600000 -0.218939 25792.6 17718.6
|
||||
1700000 -0.107798 21322.2 17753.1
|
||||
1800000 -0.0458874 19135.5 17706.5
|
||||
1900000 -0.015392 18211.1 17744.9
|
||||
2000000 -0.00224303 17811.3 17744.3
|
||||
592
examples/USER/fep/SPCEhyd/fep10/fep10-lj.out
Normal file
592
examples/USER/fep/SPCEhyd/fep10/fep10-lj.out
Normal file
@ -0,0 +1,592 @@
|
||||
LAMMPS (29 Oct 2020)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/lammps/src/comm.cpp:94)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
Reading data file ...
|
||||
orthogonal box = (0.0000000 0.0000000 0.0000000) to (29.204526 29.204526 29.204526)
|
||||
2 by 2 by 3 MPI processor grid
|
||||
reading atoms ...
|
||||
1800 atoms
|
||||
scanning bonds ...
|
||||
1 = max bonds/atom
|
||||
scanning angles ...
|
||||
1 = max angles/atom
|
||||
reading bonds ...
|
||||
1200 bonds
|
||||
reading angles ...
|
||||
600 angles
|
||||
Finding 1-2 1-3 1-4 neighbors ...
|
||||
special bond factors lj: 0 0 0.5
|
||||
special bond factors coul: 0 0 0.5
|
||||
2 = max # of 1-2 neighbors
|
||||
1 = max # of 1-3 neighbors
|
||||
1 = max # of 1-4 neighbors
|
||||
2 = max # of special neighbors
|
||||
special bonds CPU = 0.001 seconds
|
||||
read_data CPU = 0.033 seconds
|
||||
Finding SHAKE clusters ...
|
||||
0 = # of size 2 clusters
|
||||
600 = # of size 3 clusters
|
||||
0 = # of size 4 clusters
|
||||
0 = # of frozen angles
|
||||
find clusters CPU = 0.001 seconds
|
||||
Setting atom values ...
|
||||
3 settings made for charge
|
||||
PPPM initialization ...
|
||||
using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
|
||||
G vector (1/distance) = 0.25066829
|
||||
grid = 20 20 20
|
||||
stencil order = 5
|
||||
estimated absolute RMS force accuracy = 0.0030719151
|
||||
estimated relative force accuracy = 9.250981e-06
|
||||
using double precision FFTW3
|
||||
3d grid and FFT values/proc = 3757 800
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 10 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 14
|
||||
ghost atom cutoff = 14
|
||||
binsize = 7, bins = 5 5 5
|
||||
3 neighbor lists, perpetual/occasional/extra = 3 0 0
|
||||
(1) pair lj/cut/coul/long, perpetual, skip from (3)
|
||||
attributes: half, newton on
|
||||
pair build: skip
|
||||
stencil: none
|
||||
bin: none
|
||||
(2) pair lj/cut/soft, perpetual, skip from (3)
|
||||
attributes: half, newton on
|
||||
pair build: skip
|
||||
stencil: none
|
||||
bin: none
|
||||
(3) neighbor class addition, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
Setting up Verlet run ...
|
||||
Unit style : real
|
||||
Current step : 0
|
||||
Time step : 1
|
||||
Per MPI rank memory allocation (min/avg/max) = 9.477 | 9.489 | 9.507 Mbytes
|
||||
Step CPU TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Volume Density
|
||||
0 0 1344.0739 1251.046 93.027896 53.823145 30049.554 -30010.349 300 10284.878 24908.667 0.72058313
|
||||
5000 26.829054 -5531.3966 1246.7673 -6778.164 1430.5662 21645.326 -30297.767 298.97398 343.00879 17939.671 1.0005069
|
||||
10000 60.375331 -5491.2737 1280.0525 -6771.3262 1384.6297 21688.032 -30298.393 306.95574 -300.16806 18083.581 0.99254483
|
||||
15000 94.076576 -5632.0108 1185.0761 -6817.0868 1373.1572 21657.834 -30299.165 284.18046 -509.30462 17853.507 1.0053356
|
||||
20000 126.53271 -5557.9837 1273.3985 -6831.3822 1276.3348 21807.204 -30296.619 305.36012 -1423.8804 17810.87 1.0077422
|
||||
25000 159.26926 -5561.3614 1271.5975 -6832.9588 1454.6816 21523.277 -30299.954 304.92823 245.53675 17839.133 1.0061456
|
||||
30000 191.17362 -5569.1628 1224.4664 -6793.6292 1459.7735 21613.44 -30298.475 293.62623 1166.8411 17466.628 1.0276033
|
||||
35000 225.54672 -5505.5765 1289.9333 -6795.5098 1374.8138 21675.444 -30297.568 309.32515 -277.00241 17845.641 1.0057787
|
||||
40000 259.24748 -5529.8329 1222.5071 -6752.34 1368.482 21714.343 -30299.714 293.15639 -48.777351 17595.097 1.0201004
|
||||
45000 292.69855 -5541.3772 1261.5499 -6802.9272 1371.5857 21681.912 -30295.814 302.51884 -335.65528 17817.714 1.0073551
|
||||
50000 326.91392 -5573.7012 1222.2121 -6795.9133 1327.6979 21746.391 -30299.712 293.08565 -955.31142 17840.793 1.006052
|
||||
55000 361.16613 -5449.164 1267.4384 -6716.6024 1412.1093 21720 -30299.63 303.9309 428.04385 18036.511 0.99513513
|
||||
60000 393.91884 -5546.8912 1190.623 -6737.5143 1330.3252 21806.541 -30300.582 285.51061 -430.37809 17636.451 1.0177085
|
||||
65000 428.22428 -5622.5584 1259.3301 -6881.8885 1509.1614 21478.163 -30299.496 301.98652 975.06072 17605.779 1.0194815
|
||||
70000 462.45487 -5570.183 1218.0018 -6788.1847 1354.4694 21727.024 -30300.976 292.07602 -258.76822 17759.422 1.0106616
|
||||
75000 496.90314 -5627.876 1230.7285 -6858.6045 1476.5693 21530.846 -30297.953 295.12788 553.50896 17749.215 1.0112428
|
||||
80000 531.33879 -5494.2101 1259.607 -6753.8171 1380.283 21711.161 -30298.881 302.05292 211.62464 17627.074 1.0182499
|
||||
85000 564.97941 -5519.5052 1245.7068 -6765.212 1413.8079 21662.496 -30297.084 298.71966 464.57065 17574.97 1.0212686
|
||||
90000 597.70815 -5541.7394 1221.3799 -6763.1193 1438.245 21673.718 -30296.608 292.8861 594.92053 17785.328 1.0091894
|
||||
95000 630.00979 -5506.2477 1292.8624 -6799.1101 1435.7457 21640.887 -30297.759 310.02754 746.74628 17535.628 1.0235599
|
||||
100000 664.4401 -5517.294 1249.4101 -6766.7041 1435.9513 21681.832 -30299.249 299.60772 863.4493 17594.707 1.020123
|
||||
Loop time of 664.44 on 12 procs for 100000 steps with 1800 atoms
|
||||
|
||||
Performance: 13.003 ns/day, 1.846 hours/ns, 150.503 timesteps/s
|
||||
95.1% CPU use with 12 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 354.67 | 370.51 | 389.45 | 60.8 | 55.76
|
||||
Bond | 1.2832 | 1.3258 | 1.3684 | 2.3 | 0.20
|
||||
Kspace | 122.53 | 141.54 | 156.98 | 99.1 | 21.30
|
||||
Neigh | 28.973 | 29.038 | 29.092 | 0.6 | 4.37
|
||||
Comm | 42.452 | 45.845 | 51.532 | 54.0 | 6.90
|
||||
Output | 0.0013313 | 0.0013703 | 0.0017405 | 0.3 | 0.00
|
||||
Modify | 48.441 | 63.192 | 71.445 | 115.5 | 9.51
|
||||
Other | | 12.99 | | | 1.95
|
||||
|
||||
Nlocal: 150.000 ave 163 max 141 min
|
||||
Histogram: 2 3 2 0 1 0 1 0 2 1
|
||||
Nghost: 6146.42 ave 6218 max 6094 min
|
||||
Histogram: 3 3 0 0 0 0 4 0 1 1
|
||||
Neighs: 87791.7 ave 98973 max 80440 min
|
||||
Histogram: 2 0 3 3 0 2 0 1 0 1
|
||||
|
||||
Total # of neighbors = 1053500
|
||||
Ave neighs/atom = 585.27778
|
||||
Ave special neighs/atom = 2.0000000
|
||||
Neighbor list builds = 4499
|
||||
Dangerous builds = 9
|
||||
PPPM initialization ...
|
||||
using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
|
||||
G vector (1/distance) = 0.2513327
|
||||
grid = 18 18 18
|
||||
stencil order = 5
|
||||
estimated absolute RMS force accuracy = 0.0034853969
|
||||
estimated relative force accuracy = 1.0496169e-05
|
||||
using double precision FFTW3
|
||||
3d grid and FFT values/proc = 3328 648
|
||||
FEP settings ...
|
||||
temperature = 300.000000
|
||||
tail no
|
||||
lj/cut/soft lambda 1-2 3-4
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 10 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 14
|
||||
ghost atom cutoff = 14
|
||||
binsize = 7, bins = 4 4 4
|
||||
3 neighbor lists, perpetual/occasional/extra = 3 0 0
|
||||
(1) pair lj/cut/coul/long, perpetual, skip from (3)
|
||||
attributes: half, newton on
|
||||
pair build: skip
|
||||
stencil: none
|
||||
bin: none
|
||||
(2) pair lj/cut/soft, perpetual, skip from (3)
|
||||
attributes: half, newton on
|
||||
pair build: skip
|
||||
stencil: none
|
||||
bin: none
|
||||
(3) neighbor class addition, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
Setting up Verlet run ...
|
||||
Unit style : real
|
||||
Current step : 0
|
||||
Time step : 1
|
||||
Per MPI rank memory allocation (min/avg/max) = 9.472 | 9.556 | 10.27 Mbytes
|
||||
Step TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Density v_lambda
|
||||
0 -5517.3031 1249.4101 -6766.7132 1435.9513 21762.036 -30379.462 299.60772 824.0149 1.020123 1
|
||||
5000 -5558.3835 1278.7173 -6837.1007 1334.2641 21745.448 -30378.941 306.63556 -767.88312 1.0259151 0.9975
|
||||
10000 -5536.0094 1281.998 -6818.0074 1400.7848 21722.638 -30382.662 307.42228 286.89597 1.0190965 0.995
|
||||
15000 -5481.3474 1257.9731 -6739.3206 1399.5036 21761.099 -30377.92 301.66113 181.6173 1.0045157 0.9925
|
||||
20000 -5576.3444 1286.5841 -6862.9285 1415.5303 21648.92 -30380.138 308.52201 -153.48635 1.0085717 0.99
|
||||
25000 -5514.2625 1300.4887 -6814.7513 1407.9812 21728.21 -30379.084 311.85634 425.39113 1.018525 0.9875
|
||||
30000 -5547.7134 1261.8317 -6809.5451 1380.2714 21733.843 -30375.593 302.58642 -17.777892 1.0150161 0.985
|
||||
35000 -5477.5978 1281.4333 -6759.0311 1368.0059 21793.139 -30378.187 307.28686 -71.109919 1.0111779 0.9825
|
||||
40000 -5508.6633 1240.2261 -6748.8893 1315.5039 21866.643 -30379.36 297.40539 -903.80351 1.0010855 0.98
|
||||
45000 -5549.0382 1255.1907 -6804.2289 1427.4722 21710.804 -30378.942 300.9939 585.69847 1.0195923 0.9775
|
||||
50000 -5475.0264 1312.3734 -6787.3998 1297.1559 21838.086 -30379.004 314.70627 -1273.035 1.0008054 0.975
|
||||
55000 -5491.7123 1248.8257 -6740.538 1363.4371 21862.536 -30380.311 299.46758 99.128465 1.0180508 0.9725
|
||||
60000 -5609.488 1190.986 -6800.474 1436.0545 21719.642 -30378.046 285.59765 701.33839 1.0113551 0.97
|
||||
65000 -5518.7824 1259.5561 -6778.3385 1358.5984 21791.343 -30380.334 302.04072 -321.61092 1.023541 0.9675
|
||||
70000 -5494.8931 1242.4517 -6737.3448 1305.9749 21912.178 -30379.338 297.9391 -630.02692 1.0139124 0.965
|
||||
75000 -5546.698 1230.9889 -6777.6869 1335.3375 21837.661 -30375.416 295.19033 -852.37291 0.9905341 0.9625
|
||||
80000 -5539.855 1242.8348 -6782.6898 1419.4903 21739.313 -30377.932 298.03096 412.87427 1.01156 0.96
|
||||
85000 -5539.3458 1252.4243 -6791.7701 1324.7893 21793.186 -30381.357 300.33052 -863.18781 1.008687 0.9575
|
||||
90000 -5481.581 1307.2598 -6788.8408 1346.6475 21844.712 -30381.327 313.48005 -408.54122 1.0084955 0.955
|
||||
95000 -5529.9471 1250.3938 -6780.3409 1375.6186 21766.839 -30380.379 299.84361 -208.47283 1.0041284 0.9525
|
||||
100000 -5611.8507 1205.3447 -6817.1954 1432.4671 21667.619 -30379.262 289.04087 575.38545 1.0196531 0.95
|
||||
105000 -5516.1732 1249.0519 -6765.2251 1510.0799 21652.904 -30376.319 299.52182 1595.0527 1.0142387 0.9475
|
||||
110000 -5465.4173 1258.6931 -6724.1103 1349.0925 21850.539 -30376.601 301.83377 -603.2308 0.98281583 0.945
|
||||
115000 -5551.5788 1260.591 -6812.1698 1512.1661 21629.589 -30379.324 302.28889 1408.8013 1.0119216 0.9425
|
||||
120000 -5507.219 1271.1602 -6778.3792 1287.9978 21860.629 -30381.307 304.82338 -1063.0529 1.0271704 0.94
|
||||
125000 -5537.13 1258.8105 -6795.9405 1382.8613 21762.733 -30377.383 301.86193 -158.02523 1.0108426 0.9375
|
||||
130000 -5549.0946 1266.6866 -6815.7812 1372.5433 21748.74 -30377.189 303.75061 -643.27667 0.99432531 0.935
|
||||
135000 -5573.4448 1286.5394 -6859.9842 1446.9417 21606.202 -30379.095 308.51131 579.59371 1.0183103 0.9325
|
||||
140000 -5486.2607 1218.2948 -6704.5555 1391.8317 21866.056 -30379.705 292.14629 239.66325 1.0017938 0.93
|
||||
145000 -5528.1392 1237.3437 -6765.4829 1343.2831 21851.228 -30378.61 296.71421 -443.27605 1.0094072 0.9275
|
||||
150000 -5524.9227 1258.9283 -6783.851 1371.8204 21782.513 -30377.396 301.89018 -100.72793 1.0162581 0.925
|
||||
155000 -5559.5874 1249.0683 -6808.6557 1298.8221 21822.678 -30380.108 299.52576 -1283.9404 1.0098295 0.9225
|
||||
160000 -5574.1599 1259.0423 -6833.2022 1386.5012 21768.271 -30378.898 301.91751 -274.81981 1.0036715 0.92
|
||||
165000 -5558.2274 1268.7313 -6826.9587 1366.6284 21720.826 -30379.54 304.24093 -723.57468 1.0031713 0.9175
|
||||
170000 -5558.0458 1243.1304 -6801.1762 1359.415 21794.026 -30377.538 298.10185 -284.08503 1.0125849 0.915
|
||||
175000 -5557.9939 1250.5207 -6808.5146 1344.1211 21819.765 -30375.934 299.87403 -742.04372 1.008519 0.9125
|
||||
180000 -5562.2438 1245.4126 -6807.6564 1442.5917 21688.098 -30381.444 298.64912 834.40431 1.0283372 0.91
|
||||
185000 -5494.5329 1238.0904 -6732.6233 1374.4489 21815.526 -30379.394 296.89325 -127.96552 1.0129962 0.9075
|
||||
190000 -5512.3632 1282.3603 -6794.7235 1331.0347 21826.906 -30381.177 307.50916 -975.48387 0.99030439 0.905
|
||||
195000 -5555.5139 1268.6099 -6824.1238 1579.0357 21509.544 -30380.501 304.21181 2298.8088 1.0238224 0.9025
|
||||
200000 -5561.6068 1235.0747 -6796.6815 1341.7814 21791.238 -30377.819 296.1701 -569.19717 1.0181737 0.9
|
||||
205000 -5408.9255 1277.421 -6686.3465 1384.0288 21847.016 -30376.919 306.3247 306.84932 1.0058379 0.8975
|
||||
210000 -5574.4209 1249.0534 -6823.4743 1390.0917 21708.289 -30375.252 299.52217 -137.92578 1.020659 0.895
|
||||
215000 -5533.5343 1256.0469 -6789.5812 1397.7965 21759.307 -30379.639 301.19922 -167.33553 0.99448086 0.8925
|
||||
220000 -5525.1497 1272.4337 -6797.5834 1349.1947 21798.064 -30375.86 305.12875 -636.29714 1.0040906 0.89
|
||||
225000 -5504.1279 1280.7318 -6784.8598 1373.0777 21811.329 -30381.594 307.11864 -109.03674 1.0126578 0.8875
|
||||
230000 -5556.0721 1227.0604 -6783.1325 1460.4513 21700.918 -30378.062 294.24828 1031.1913 1.0144785 0.885
|
||||
235000 -5579.4548 1223.0151 -6802.47 1383.0244 21742.747 -30378.065 293.27823 -444.73244 0.99883895 0.8825
|
||||
240000 -5478.8969 1256.3704 -6735.2673 1379.5164 21844.649 -30379.291 301.2768 134.8168 1.0086341 0.88
|
||||
245000 -5473.7115 1247.7991 -6721.5106 1377.2785 21845.407 -30379.554 299.22139 152.12047 1.0028516 0.8775
|
||||
250000 -5511.3331 1252.6671 -6764.0002 1391.242 21767.929 -30377.767 300.38874 42.815705 1.0071501 0.875
|
||||
255000 -5527.2234 1305.1549 -6832.3783 1450.6004 21675.372 -30380.236 312.97529 568.31787 1.0194011 0.8725
|
||||
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|
||||
1635000 -5554.4113 1257.7462 -6812.1575 1429.7636 21689.998 -30381.983 301.6067 637.58768 1.0296191 0.1825
|
||||
1640000 -5528.3295 1282.7202 -6811.0497 1425.6194 21721.951 -30382.144 307.59546 201.65193 1.0054558 0.18
|
||||
1645000 -5415.0306 1296.1562 -6711.1868 1359.5794 21836.685 -30373.985 310.8174 -122.49014 1.0025163 0.1775
|
||||
1650000 -5472.535 1279.0671 -6751.6021 1334.4733 21816.614 -30381.683 306.71945 -1149.2916 0.98751404 0.175
|
||||
1655000 -5501.82 1268.5575 -6770.3775 1377.245 21798.047 -30376.936 304.19926 1.7461216 1.0198116 0.1725
|
||||
1660000 -5574.8853 1242.4084 -6817.2937 1402.801 21721.393 -30374.675 297.9287 -368.176 0.98829371 0.17
|
||||
1665000 -5573.5235 1222.8083 -6796.3318 1398.8053 21724.515 -30373.998 293.22863 -34.053733 1.0103876 0.1675
|
||||
1670000 -5465.9501 1315.885 -6781.8351 1342.4906 21789.764 -30380.929 315.54835 -711.01584 1.0050507 0.165
|
||||
1675000 -5587.4957 1204.8035 -6792.2993 1411.9342 21755.712 -30382.222 288.91109 512.51181 1.0285941 0.1625
|
||||
1680000 -5505.6492 1268.1162 -6773.7654 1373.3072 21795.716 -30381.924 304.09344 -65.28487 1.0177793 0.16
|
||||
1685000 -5570.1242 1234.0295 -6804.1537 1333.3621 21779.517 -30377.13 295.91945 -832.3622 1.0233325 0.1575
|
||||
1690000 -5491.4354 1286.9136 -6778.349 1302.901 21867.464 -30379.461 308.60103 -1091.2681 1.0076038 0.155
|
||||
1695000 -5557.2902 1233.4916 -6790.7818 1475.5133 21645.505 -30381.225 295.79047 467.6176 0.98611211 0.1525
|
||||
1700000 -5529.5608 1273.3267 -6802.8875 1385.957 21733.221 -30380.457 305.34291 -234.85874 1.0141094 0.15
|
||||
1705000 -5598.2612 1252.9529 -6851.2142 1368.7434 21746.044 -30380.367 300.45729 -357.4882 1.0229005 0.1475
|
||||
1710000 -5606.2821 1252.1505 -6858.4326 1441.0675 21619.641 -30382.217 300.26485 291.84925 1.0172756 0.145
|
||||
1715000 -5470.884 1270.4438 -6741.3278 1314.3499 21888.17 -30382.544 304.65158 -536.78432 1.0181209 0.1425
|
||||
1720000 -5458.4566 1270.3827 -6728.8393 1414.9094 21772.276 -30379.283 304.63694 383.28792 1.0017567 0.14
|
||||
1725000 -5542.1103 1245.834 -6787.9443 1406.8781 21710.67 -30381.427 298.75018 -196.66899 0.99533902 0.1375
|
||||
1730000 -5546.8538 1225.5416 -6772.3954 1414.5675 21764.375 -30378.796 293.88406 292.19762 1.0062057 0.135
|
||||
1735000 -5533.254 1230.492 -6763.7459 1356.4861 21781.616 -30381.207 295.07116 -279.51002 1.0177131 0.1325
|
||||
1740000 -5516.3203 1269.3866 -6785.7069 1382.6887 21778.338 -30380.038 304.39806 -41.211787 1.0184863 0.13
|
||||
1745000 -5601.6102 1211.6668 -6813.2769 1457.856 21646.431 -30379.268 290.55689 321.57165 1.0044935 0.1275
|
||||
1750000 -5464.07 1262.7335 -6726.8035 1388.3238 21807.797 -30381.51 302.80266 347.94977 1.0199363 0.125
|
||||
1755000 -5609.8158 1220.0117 -6829.8275 1449.8857 21660.858 -30381.398 292.55801 423.13734 1.0091913 0.1225
|
||||
1760000 -5403.3906 1295.0506 -6698.4412 1376.6218 21890.749 -30379.696 310.55227 307.40852 1.0147058 0.12
|
||||
1765000 -5516.242 1249.2409 -6765.4828 1382.647 21758.198 -30377.246 299.56714 167.93234 1.0231885 0.1175
|
||||
1770000 -5582.0367 1264.8589 -6846.8955 1451.9857 21613.33 -30377.524 303.31232 595.73197 1.0185845 0.115
|
||||
1775000 -5537.7575 1229.4186 -6767.1761 1369.0153 21805.496 -30381.159 294.81376 13.517698 1.0260482 0.1125
|
||||
1780000 -5494.5434 1303.1737 -6797.7171 1436.2813 21746.59 -30380.854 312.50019 737.63948 1.019697 0.11
|
||||
1785000 -5506.8968 1245.4135 -6752.3103 1381.9664 21814.635 -30377.185 298.64934 53.072035 1.0092991 0.1075
|
||||
1790000 -5570.6629 1257.0357 -6827.6986 1389.5682 21752.819 -30378.813 301.43633 -254.1322 1.0049075 0.105
|
||||
1795000 -5403.0983 1313.5161 -6716.6144 1299.9894 21921.198 -30378.568 314.98029 -534.90063 1.0142742 0.1025
|
||||
1800000 -5571.5716 1221.6883 -6793.2599 1459.5581 21671.077 -30379.985 292.96006 1199.0646 1.0291174 0.1
|
||||
1805000 -5576.3609 1224.1212 -6800.4821 1353.5425 21807.985 -30380.553 293.54345 -387.59054 1.0179841 0.0975
|
||||
1810000 -5606.1276 1268.2463 -6874.3738 1461.2712 21629.806 -30377.587 304.12462 705.686 1.032963 0.095
|
||||
1815000 -5528.0175 1213.0379 -6741.0554 1404.3111 21772.221 -30376.182 290.88569 360.59394 1.0146256 0.0925
|
||||
1820000 -5519.9749 1246.5714 -6766.5463 1333.2785 21832.117 -30376.792 298.927 -490.34561 1.0222947 0.09
|
||||
1825000 -5445.4758 1293.818 -6739.2938 1310.9077 21908.662 -30376.428 310.25669 -505.90791 1.0175154 0.0875
|
||||
1830000 -5541.7133 1258.3353 -6800.0486 1342.3151 21835.187 -30378.672 301.74797 -431.49631 1.0112617 0.085
|
||||
1835000 -5455.3051 1261.9795 -6717.2846 1352.0659 21888.34 -30378.24 302.62186 -278.9793 1.0005135 0.0825
|
||||
1840000 -5550.1255 1264.0761 -6814.2015 1457.0559 21643.406 -30381.124 303.12461 732.70062 1.0158677 0.08
|
||||
1845000 -5534.0588 1215.4174 -6749.4762 1393.3056 21800.212 -30376.843 291.45629 318.75691 1.0144019 0.0775
|
||||
1850000 -5470.5935 1240.7072 -6711.3007 1398.1611 21825.075 -30377.387 297.52076 246.47011 0.99682722 0.075
|
||||
1855000 -5562.2126 1269.9488 -6832.1614 1405.7155 21717.318 -30382.767 304.5329 158.21904 1.0206821 0.0725
|
||||
1860000 -5593.1478 1212.5719 -6805.7197 1431.8435 21688.522 -30377.259 290.77394 490.69887 1.0155469 0.07
|
||||
1865000 -5547.7314 1230.6551 -6778.3865 1415.4128 21748.348 -30378.118 295.11029 184.13907 0.99833163 0.0675
|
||||
1870000 -5530.8677 1219.9933 -6750.861 1379.1571 21831.652 -30375.929 292.55359 34.766398 1.0094217 0.065
|
||||
1875000 -5568.1541 1254.3638 -6822.5179 1355.1579 21740.634 -30379.983 300.7956 -705.50446 1.0143892 0.0625
|
||||
1880000 -5653.4584 1235.3915 -6888.8499 1430.7173 21633.442 -30379.735 296.24606 102.70794 1.0154835 0.06
|
||||
1885000 -5465.2275 1218.1694 -6683.3969 1239.8122 21974.299 -30378.879 292.11621 -1526.9501 1.00297 0.0575
|
||||
1890000 -5596.8191 1179.0514 -6775.8705 1375.6822 21763.894 -30376.484 282.73574 -135.80694 1.0180663 0.055
|
||||
1895000 -5465.5228 1216.5423 -6682.0651 1399.7408 21824.803 -30381.567 291.72604 189.86203 0.9918745 0.0525
|
||||
1900000 -5525.4584 1268.983 -6794.4415 1386.5598 21763.346 -30379.48 304.30129 -147.74084 1.0101088 0.05
|
||||
1905000 -5629.8529 1254.2275 -6884.0804 1455.3465 21571.828 -30380.574 300.76293 536.16177 1.0309795 0.0475
|
||||
1910000 -5498.7043 1240.937 -6739.6413 1343.971 21867.501 -30378.531 297.57587 -307.05181 1.00532 0.045
|
||||
1915000 -5489.6666 1266.2052 -6755.8718 1356.677 21815.921 -30373.873 303.63517 41.753289 1.0289101 0.0425
|
||||
1920000 -5534.4011 1264.7423 -6799.1433 1414.4972 21675.646 -30381.358 303.28436 307.25885 1.030805 0.04
|
||||
1925000 -5504.0398 1249.1105 -6753.1503 1407.4242 21780.765 -30377.439 299.53588 416.81022 1.0112989 0.0375
|
||||
1930000 -5486.5931 1291.1596 -6777.7527 1380.6453 21793.976 -30378.396 309.61922 -167.68264 1.0083434 0.035
|
||||
1935000 -5482.2055 1242.0698 -6724.2753 1296.2668 21881.772 -30378.102 297.84751 -1240.512 1.0083689 0.0325
|
||||
1940000 -5413.7616 1287.0265 -6700.788 1300.618 21943.573 -30379.549 308.6281 -822.10018 0.9947525 0.03
|
||||
1945000 -5618.7196 1214.3524 -6833.072 1410.8621 21689.242 -30381.323 291.2009 177.78285 1.0261522 0.0275
|
||||
1950000 -5559.1869 1277.5888 -6836.7757 1384.1924 21715.907 -30380.281 306.36495 -269.07872 1.01053 0.025
|
||||
1955000 -5556.8805 1290.1761 -6847.0566 1420.3306 21702.458 -30379.354 309.38338 63.181765 1.0037638 0.0225
|
||||
1960000 -5536.3473 1288.352 -6824.6993 1333.2341 21766.427 -30380.118 308.94596 -956.94729 1.0098248 0.02
|
||||
1965000 -5560.7629 1271.8239 -6832.5868 1394.6008 21745.026 -30375.628 304.98253 27.022116 1.014722 0.0175
|
||||
1970000 -5571.8348 1246.9662 -6818.801 1368.7901 21728.521 -30376.246 299.02167 -642.85981 1.0038267 0.015
|
||||
1975000 -5448.1873 1277.5391 -6725.7263 1376.1799 21855.417 -30379.445 306.35302 158.55616 1.010898 0.0125
|
||||
1980000 -5569.4362 1227.1456 -6796.5818 1384.1163 21747.316 -30379.52 294.26871 -224.4952 1.0128917 0.01
|
||||
1985000 -5490.1779 1256.3196 -6746.4975 1376.0987 21800.479 -30378.853 301.26461 -23.927186 1.0117616 0.0075
|
||||
1990000 -5568.4743 1216.0821 -6784.5564 1365.6444 21804.572 -30380.078 291.61568 -40.531986 1.024747 0.005
|
||||
1995000 -5623.9072 1244.7555 -6868.6627 1444.7105 21613.58 -30377.599 298.49155 401.54781 1.0221617 0.0025
|
||||
2000000 -5564.5636 1253.8102 -6818.3738 1394.5734 21742.16 -30376.703 300.66286 -89.748646 1.0114229 0
|
||||
Loop time of 13852.8 on 12 procs for 2000000 steps with 1800 atoms
|
||||
|
||||
Performance: 12.474 ns/day, 1.924 hours/ns, 144.375 timesteps/s
|
||||
95.5% CPU use with 12 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 7431.1 | 8143.6 | 8773.3 | 379.5 | 58.79
|
||||
Bond | 24.35 | 26.055 | 27.801 | 23.2 | 0.19
|
||||
Kspace | 2212.7 | 2764.8 | 3391.2 | 573.6 | 19.96
|
||||
Neigh | 568.42 | 569.87 | 570.75 | 2.7 | 4.11
|
||||
Comm | 806.14 | 866.5 | 930.63 | 180.1 | 6.26
|
||||
Output | 0.032719 | 0.034078 | 0.041882 | 1.3 | 0.00
|
||||
Modify | 964.98 | 1144.9 | 1300.5 | 428.3 | 8.26
|
||||
Other | | 337 | | | 2.43
|
||||
|
||||
Nlocal: 150.000 ave 166 max 139 min
|
||||
Histogram: 3 0 2 0 2 3 0 0 1 1
|
||||
Nghost: 6125.92 ave 6158 max 6091 min
|
||||
Histogram: 1 1 0 2 1 2 2 1 1 1
|
||||
Neighs: 87012.7 ave 102741 max 79216 min
|
||||
Histogram: 2 1 2 3 3 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 1044152
|
||||
Ave neighs/atom = 580.08444
|
||||
Ave special neighs/atom = 2.0000000
|
||||
Neighbor list builds = 89145
|
||||
Dangerous builds = 0
|
||||
Total wall time: 4:01:57
|
||||
22
examples/USER/fep/SPCEhyd/fep10/fep10-q.fep
Normal file
22
examples/USER/fep/SPCEhyd/fep10/fep10-q.fep
Normal file
@ -0,0 +1,22 @@
|
||||
# Time-averaged data for fix FEP
|
||||
# TimeStep c_FEP[1] c_FEP[2] c_FEP[3]
|
||||
100000 1.45025 1741.09 17759.6
|
||||
200000 1.34275 2079.09 17751.2
|
||||
300000 1.11463 3077.67 17744.5
|
||||
400000 1.05072 3418.61 17752.1
|
||||
500000 0.861524 4545.87 17736.9
|
||||
600000 0.752417 5411.55 17755.8
|
||||
700000 0.677848 6201.52 17715.7
|
||||
800000 0.594413 7014.15 17718.2
|
||||
900000 0.482601 8441.94 17738.8
|
||||
1000000 0.44748 8942.75 17761.6
|
||||
1100000 0.374076 9984.65 17731.4
|
||||
1200000 0.310756 11050 17774.3
|
||||
1300000 0.246639 12186.7 17783.6
|
||||
1400000 0.201753 13117.8 17825.2
|
||||
1500000 0.166052 13843.8 17784.7
|
||||
1600000 0.136584 14486.5 17742.2
|
||||
1700000 0.102778 15331.6 17778.7
|
||||
1800000 0.0716746 16103 17743.1
|
||||
1900000 0.0513218 16698.6 17801.1
|
||||
2000000 0.0250996 17424.1 17780.5
|
||||
559
examples/USER/fep/SPCEhyd/fep10/fep10-q.out
Normal file
559
examples/USER/fep/SPCEhyd/fep10/fep10-q.out
Normal file
@ -0,0 +1,559 @@
|
||||
LAMMPS (24 Dec 2020)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/lammps/src/comm.cpp:94)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
Reading data file ...
|
||||
orthogonal box = (0.0000000 0.0000000 0.0000000) to (29.204526 29.204526 29.204526)
|
||||
2 by 2 by 3 MPI processor grid
|
||||
reading atoms ...
|
||||
1800 atoms
|
||||
scanning bonds ...
|
||||
1 = max bonds/atom
|
||||
scanning angles ...
|
||||
1 = max angles/atom
|
||||
reading bonds ...
|
||||
1200 bonds
|
||||
reading angles ...
|
||||
600 angles
|
||||
Finding 1-2 1-3 1-4 neighbors ...
|
||||
special bond factors lj: 0 0 0.5
|
||||
special bond factors coul: 0 0 0.5
|
||||
2 = max # of 1-2 neighbors
|
||||
1 = max # of 1-3 neighbors
|
||||
1 = max # of 1-4 neighbors
|
||||
2 = max # of special neighbors
|
||||
special bonds CPU = 0.002 seconds
|
||||
read_data CPU = 0.020 seconds
|
||||
Finding SHAKE clusters ...
|
||||
0 = # of size 2 clusters
|
||||
600 = # of size 3 clusters
|
||||
0 = # of size 4 clusters
|
||||
0 = # of frozen angles
|
||||
find clusters CPU = 0.001 seconds
|
||||
PPPM initialization ...
|
||||
using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
|
||||
G vector (1/distance) = 0.2506685
|
||||
grid = 20 20 20
|
||||
stencil order = 5
|
||||
estimated absolute RMS force accuracy = 0.0030770287
|
||||
estimated relative force accuracy = 9.2663804e-06
|
||||
using double precision FFTW3
|
||||
3d grid and FFT values/proc = 3757 800
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 10 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 14
|
||||
ghost atom cutoff = 14
|
||||
binsize = 7, bins = 5 5 5
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut/coul/long, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
Setting up Verlet run ...
|
||||
Unit style : real
|
||||
Current step : 0
|
||||
Time step : 1
|
||||
Per MPI rank memory allocation (min/avg/max) = 8.214 | 8.226 | 8.244 Mbytes
|
||||
Step CPU TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Volume Density
|
||||
0 0 1343.8082 1251.046 92.762256 53.823145 30098.377 -30059.438 300 10285.006 24908.667 0.72058313
|
||||
5000 27.484029 -5481.5313 1291.2507 -6772.7821 1417.9265 21710.404 -30351.578 309.64107 573.94807 17792.658 1.0087737
|
||||
10000 51.222479 -5557.9174 1247.8414 -6805.7588 1463.5652 21652.169 -30349.483 299.23155 1155.9001 17391.932 1.0320167
|
||||
15000 81.534825 -5547.6429 1255.8047 -6803.4476 1434.9211 21679.801 -30351.564 301.14114 414.89266 17774.479 1.0098054
|
||||
20000 108.19472 -5520.4365 1226.2567 -6746.6933 1363.6958 21763.102 -30350.115 294.05555 -159.5117 17640.377 1.017482
|
||||
25000 139.47439 -5523.2547 1214.4617 -6737.7163 1403.2241 21727.256 -30347.421 291.2271 682.49951 17446.971 1.0287611
|
||||
30000 173.52324 -5633.4887 1209.4695 -6842.9582 1384.9611 21696.903 -30350.921 290.02999 -439.40705 17870.41 1.0043846
|
||||
35000 207.46148 -5609.1629 1202.7623 -6811.9252 1459.4041 21642.871 -30348.683 288.4216 870.04629 17620.845 1.0186098
|
||||
40000 240.785 -5613.2727 1218.043 -6831.3157 1458.2338 21629.898 -30351.078 292.08591 578.74278 17728.011 1.0124523
|
||||
45000 274.86574 -5567.9001 1234.3625 -6802.2626 1499.8464 21612.157 -30349.505 295.9993 1143.6708 17911.841 1.0020614
|
||||
50000 308.33717 -5534.5804 1253.1529 -6787.7333 1383.4124 21740.111 -30349.237 300.50525 -236.43099 17808.85 1.0078565
|
||||
55000 340.35767 -5558.5567 1237.2613 -6795.818 1472.1262 21640.69 -30349.9 296.69444 1169.6084 17518.859 1.0245396
|
||||
60000 371.42788 -5620.3085 1217.3007 -6837.6091 1335.6617 21764.982 -30350.897 291.9079 -730.47206 17652.428 1.0167873
|
||||
65000 400.4258 -5523.4332 1219.0927 -6742.5258 1377.9207 21790.846 -30351.438 292.33762 -67.377992 18008.535 0.99668103
|
||||
70000 433.12056 -5549.9652 1278.9899 -6828.9551 1405.3901 21680.053 -30344.054 306.70094 -24.208971 17740.923 1.0117154
|
||||
75000 465.43309 -5468.4134 1328.8758 -6797.2892 1404.3997 21721.55 -30346.155 318.66353 422.45424 17600.531 1.0197854
|
||||
80000 498.33654 -5561.5506 1262.2191 -6823.7698 1375.8895 21728.477 -30350.941 302.67932 -480.08789 17936.63 1.0006765
|
||||
85000 531.18843 -5561.7498 1243.7135 -6805.4633 1411.6336 21707.72 -30349.917 298.24169 31.756571 17844.951 1.0058176
|
||||
90000 565.37172 -5548.2883 1305.5336 -6853.8219 1376.838 21698.95 -30345.634 313.06609 -580.39211 18032.442 0.99535964
|
||||
95000 599.1335 -5491.6607 1249.0766 -6740.7373 1327.508 21805.341 -30346.173 299.52775 -747.34141 17928.72 1.001118
|
||||
100000 632.97763 -5504.9781 1270.9776 -6775.9557 1348.4638 21759.337 -30349.51 304.7796 -112.23793 17469.352 1.0274431
|
||||
Loop time of 632.978 on 12 procs for 100000 steps with 1800 atoms
|
||||
|
||||
Performance: 13.650 ns/day, 1.758 hours/ns, 157.983 timesteps/s
|
||||
95.0% CPU use with 12 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 307.42 | 344.2 | 378.91 | 110.2 | 54.38
|
||||
Bond | 1.1476 | 1.2339 | 1.3345 | 6.3 | 0.19
|
||||
Kspace | 109.33 | 144.47 | 180.71 | 170.1 | 22.82
|
||||
Neigh | 25.619 | 25.671 | 25.708 | 0.6 | 4.06
|
||||
Comm | 41.234 | 45.135 | 50.464 | 52.8 | 7.13
|
||||
Output | 0.0012664 | 0.001324 | 0.0018066 | 0.4 | 0.00
|
||||
Modify | 46.059 | 59.064 | 69.016 | 114.7 | 9.33
|
||||
Other | | 13.2 | | | 2.09
|
||||
|
||||
Nlocal: 150.000 ave 160 max 138 min
|
||||
Histogram: 2 0 0 2 1 1 3 0 0 3
|
||||
Nghost: 6169.08 ave 6215 max 6126 min
|
||||
Histogram: 1 1 2 2 0 1 3 0 1 1
|
||||
Neighs: 88745.0 ave 98807 max 82382 min
|
||||
Histogram: 3 0 1 3 0 3 1 0 0 1
|
||||
|
||||
Total # of neighbors = 1064940
|
||||
Ave neighs/atom = 591.63333
|
||||
Ave special neighs/atom = 2.0000000
|
||||
Neighbor list builds = 4480
|
||||
Dangerous builds = 8
|
||||
PPPM initialization ...
|
||||
using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
|
||||
G vector (1/distance) = 0.25148052
|
||||
grid = 18 18 18
|
||||
stencil order = 5
|
||||
estimated absolute RMS force accuracy = 0.0034663752
|
||||
estimated relative force accuracy = 1.0438886e-05
|
||||
using double precision FFTW3
|
||||
3d grid and FFT values/proc = 3328 648
|
||||
FEP settings ...
|
||||
temperature = 300.000000
|
||||
tail no
|
||||
1-1 charge
|
||||
2-2 charge
|
||||
Setting up Verlet run ...
|
||||
Unit style : real
|
||||
Current step : 0
|
||||
Time step : 1
|
||||
Per MPI rank memory allocation (min/avg/max) = 8.210 | 8.549 | 8.629 Mbytes
|
||||
Step TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Density v_lambda v_qO v_qH
|
||||
0 -5504.9889 1270.9776 -6775.9665 1348.4638 21857.535 -30447.719 304.7796 -83.574867 1.0274431 1 -0.8476 0.4238
|
||||
5000 -5524.9498 1270.0815 -6795.0313 1351.1305 21827.149 -30444.933 304.5647 -593.70775 1.005159 0.9975 -0.845481 0.4227405
|
||||
10000 -5540.3394 1230.4582 -6770.7976 1419.9827 21833.217 -30447.512 295.06306 390.92433 1.0060179 0.995 -0.843362 0.421681
|
||||
15000 -5552.7887 1238.4753 -6791.264 1335.4158 21841.316 -30448.525 296.98555 -977.57176 1.0018216 0.9925 -0.841243 0.4206215
|
||||
20000 -5571.4362 1242.7492 -6814.1854 1430.7811 21758.542 -30446.37 298.01044 389.91739 1.0176182 0.99 -0.839124 0.419562
|
||||
25000 -5460.6807 1271.7643 -6732.445 1445.8579 21824.91 -30444.435 304.96824 662.28347 0.99362968 0.9875 -0.837005 0.4185025
|
||||
30000 -5454.6572 1289.2653 -6743.9226 1383.6837 21875.483 -30446.254 309.16498 76.696731 1.0117008 0.985 -0.834886 0.417443
|
||||
35000 -5460.3689 1262.5044 -6722.8733 1424.7799 21854.486 -30444.887 302.74772 469.28759 0.99223648 0.9825 -0.832767 0.4163835
|
||||
40000 -5617.7692 1259.5855 -6877.3547 1466.8238 21653.475 -30448.558 302.04777 518.56945 1.0149626 0.98 -0.830648 0.415324
|
||||
45000 -5498.7892 1260.7599 -6759.5491 1354.8241 21911.823 -30445.433 302.32939 36.724958 1.0199193 0.9775 -0.828529 0.4142645
|
||||
50000 -5556.2521 1276.3605 -6832.6126 1408.5453 21757.203 -30447.43 306.0704 38.976819 1.012915 0.975 -0.82641 0.413205
|
||||
55000 -5513.8511 1239.4864 -6753.3375 1378.8961 21910.688 -30446.837 297.22802 -155.09229 0.99684598 0.9725 -0.824291 0.4121455
|
||||
60000 -5482.86 1287.2484 -6770.1084 1383.4644 21876.85 -30446.035 308.68131 -23.984269 1.002056 0.97 -0.822172 0.411086
|
||||
65000 -5556.4674 1243.4649 -6799.9323 1374.1364 21841.845 -30449.652 298.18207 13.80546 1.0185986 0.9675 -0.820053 0.4100265
|
||||
70000 -5509.3689 1255.8787 -6765.2476 1342.6439 21905.378 -30448.437 301.15889 -636.57169 1.0013923 0.965 -0.817934 0.408967
|
||||
75000 -5599.5463 1235.6343 -6835.1807 1391.5344 21779.525 -30444.409 296.3043 -272.25195 1.0096277 0.9625 -0.815815 0.4079075
|
||||
80000 -5505.7102 1228.1399 -6733.8502 1402.1931 21862.826 -30444.663 294.50714 287.56695 1.007265 0.96 -0.813696 0.406848
|
||||
85000 -5615.9836 1228.8806 -6844.8643 1412.2136 21728.301 -30447.357 294.68477 88.808898 1.0201101 0.9575 -0.811577 0.4057885
|
||||
90000 -5445.8525 1286.0493 -6731.9017 1365.0964 21944.508 -30446.123 308.39376 -159.5813 0.99818678 0.955 -0.809458 0.404729
|
||||
95000 -5555.6599 1255.1923 -6810.8522 1487.4112 21697.426 -30446.382 300.99428 1056.7026 1.0047794 0.9525 -0.807339 0.4036695
|
||||
100000 -5423.2205 1299.4514 -6722.6719 1340.3931 21969.252 -30445.58 311.60759 -104.22862 1.0205672 0.95 -0.80522 0.40261
|
||||
105000 -5510.0668 1219.7044 -6729.7712 1422.1714 21857.811 -30444.935 292.48431 965.21304 1.0267571 0.9475 -0.803101 0.4015505
|
||||
110000 -5487.6062 1264.3775 -6751.9838 1383.7805 21872.105 -30438.176 303.19689 5.0812841 1.0038721 0.945 -0.800982 0.400491
|
||||
115000 -5584.4825 1223.5314 -6808.0139 1305.413 21904.363 -30442.927 293.40202 -578.05444 1.0328242 0.9425 -0.798863 0.3994315
|
||||
120000 -5523.0074 1287.4784 -6810.4858 1458.6493 21678.215 -30441.67 308.73646 671.54744 1.0055922 0.94 -0.796744 0.398372
|
||||
125000 -5523.9631 1261.6061 -6785.5692 1451.4065 21774.541 -30440.463 302.5323 943.71106 1.023251 0.9375 -0.794625 0.3973125
|
||||
130000 -5480.6587 1228.3138 -6708.9725 1318.5357 22013.43 -30444.357 294.54883 -484.16808 1.0024483 0.935 -0.792506 0.396253
|
||||
135000 -5515.4922 1236.63 -6752.1222 1405.2286 21838.239 -30444.636 296.54306 -33.044871 0.99099073 0.9325 -0.790387 0.3951935
|
||||
140000 -5636.9585 1190.5857 -6827.5442 1401.0211 21837.041 -30443.664 285.50167 -131.26918 1.0073498 0.93 -0.788268 0.394134
|
||||
145000 -5520.4299 1242.8162 -6763.246 1425.5354 21801.806 -30441.82 298.02649 375.70839 1.0055963 0.9275 -0.786149 0.3930745
|
||||
150000 -5466.2108 1221.5587 -6687.7695 1315.243 22002.492 -30445.561 292.92898 -458.87734 1.0111682 0.925 -0.78403 0.392015
|
||||
155000 -5461.822 1239.1272 -6700.9492 1371.2953 21931.804 -30440.608 297.14189 404.63471 1.02125 0.9225 -0.781911 0.3909555
|
||||
160000 -5581.5531 1235.5332 -6817.0862 1387.24 21799.458 -30439.508 296.28004 -313.78406 1.005984 0.92 -0.779792 0.389896
|
||||
165000 -5518.8078 1273.6502 -6792.4581 1375.9673 21862.55 -30442.152 305.42049 -35.844433 1.0122448 0.9175 -0.777673 0.3888365
|
||||
170000 -5515.2831 1285.6763 -6800.9594 1404.6207 21813.634 -30442.455 308.30433 -58.986086 1.010512 0.915 -0.775554 0.387777
|
||||
175000 -5547.8632 1237.0346 -6784.8979 1371.988 21866.075 -30441.096 296.64009 8.7538748 1.0204871 0.9125 -0.773435 0.3867175
|
||||
180000 -5550.9154 1284.8683 -6835.7837 1386.3915 21803.513 -30444.858 308.11056 107.40069 1.0274352 0.91 -0.771316 0.385658
|
||||
185000 -5536.9233 1270.2304 -6807.1538 1398.1504 21809.601 -30443.002 304.60042 -174.16652 0.99755738 0.9075 -0.769197 0.3845985
|
||||
190000 -5518.9253 1280.5079 -6799.4332 1373.9909 21862.478 -30442.723 307.06496 9.6282943 1.0156746 0.905 -0.767078 0.383539
|
||||
195000 -5574.7502 1214.359 -6789.1092 1411.3746 21807.743 -30442.797 291.20249 459.43071 1.0173851 0.9025 -0.764959 0.3824795
|
||||
200000 -5586.1746 1230.4227 -6816.5973 1532.8087 21640.232 -30440.345 295.05456 1663.9344 1.0127589 0.9 -0.76284 0.38142
|
||||
205000 -5530.762 1262.3017 -6793.0637 1421.2001 21765.141 -30437.136 302.69912 362.504 1.0112973 0.8975 -0.760721 0.3803605
|
||||
210000 -5482.179 1264.6727 -6746.8517 1332.5039 21878.405 -30436.424 303.26767 -518.59319 1.0144674 0.895 -0.758602 0.379301
|
||||
215000 -5548.4664 1254.2078 -6802.6742 1439.71 21751.539 -30437.604 300.7582 936.14316 1.0295052 0.8925 -0.756483 0.3782415
|
||||
220000 -5566.4852 1224.3179 -6790.8031 1366.173 21833.016 -30437.139 293.59062 -368.10245 1.0080289 0.89 -0.754364 0.377182
|
||||
225000 -5607.3792 1195.1042 -6802.4834 1434.8209 21716.922 -30436.88 286.58521 313.99343 1.0126994 0.8875 -0.752245 0.3761225
|
||||
230000 -5685.3593 1214.5576 -6899.9169 1452.8971 21628.537 -30433.937 291.2501 -34.04353 1.0037164 0.885 -0.750126 0.375063
|
||||
235000 -5458.1208 1277.1379 -6735.2588 1388.7878 21861.855 -30438.247 306.25684 26.373018 1.0027032 0.8825 -0.748007 0.3740035
|
||||
240000 -5471.8252 1281.8041 -6753.6293 1442.5812 21792.96 -30437.921 307.37578 706.48275 1.0008045 0.88 -0.745888 0.372944
|
||||
245000 -5459.3621 1258.1055 -6717.4676 1394.4965 21879.415 -30435.773 301.69286 446.21806 1.0155238 0.8775 -0.743769 0.3718845
|
||||
250000 -5614.6519 1198.1053 -6812.7572 1397.7454 21767.081 -30436.857 287.30486 146.62072 1.0273533 0.875 -0.74165 0.370825
|
||||
255000 -5573.1837 1250.4489 -6823.6325 1354.8074 21829.39 -30434.368 299.85681 -608.07208 1.0009113 0.8725 -0.739531 0.3697655
|
||||
260000 -5630.451 1202.8398 -6833.2907 1380.657 21778.541 -30440.821 288.44019 -195.24451 1.019413 0.87 -0.737412 0.368706
|
||||
265000 -5533.5948 1273.5591 -6807.1539 1419.8611 21794.887 -30438.706 305.39863 339.13963 1.0138164 0.8675 -0.735293 0.3676465
|
||||
270000 -5640.803 1204.5526 -6845.3556 1495.5078 21652.609 -30438.707 288.85092 1463.7932 1.0356466 0.865 -0.733174 0.366587
|
||||
275000 -5514.7021 1283.4057 -6798.1078 1340.6427 21864.301 -30436.815 307.75984 -449.32236 1.0128657 0.8625 -0.731055 0.3655275
|
||||
280000 -5610.2442 1259.5217 -6869.7659 1411.1009 21686.723 -30440.226 302.03248 -123.59673 1.0128803 0.86 -0.728936 0.364468
|
||||
285000 -5550.4897 1281.3066 -6831.7963 1373.2421 21810.977 -30438.399 307.25647 -248.99043 1.0185983 0.8575 -0.726817 0.3634085
|
||||
290000 -5553.4882 1240.2591 -6793.7473 1391.9459 21802.734 -30437.51 297.4133 -158.86961 1.0031364 0.855 -0.724698 0.362349
|
||||
295000 -5524.2791 1255.0193 -6779.2984 1449.4799 21776.57 -30434.687 300.95281 952.9175 1.0131377 0.8525 -0.722579 0.3612895
|
||||
300000 -5476.0212 1284.8796 -6760.9008 1324.2729 21929.73 -30436.686 308.11327 -465.3353 1.0043923 0.85 -0.72046 0.36023
|
||||
305000 -5438.0362 1298.3446 -6736.3809 1407.4391 21826.292 -30430.432 311.34219 517.43655 1.0077139 0.8475 -0.718341 0.3591705
|
||||
310000 -5535.7453 1264.3612 -6800.1065 1343.2269 21832.58 -30432.621 303.19298 -745.84969 1.0074616 0.845 -0.716222 0.358111
|
||||
315000 -5502.0889 1225.373 -6727.4619 1408.6878 21868.726 -30430.42 293.84363 391.97607 1.0057154 0.8425 -0.714103 0.3570515
|
||||
320000 -5551.1885 1247.6582 -6798.8467 1441.5698 21745.518 -30434.212 299.18761 602.66464 1.0106275 0.84 -0.711984 0.355992
|
||||
325000 -5472.7566 1268.0116 -6740.7682 1396.6033 21874.12 -30434.532 304.06836 68.811265 0.9970358 0.8375 -0.709865 0.3549325
|
||||
330000 -5572.2981 1246.5687 -6818.8668 1407.6183 21773.909 -30431.719 298.92634 224.12439 1.0246504 0.835 -0.707746 0.353873
|
||||
335000 -5499.3422 1205.6434 -6704.9856 1285.2624 21998.798 -30434.913 289.11249 -817.85014 1.0147781 0.8325 -0.705627 0.3528135
|
||||
340000 -5562.2169 1219.1939 -6781.4108 1417.0604 21795.894 -30433.607 292.36189 174.41821 1.0058188 0.83 -0.703508 0.351754
|
||||
345000 -5520.3776 1219.9601 -6740.3377 1367.4757 21877.315 -30431.491 292.54563 -222.24612 1.0043509 0.8275 -0.701389 0.3506945
|
||||
350000 -5552.9644 1291.4697 -6844.4341 1376.2399 21787.524 -30434.036 309.69358 -160.81114 1.0193989 0.825 -0.69927 0.349635
|
||||
355000 -5592.6369 1199.1021 -6791.739 1447.0154 21758.057 -30432.531 287.54389 514.62059 1.0124065 0.8225 -0.697151 0.3485755
|
||||
360000 -5529.6905 1251.9083 -6781.5988 1413.2964 21787.146 -30433.685 300.20679 176.70328 1.0073792 0.82 -0.695032 0.347516
|
||||
365000 -5555.2054 1274.6375 -6829.8429 1394.8131 21789.095 -30432.379 305.65724 -24.957537 1.0152213 0.8175 -0.692913 0.3464565
|
||||
370000 -5549.5587 1233.5667 -6783.1253 1413.7135 21800.689 -30434.305 295.80847 536.16714 1.0185709 0.815 -0.690794 0.345397
|
||||
375000 -5600.3525 1246.9961 -6847.3486 1429.7166 21731.282 -30431.632 299.02885 153.53182 1.0080114 0.8125 -0.688675 0.3443375
|
||||
380000 -5546.5526 1248.9012 -6795.4538 1492.7679 21715.426 -30433.665 299.48569 1426.4389 1.0177045 0.81 -0.686556 0.343278
|
||||
385000 -5526.007 1233.736 -6759.7429 1424.1481 21831.876 -30433.42 295.84907 794.1626 1.0185785 0.8075 -0.684437 0.3422185
|
||||
390000 -5596.7029 1243.227 -6839.9299 1421.1174 21693.364 -30433.154 298.12502 108.87841 1.0093018 0.805 -0.682318 0.341159
|
||||
395000 -5546.0663 1265.2707 -6811.337 1447.5582 21710.518 -30434.09 303.41109 435.10835 1.0032239 0.8025 -0.680199 0.3400995
|
||||
400000 -5512.3512 1228.2014 -6740.5526 1323.056 21887.642 -30435.079 294.52189 -597.96971 1.0128567 0.8 -0.67808 0.33904
|
||||
405000 -5452.0555 1256.5329 -6708.5884 1343.4033 21932.615 -30422.632 301.31577 -151.04994 1.0109662 0.7975 -0.675961 0.3379805
|
||||
410000 -5564.1544 1254.1139 -6818.2683 1392.8911 21749.311 -30425.522 300.73568 -588.71236 0.99221624 0.795 -0.673842 0.336921
|
||||
415000 -5492.9731 1270.5302 -6763.5033 1406.1534 21801.397 -30431.784 304.6723 283.61097 1.0125944 0.7925 -0.671723 0.3358615
|
||||
420000 -5595.3267 1203.6829 -6799.0097 1342.6073 21860.776 -30429.796 288.64237 -326.4097 1.0197083 0.79 -0.669604 0.334802
|
||||
425000 -5526.916 1270.6811 -6797.5971 1386.3023 21838.644 -30429.504 304.70849 59.964397 1.0107947 0.7875 -0.667485 0.3337425
|
||||
430000 -5463.4519 1253.2065 -6716.6584 1368.6563 21900.489 -30429.468 300.51809 163.25845 1.0046663 0.785 -0.665366 0.332683
|
||||
435000 -5587.8678 1212.7905 -6800.6583 1357.107 21806.156 -30427.795 290.82636 -669.59026 1.0055054 0.7825 -0.663247 0.3316235
|
||||
440000 -5579.1616 1230.2594 -6809.421 1367.4502 21836.582 -30425.594 295.01539 -322.05693 1.0101379 0.78 -0.661128 0.330564
|
||||
445000 -5532.555 1201.8734 -6734.4284 1386.7876 21878.725 -30427.156 288.20845 -45.792864 1.0052685 0.7775 -0.659009 0.3295045
|
||||
450000 -5569.8426 1278.6957 -6848.5383 1414.4583 21749.442 -30430.096 306.63038 236.64985 1.0219043 0.775 -0.65689 0.328445
|
||||
455000 -5449.1927 1264.9233 -6714.116 1326.8274 21933.446 -30429.11 303.32777 -442.03731 0.99413577 0.7725 -0.654771 0.3273855
|
||||
460000 -5554.4541 1270.3142 -6824.7683 1333.1464 21840.149 -30429.094 304.6205 -747.1109 1.0160003 0.77 -0.652652 0.326326
|
||||
465000 -5528.8036 1284.1598 -6812.9634 1380.0206 21775.39 -30428.738 307.94068 -20.995822 1.0245304 0.7675 -0.650533 0.3252665
|
||||
470000 -5512.8124 1236.1415 -6748.9539 1406.7843 21790.482 -30429.605 296.42591 302.60013 1.0139043 0.765 -0.648414 0.324207
|
||||
475000 -5498.2571 1273.8167 -6772.0739 1435.6038 21790.464 -30429.5 305.46041 483.68473 1.0001103 0.7625 -0.646295 0.3231475
|
||||
480000 -5559.1482 1225.6395 -6784.7878 1384.7454 21844.676 -30428.007 293.90755 30.99406 1.0121504 0.76 -0.644176 0.322088
|
||||
485000 -5496.7804 1282.5658 -6779.3462 1415.6133 21800.486 -30429.421 307.55843 530.11667 1.0187969 0.7575 -0.642057 0.3210285
|
||||
490000 -5537.517 1233.6775 -6771.1945 1371.616 21849.424 -30427.207 295.83505 -358.41182 0.99575692 0.755 -0.639938 0.319969
|
||||
495000 -5554.5243 1212.6181 -6767.1424 1404.0842 21816.065 -30425.237 290.78503 209.62449 1.0112618 0.7525 -0.637819 0.3189095
|
||||
500000 -5622.7664 1199.6165 -6822.3829 1327.3169 21871.075 -30428.955 287.66724 -1311.6743 0.99857938 0.75 -0.6357 0.31785
|
||||
505000 -5480.3266 1256.8007 -6737.1273 1299.6547 21957.857 -30425.971 301.37997 -899.16025 1.0089969 0.7475 -0.633581 0.3167905
|
||||
510000 -5498.9495 1225.5254 -6724.4749 1348.4413 21919.082 -30425.115 293.88018 -394.00866 1.006416 0.745 -0.631462 0.315731
|
||||
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1095000 -5491.0496 1265.9512 -6757.0008 1285.0166 21903.564 -30410.304 303.57426 -1204.071 1.0039435 0.4525 -0.383539 0.1917695
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|
||||
1685000 -5636.5209 1211.507 -6848.0278 1459.7789 21659.328 -30400.565 290.51857 617.46049 1.0173888 0.1575 -0.133497 0.0667485
|
||||
1690000 -5519.679 1240.1554 -6759.8344 1372.6554 21847.523 -30401.094 297.38845 -401.52343 0.99153655 0.155 -0.131378 0.065689
|
||||
1695000 -5560.9528 1229.8902 -6790.843 1408.2004 21760.223 -30400.762 294.92687 100.67238 1.0033753 0.1525 -0.129259 0.0646295
|
||||
1700000 -5554.1929 1255.6687 -6809.8616 1428.6747 21710.122 -30400.905 301.10854 159.06223 0.99158358 0.15 -0.12714 0.06357
|
||||
1705000 -5542.8539 1230.6745 -6773.5285 1366.5362 21810.674 -30399.629 295.11494 -316.17067 0.99672752 0.1475 -0.125021 0.0625105
|
||||
1710000 -5592.0441 1235.1898 -6827.2339 1407.2236 21724.16 -30397.816 296.19769 -171.98585 1.0010712 0.145 -0.122902 0.061451
|
||||
1715000 -5456.289 1285.0566 -6741.3456 1366.6379 21844.445 -30394.859 308.15573 -103.28366 1.0059297 0.1425 -0.120783 0.0603915
|
||||
1720000 -5492.3095 1254.7872 -6747.0967 1374.291 21873.54 -30397.737 300.89714 -10.335506 1.0122212 0.14 -0.118664 0.059332
|
||||
1725000 -5518.9901 1240.2306 -6759.2207 1293.1765 21919.538 -30398.262 297.40649 -1112.3904 1.0060258 0.1375 -0.116545 0.0582725
|
||||
1730000 -5461.6627 1250.9471 -6712.6098 1312.9461 21924.032 -30396.911 299.97629 -905.20686 0.99780548 0.135 -0.114426 0.057213
|
||||
1735000 -5520.9229 1260.6697 -6781.5926 1351.3162 21851.369 -30398.186 302.30776 -380.34032 1.00967 0.1325 -0.112307 0.0561535
|
||||
1740000 -5587.9319 1198.4018 -6786.3336 1377.0754 21811.513 -30398.588 287.37595 21.848644 1.019459 0.13 -0.110188 0.055094
|
||||
1745000 -5548.2449 1238.1127 -6786.3576 1403.8402 21747.153 -30395.629 296.8986 135.03046 1.01201 0.1275 -0.108069 0.0540345
|
||||
1750000 -5526.8784 1242.7978 -6769.6761 1309.8228 21913.235 -30398.337 298.02209 -850.35833 1.0059241 0.125 -0.10595 0.052975
|
||||
1755000 -5508.0743 1308.7599 -6816.8341 1353.359 21760.125 -30400.191 313.83975 -749.9998 0.99685375 0.1225 -0.103831 0.0519155
|
||||
1760000 -5542.8446 1265.3408 -6808.1854 1391.2186 21776.776 -30396.482 303.42789 117.90427 1.0236881 0.12 -0.101712 0.050856
|
||||
1765000 -5526.6876 1268.5243 -6795.2119 1302.7664 21799.054 -30396.406 304.1913 -1161.5113 1.0216099 0.1175 -0.099593 0.0497965
|
||||
1770000 -5579.5803 1246.8977 -6826.478 1486.5854 21651.454 -30399.954 299.00526 880.22447 1.0109541 0.115 -0.097474 0.048737
|
||||
1775000 -5551.5053 1292.1271 -6843.6324 1405.0247 21688.07 -30398.863 309.85123 -251.03455 0.99873347 0.1125 -0.095355 0.0476775
|
||||
1780000 -5515.8126 1282.9801 -6798.7927 1395.0164 21747.704 -30395.937 307.65779 333.80114 1.0239628 0.11 -0.093236 0.046618
|
||||
1785000 -5510.7284 1208.8107 -6719.5391 1346.5399 21876.38 -30394.751 289.87201 -249.43776 1.0110945 0.1075 -0.091117 0.0455585
|
||||
1790000 -5518.3081 1260.6355 -6778.9436 1399.7684 21796.94 -30397.3 302.29957 82.30008 1.0094344 0.105 -0.088998 0.044499
|
||||
1795000 -5513.5389 1303.7533 -6817.2921 1421.97 21751.65 -30398.865 312.63917 500.03335 1.0096349 0.1025 -0.086879 0.0434395
|
||||
1800000 -5572.7653 1214.8677 -6787.6331 1383.7533 21813.337 -30398.789 291.32448 -172.24736 1.0106323 0.1 -0.08476 0.04238
|
||||
1805000 -5533.6069 1246.7853 -6780.3922 1412.9435 21800.334 -30394.707 298.97828 594.59696 1.0209456 0.0975 -0.082641 0.0413205
|
||||
1810000 -5567.1324 1275.7954 -6842.9277 1442.9318 21676.766 -30398.215 305.93489 453.89649 1.0132054 0.095 -0.080522 0.040261
|
||||
1815000 -5465.3294 1255.0662 -6720.3956 1341.0775 21912.58 -30394.54 300.96405 -302.59143 1.0016089 0.0925 -0.078403 0.0392015
|
||||
1820000 -5588.4657 1233.5824 -6822.0481 1393.0967 21740.859 -30396.671 295.81224 -147.72631 1.0070758 0.09 -0.076284 0.038142
|
||||
1825000 -5599.7235 1244.5645 -6844.288 1527.9294 21571.627 -30396.257 298.44576 1698.1117 1.0275341 0.0875 -0.074165 0.0370825
|
||||
1830000 -5472.5833 1264.0019 -6736.5852 1327.0089 21908.977 -30394.568 303.10682 -394.05428 1.0135733 0.085 -0.072046 0.036023
|
||||
1835000 -5559.5998 1243.4443 -6803.0442 1292.0778 21846.42 -30398.288 298.17713 -1254.4294 1.0141937 0.0825 -0.069927 0.0349635
|
||||
1840000 -5498.5276 1283.2205 -6781.7481 1416.3308 21752.285 -30399.697 307.71542 317.53074 1.003693 0.08 -0.067808 0.033904
|
||||
1845000 -5551.7395 1252.4882 -6804.2277 1374.7399 21772.215 -30396.489 300.34585 -263.50361 1.0114613 0.0775 -0.065689 0.0328445
|
||||
1850000 -5525.5278 1240.7565 -6766.2843 1361.6208 21839.689 -30397.722 297.53259 -186.31575 1.0187838 0.075 -0.06357 0.031785
|
||||
1855000 -5521.2867 1243.7856 -6765.0724 1347.4178 21874.625 -30396.108 298.25898 -284.75269 1.0228705 0.0725 -0.061451 0.0307255
|
||||
1860000 -5640.4121 1146.9485 -6787.3606 1396.2408 21749.618 -30394.203 275.03749 -187.09544 1.006743 0.07 -0.059332 0.029666
|
||||
1865000 -5525.2602 1260.9215 -6786.1817 1402.4348 21758.857 -30397.319 302.36813 -161.29785 0.99503244 0.0675 -0.057213 0.0286065
|
||||
1870000 -5623.139 1216.967 -6840.1059 1413.5807 21703.495 -30397.576 291.82788 76.112007 1.0246491 0.065 -0.055094 0.027547
|
||||
1875000 -5450.2615 1268.385 -6718.6465 1405.9759 21866.321 -30398.11 304.15789 307.93878 0.99773745 0.0625 -0.052975 0.0264875
|
||||
1880000 -5539.8922 1245.1416 -6785.0337 1409.1823 21774.294 -30395.574 298.58413 82.127006 1.0058947 0.06 -0.050856 0.025428
|
||||
1885000 -5514.3045 1240.5608 -6754.8653 1443.7995 21752.107 -30397.218 297.48566 611.17045 1.0085937 0.0575 -0.048737 0.0243685
|
||||
1890000 -5438.3073 1258.3645 -6696.6718 1361.8049 21892.331 -30397.348 301.75497 -267.35927 0.9953092 0.055 -0.046618 0.023309
|
||||
1895000 -5596.2731 1226.9718 -6823.2449 1402.9241 21732.185 -30395.165 294.22702 44.339776 1.0153331 0.0525 -0.044499 0.0222495
|
||||
1900000 -5497.1413 1266.3676 -6763.5089 1373.9826 21832.991 -30399.356 303.67411 -27.290874 1.0132323 0.05 -0.04238 0.02119
|
||||
1905000 -5517.4875 1236.6892 -6754.1767 1367.726 21857.698 -30393.874 296.55726 -499.76394 0.99284077 0.0475 -0.040261 0.0201305
|
||||
1910000 -5552.0873 1269.7208 -6821.8081 1378.8021 21718.781 -30396.478 304.4782 -369.12045 1.0171861 0.045 -0.038142 0.019071
|
||||
1915000 -5499.6451 1278.5051 -6778.1502 1430.6032 21725.761 -30396.795 306.58468 577.53122 1.01326 0.0425 -0.036023 0.0180115
|
||||
1920000 -5487.2658 1251.9078 -6739.1736 1381.7635 21779.483 -30396.642 300.20666 -47.157489 1.0090288 0.04 -0.033904 0.016952
|
||||
1925000 -5538.2174 1250.4348 -6788.6522 1378.1601 21776.002 -30397.01 299.85343 -635.20274 0.98963246 0.0375 -0.031785 0.0158925
|
||||
1930000 -5539.4427 1260.8629 -6800.3057 1358.8021 21770.968 -30400.271 302.3541 -702.50699 0.99578271 0.035 -0.029666 0.014833
|
||||
1935000 -5559.5408 1246.2889 -6805.8297 1426.6663 21737.226 -30396.429 298.85926 214.01347 1.0055051 0.0325 -0.027547 0.0137735
|
||||
1940000 -5527.5821 1225.3364 -6752.9184 1378.8724 21850.255 -30395.169 293.83485 14.506752 1.0028753 0.03 -0.025428 0.012714
|
||||
1945000 -5473.5551 1280.9318 -6754.4869 1425.106 21803.831 -30396.584 307.16659 506.19708 1.0032233 0.0275 -0.023309 0.0116545
|
||||
1950000 -5567.2517 1222.2431 -6789.4948 1305.8232 21889.919 -30396.867 293.09308 -1294.1142 0.99788741 0.025 -0.02119 0.010595
|
||||
1955000 -5484.5853 1260.6694 -6745.2547 1384.597 21831.404 -30392.929 302.30769 156.43697 1.0117059 0.0225 -0.019071 0.0095355
|
||||
1960000 -5620.4544 1193.7438 -6814.1983 1383.8209 21783.257 -30401.598 286.25899 -66.845911 1.0220849 0.02 -0.016952 0.008476
|
||||
1965000 -5545.5269 1233.4885 -6779.0154 1344.2005 21855.912 -30398.255 295.78973 -628.47314 1.0059777 0.0175 -0.014833 0.0074165
|
||||
1970000 -5513.9042 1266.1527 -6780.057 1392.318 21762.753 -30395.542 303.62259 75.831811 1.0061881 0.015 -0.012714 0.006357
|
||||
1975000 -5544.7648 1274.4083 -6819.1731 1391.4464 21746.624 -30396.103 305.60227 -75.461691 1.0034389 0.0125 -0.010595 0.0052975
|
||||
1980000 -5538.5817 1248.0952 -6786.6769 1364.256 21830.009 -30395.903 299.2924 -83.978588 1.0205031 0.01 -0.008476 0.004238
|
||||
1985000 -5595.8323 1230.885 -6826.7174 1357.6211 21780.506 -30393.427 295.16542 -709.11924 1.0035546 0.0075 -0.006357 0.0031785
|
||||
1990000 -5482.4794 1286.6658 -6769.1452 1336.3899 21858.921 -30393.729 308.54161 -827.89365 1.0005728 0.005 -0.004238 0.002119
|
||||
1995000 -5501.4886 1239.738 -6741.2266 1409.7478 21799.031 -30400.217 297.28836 653.89683 1.0202266 0.0025 -0.002119 0.0010595
|
||||
2000000 -5611.4713 1229.0661 -6840.5373 1478.3644 21615.338 -30394.928 294.72923 480.97836 1.00402 0 -0 0
|
||||
Loop time of 13776.2 on 12 procs for 2000000 steps with 1800 atoms
|
||||
|
||||
Performance: 12.543 ns/day, 1.913 hours/ns, 145.178 timesteps/s
|
||||
95.3% CPU use with 12 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 7579.8 | 8070.7 | 8564.2 | 287.6 | 58.58
|
||||
Bond | 24.942 | 25.514 | 26.056 | 6.9 | 0.19
|
||||
Kspace | 2484.3 | 2979.3 | 3459.7 | 467.2 | 21.63
|
||||
Neigh | 523.25 | 524.15 | 525.06 | 2.5 | 3.80
|
||||
Comm | 806.39 | 872.63 | 948.24 | 194.3 | 6.33
|
||||
Output | 0.033634 | 0.034536 | 0.042227 | 1.2 | 0.00
|
||||
Modify | 864.36 | 1044.2 | 1191.5 | 438.5 | 7.58
|
||||
Other | | 259.6 | | | 1.88
|
||||
|
||||
Nlocal: 150.000 ave 158 max 141 min
|
||||
Histogram: 1 0 0 2 2 3 2 1 0 1
|
||||
Nghost: 6106.00 ave 6170 max 6046 min
|
||||
Histogram: 2 1 1 1 0 1 2 2 1 1
|
||||
Neighs: 86710.6 ave 92374 max 78975 min
|
||||
Histogram: 1 0 0 3 0 3 1 0 2 2
|
||||
|
||||
Total # of neighbors = 1040527
|
||||
Ave neighs/atom = 578.07056
|
||||
Ave special neighs/atom = 2.0000000
|
||||
Neighbor list builds = 89189
|
||||
Dangerous builds = 0
|
||||
Total wall time: 4:00:09
|
||||
72
examples/USER/fep/SPCEhyd/fep10/in-fep10-lj.lmp
Normal file
72
examples/USER/fep/SPCEhyd/fep10/in-fep10-lj.lmp
Normal file
@ -0,0 +1,72 @@
|
||||
# created by fftool
|
||||
|
||||
units real
|
||||
boundary p p p
|
||||
|
||||
atom_style full
|
||||
bond_style harmonic
|
||||
angle_style harmonic
|
||||
|
||||
special_bonds lj/coul 0.0 0.0 0.5
|
||||
|
||||
# remove hybrid if not necessary
|
||||
pair_style hybrid lj/cut/coul/long 12.0 12.0 lj/cut/soft 2 0.5 12.0
|
||||
pair_modify tail no
|
||||
kspace_style pppm 1.0e-5
|
||||
|
||||
read_data data.lmp
|
||||
|
||||
pair_coeff 1 1 lj/cut/soft 0.000000 1.000000 1.0 # Hwh Hwh
|
||||
pair_coeff 1 2 lj/cut/soft 0.000000 1.000000 1.0 # Hwh Owh
|
||||
pair_coeff 1 3 lj/cut/soft 0.000000 1.000000 1.0 # Hwh Hw
|
||||
pair_coeff 1 4 lj/cut/soft 0.000000 1.000000 1.0 # Hwh Ow
|
||||
pair_coeff 2 2 lj/cut/soft 0.155425 3.165500 1.0 # Owh Owh
|
||||
pair_coeff 2 3 lj/cut/soft 0.000000 1.000000 1.0 # Owh Hw
|
||||
pair_coeff 2 4 lj/cut/soft 0.155425 3.165500 1.0 # Owh Ow
|
||||
pair_coeff 3 3 lj/cut/coul/long 0.000000 0.000000 # Hw Hw
|
||||
pair_coeff 3 4 lj/cut/coul/long 0.000000 0.000000 # Hw Ow
|
||||
pair_coeff 4 4 lj/cut/coul/long 0.155425 3.165500 # Ow Ow
|
||||
|
||||
# minimize 1.0e-4 1.0e-6 100 1000
|
||||
# reset_timestep 0
|
||||
|
||||
fix SHAKE all shake 0.0001 20 0 b 1
|
||||
|
||||
neighbor 2.0 bin
|
||||
# neigh_modify delay 0 every 1 check yes
|
||||
|
||||
timestep 1.0
|
||||
|
||||
variable TK equal 300.0
|
||||
variable PBAR equal 1.0
|
||||
|
||||
velocity all create ${TK} 12345
|
||||
|
||||
fix TPSTAT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 1000
|
||||
|
||||
thermo_style custom step cpu etotal ke pe evdwl ecoul elong temp press vol density
|
||||
thermo 5000
|
||||
|
||||
set type 1*2 charge 0.0
|
||||
|
||||
run 100000
|
||||
|
||||
reset_timestep 0
|
||||
|
||||
variable lambda equal ramp(1.0,0.0)
|
||||
|
||||
fix ADAPT all adapt/fep 100000 &
|
||||
pair lj/cut/soft lambda 1*2 3*4 v_lambda &
|
||||
after yes
|
||||
|
||||
thermo_style custom step etotal ke pe evdwl ecoul elong temp press density v_lambda
|
||||
|
||||
variable dlambda equal -0.05
|
||||
|
||||
compute FEP all fep ${TK} &
|
||||
pair lj/cut/soft lambda 1*2 3*4 v_dlambda &
|
||||
volume yes
|
||||
|
||||
fix FEP all ave/time 20 4000 100000 c_FEP[*] file fep10-lj.fep
|
||||
|
||||
run 2000000
|
||||
76
examples/USER/fep/SPCEhyd/fep10/in-fep10-q.lmp
Normal file
76
examples/USER/fep/SPCEhyd/fep10/in-fep10-q.lmp
Normal file
@ -0,0 +1,76 @@
|
||||
# created by fftool
|
||||
|
||||
units real
|
||||
boundary p p p
|
||||
|
||||
atom_style full
|
||||
bond_style harmonic
|
||||
angle_style harmonic
|
||||
|
||||
special_bonds lj/coul 0.0 0.0 0.5
|
||||
|
||||
# remove hybrid if not necessary
|
||||
pair_style lj/cut/coul/long 12.0 12.0
|
||||
pair_modify tail no
|
||||
kspace_style pppm 1.0e-5
|
||||
|
||||
read_data data.lmp
|
||||
|
||||
pair_coeff 1 1 0.000000 1.000000 # Hwh Hwh
|
||||
pair_coeff 1 2 0.000000 1.000000 # Hwh Owh
|
||||
pair_coeff 1 3 0.000000 1.000000 # Hwh Hw
|
||||
pair_coeff 1 4 0.000000 1.000000 # Hwh Ow
|
||||
pair_coeff 2 2 0.155425 3.165500 # Owh Owh
|
||||
pair_coeff 2 3 0.000000 1.000000 # Owh Hw
|
||||
pair_coeff 2 4 0.155425 3.165500 # Owh Ow
|
||||
pair_coeff 3 3 0.000000 1.000000 # Hw Hw
|
||||
pair_coeff 3 4 0.000000 1.000000 # Hw Ow
|
||||
pair_coeff 4 4 0.155425 3.165500 # Ow Ow
|
||||
|
||||
# minimize 1.0e-4 1.0e-6 100 1000
|
||||
# reset_timestep 0
|
||||
|
||||
fix SHAKE all shake 0.0001 20 0 b 1
|
||||
|
||||
neighbor 2.0 bin
|
||||
# neigh_modify delay 0 every 1 check yes
|
||||
|
||||
timestep 1.0
|
||||
|
||||
variable TK equal 300.0
|
||||
variable PBAR equal 1.0
|
||||
|
||||
velocity all create ${TK} 12345
|
||||
|
||||
fix TPSTAT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 1000
|
||||
|
||||
thermo_style custom step cpu etotal ke pe evdwl ecoul elong temp press vol density
|
||||
thermo 5000
|
||||
|
||||
run 100000
|
||||
|
||||
reset_timestep 0
|
||||
|
||||
variable lambda equal ramp(1.0,0.0)
|
||||
variable qH equal 0.4238*v_lambda
|
||||
variable qO equal -0.8476*v_lambda
|
||||
|
||||
fix ADAPT all adapt/fep 100000 &
|
||||
atom charge 1 v_qH &
|
||||
atom charge 2 v_qO &
|
||||
after yes
|
||||
|
||||
thermo_style custom step etotal ke pe evdwl ecoul elong temp press density v_lambda v_qO v_qH
|
||||
|
||||
variable dlambda equal -0.05
|
||||
variable dqH equal 0.4238*v_dlambda
|
||||
variable dqO equal -0.8476*v_dlambda
|
||||
|
||||
compute FEP all fep ${TK} &
|
||||
atom charge 1 v_dqH &
|
||||
atom charge 2 v_dqO &
|
||||
volume yes
|
||||
|
||||
fix FEP all ave/time 20 4000 100000 c_FEP[*] file fep10-q.fep
|
||||
|
||||
run 2000000
|
||||
3635
examples/USER/fep/SPCEhyd/mols/data.lmp
Normal file
3635
examples/USER/fep/SPCEhyd/mols/data.lmp
Normal file
File diff suppressed because it is too large
Load Diff
14
examples/USER/fep/SPCEhyd/mols/spce.ff
Normal file
14
examples/USER/fep/SPCEhyd/mols/spce.ff
Normal file
@ -0,0 +1,14 @@
|
||||
# SPC/E water (kJ/mol, A, deg)
|
||||
|
||||
ATOMS
|
||||
# type m/uma q/e pot pars
|
||||
Ow Ow 15.999 -0.8476 lj 3.1655 0.6503
|
||||
Hw Hw 1.008 0.4238 lj 0.0000 0.0000
|
||||
|
||||
BONDS
|
||||
# i j pot re/A ka/kJmol-1
|
||||
Ow Hw cons 1.000 4331.53
|
||||
|
||||
ANGLES
|
||||
# i j k pot th/deg ka/kjmol-1
|
||||
Hw Ow Hw harm 109.47 317.57
|
||||
7
examples/USER/fep/SPCEhyd/mols/spce.zmat
Normal file
7
examples/USER/fep/SPCEhyd/mols/spce.zmat
Normal file
@ -0,0 +1,7 @@
|
||||
SPCE
|
||||
|
||||
Hw
|
||||
Ow 1 1.000
|
||||
Hw 2 1.000 1 109.47
|
||||
|
||||
spce.ff
|
||||
14
examples/USER/fep/SPCEhyd/mols/spce_h.ff
Normal file
14
examples/USER/fep/SPCEhyd/mols/spce_h.ff
Normal file
@ -0,0 +1,14 @@
|
||||
# SPC/E water (kJ/mol, A, deg)
|
||||
|
||||
ATOMS
|
||||
# type m/uma q/e pot pars
|
||||
Owh Ow 15.999 -0.8476 lj 3.1655 0.6503
|
||||
Hwh Hw 1.008 0.4238 lj 0.0000 0.0000
|
||||
|
||||
BONDS
|
||||
# i j pot re/A ka/kJmol-1
|
||||
Ow Hw cons 1.000 4331.53
|
||||
|
||||
ANGLES
|
||||
# i j k pot th/deg ka/kjmol-1
|
||||
Hw Ow Hw harm 109.47 317.57
|
||||
7
examples/USER/fep/SPCEhyd/mols/spce_h.zmat
Normal file
7
examples/USER/fep/SPCEhyd/mols/spce_h.zmat
Normal file
@ -0,0 +1,7 @@
|
||||
SPCE
|
||||
|
||||
Hwh
|
||||
Owh 1 1.000
|
||||
Hwh 2 1.000 1 109.47
|
||||
|
||||
spce_h.ff
|
||||
Reference in New Issue
Block a user