703 lines
78 KiB
Plaintext
703 lines
78 KiB
Plaintext
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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# created by fftool
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print "Methane in TIP4P water"
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Methane in TIP4P water
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units real
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boundary p p p
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atom_style full
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bond_style harmonic
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angle_style harmonic
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special_bonds lj/coul 0.0 0.0 0.5
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read_data data.lmp
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Reading data file ...
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orthogonal box = (-13.443762 -13.443762 -13.443762) to (13.443762 13.443762 13.443762)
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2 by 2 by 3 MPI processor grid
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reading atoms ...
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1085 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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6 = max angles/atom
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reading bonds ...
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724 bonds
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reading angles ...
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366 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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4 = max # of 1-2 neighbors
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3 = max # of 1-3 neighbors
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3 = max # of 1-4 neighbors
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4 = max # of special neighbors
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special bonds CPU = 0.001 seconds
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read_data CPU = 0.015 seconds
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pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/tip4p/long/soft 3 4 2 2 0.125 1 0.5 10.0 10.0 10.0
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pair_modify tail no
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kspace_style pppm/tip4p 1.0e-4
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pair_coeff 1 1 lj/cut/coul/long 0.0660 3.5000 # C4H C4H
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pair_coeff 1 2 lj/cut/coul/long 0.0445 2.9580 # C4H H
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pair_coeff 2 2 lj/cut/coul/long 0.0300 2.5000 # H H
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pair_coeff 3 3 lj/cut/tip4p/long/soft 0.1628 3.1644 1.0 # Ow Ow
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pair_coeff 3 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # Ow Hw
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pair_coeff 4 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # Hw Hw
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pair_coeff 1 3 lj/cut/tip4p/long/soft 0.1036 3.3279 0.0 # C4H Ow
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pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 0.0 # C4H Hw
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pair_coeff 2 3 lj/cut/tip4p/long/soft 0.0699 2.8126 0.0 # H Ow
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pair_coeff 2 4 lj/cut/tip4p/long/soft 0.0000 1.0000 0.0 # H Hw
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variable TK equal 300.0
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variable PBAR equal 1.0
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fix SHAKE all shake 0.0001 20 0 b 2 a 2
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0 = # of size 2 clusters
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0 = # of size 3 clusters
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0 = # of size 4 clusters
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360 = # of frozen angles
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find clusters CPU = 0.001 seconds
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neighbor 2.0 bin
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timestep 1.0
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velocity all create ${TK} 12345
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velocity all create 300 12345
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thermo_style custom step etotal ke pe evdwl ecoul elong temp press density
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thermo 5000
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fix TPSTAT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 1000
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fix TPSTAT all npt temp 300 ${TK} 100 iso ${PBAR} ${PBAR} 1000
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fix TPSTAT all npt temp 300 300 100 iso ${PBAR} ${PBAR} 1000
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fix TPSTAT all npt temp 300 300 100 iso 1 ${PBAR} 1000
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fix TPSTAT all npt temp 300 300 100 iso 1 1 1000
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set type 1*2 charge 0.0
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Setting atom values ...
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5 settings made for charge
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run 100000
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PPPM initialization ...
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extracting TIP4P info from pair style
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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) = 0.27021504
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grid = 15 15 15
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stencil order = 5
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estimated absolute RMS force accuracy = 0.025869595
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estimated relative force accuracy = 7.7905518e-05
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using double precision FFTW3
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3d grid and FFT values/proc = 2352 450
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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 = 12.25
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ghost atom cutoff = 12.25
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binsize = 6.125, 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/tip4p/long/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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Per MPI rank memory allocation (min/avg/max) = 10.87 | 10.88 | 10.90 Mbytes
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Step TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Density
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0 548.49163 647.43194 -98.940309 -203.16773 29916.943 -29812.884 300 792.60653 0.55642578
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5000 -3289.6503 661.8139 -3951.4642 745.98638 25311.37 -30009.296 306.66415 59.150479 0.99224242
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10000 -3264.0347 685.09114 -3949.1258 773.73595 25289.123 -30012.539 317.45011 777.39342 0.98636787
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15000 -3251.5551 648.11398 -3899.6691 671.398 25441.786 -30013.334 300.31603 -413.14206 1.016661
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20000 -3252.4 689.36359 -3941.7636 737.7343 25333.597 -30013.526 319.42983 -21.174789 0.97535351
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25000 -3338.3947 615.37903 -3953.7737 787.76879 25271.858 -30013.71 285.14767 1017.286 0.99756551
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30000 -3284.3985 677.49887 -3961.8974 762.04248 25284.899 -30009.413 313.93209 244.39314 0.97967112
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35000 -3261.5411 666.45457 -3927.9957 733.96743 25351.027 -30013.599 308.8145 -110.12637 0.96937976
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40000 -3234.8532 623.53317 -3858.3863 713.89789 25437.451 -30010.345 288.92605 8.4228945 0.97303537
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45000 -3355.6584 635.78023 -3991.4386 847.07484 25173.275 -30012.205 294.60096 1998.0377 1.0016853
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50000 -3289.0168 631.74466 -3920.7614 746.01676 25347.251 -30014.586 292.731 72.499979 0.98411892
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55000 -3317.0357 623.56712 -3940.6028 761.336 25307.662 -30010.219 288.94178 631.58596 0.99041384
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60000 -3235.6514 670.35907 -3906.0105 763.2789 25342.581 -30012.557 310.62372 485.74187 0.96692138
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65000 -3289.6272 631.91655 -3921.5438 726.6807 25361.327 -30009.98 292.81065 -39.822331 0.98670912
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70000 -3356.7387 634.65207 -3991.3908 759.18886 25260.804 -30011.846 294.0782 -279.67723 0.96104105
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75000 -3339.1035 646.63311 -3985.7366 740.57966 25283.92 -30010.741 299.62985 -663.63274 0.97015795
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80000 -3315.2349 629.58698 -3944.8219 703.81392 25361.66 -30010.869 291.7312 -274.07447 1.0083118
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85000 -3287.7679 646.81739 -3934.5853 715.97889 25360.677 -30011.833 299.71524 -446.21411 0.99175345
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90000 -3328.6167 643.38471 -3972.0014 799.56485 25239.915 -30011.926 298.12464 1554.6031 1.0204346
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95000 -3309.6011 644.25764 -3953.8587 772.13317 25285.772 -30012.282 298.52913 714.97326 0.99859772
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100000 -3234.6909 663.02311 -3897.714 742.089 25372.74 -30012.966 307.22446 626.49142 0.98804377
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Loop time of 668.747 on 12 procs for 100000 steps with 1085 atoms
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Performance: 12.920 ns/day, 1.858 hours/ns, 149.533 timesteps/s
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96.8% 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 | 406.74 | 439.26 | 465.65 | 70.5 | 65.68
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Bond | 0.087756 | 0.10996 | 0.13947 | 5.4 | 0.02
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Kspace | 118.68 | 145.09 | 177.35 | 122.1 | 21.70
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Neigh | 10.16 | 10.19 | 10.211 | 0.5 | 1.52
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Comm | 27.812 | 30.7 | 32.07 | 27.5 | 4.59
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Output | 0.0012463 | 0.0012851 | 0.0016544 | 0.3 | 0.00
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Modify | 31.302 | 34.865 | 42.23 | 71.4 | 5.21
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Other | | 8.521 | | | 1.27
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Nlocal: 90.4167 ave 99 max 79 min
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Histogram: 1 1 0 0 2 2 1 1 3 1
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Nghost: 3895.83 ave 3960 max 3844 min
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Histogram: 2 3 0 1 0 1 1 2 1 1
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Neighs: 0.833333 ave 6 max 0 min
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Histogram: 10 0 0 0 0 0 1 0 0 1
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Total # of neighbors = 10
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Ave neighs/atom = 0.0092165899
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Ave special neighs/atom = 2.0092166
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Neighbor list builds = 4076
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Dangerous builds = 1
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reset_timestep 0
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variable lambda equal ramp(0.0,1.0)
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variable q1 equal -0.24*v_lambda
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variable q2 equal 0.06*v_lambda
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fix ADAPT all adapt/fep 100000 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_lambda atom charge 1 v_q1 atom charge 2 v_q2 after yes
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thermo_style custom step etotal ke pe evdwl ecoul elong temp press density v_lambda v_q1 v_q2
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variable dlambda equal 0.05
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variable dq1 equal -0.24*v_dlambda
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variable dq2 equal 0.06*v_dlambda
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compute FEP all fep ${TK} pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 volume yes
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compute FEP all fep 300 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 volume yes
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fix FEP all ave/time 20 4000 100000 c_FEP[*] file fep01.fep
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dump TRAJ all custom 20000 dump.lammpstrj id mol type element xu yu zu
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dump_modify TRAJ element C H O H
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run 2000000
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PPPM initialization ...
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extracting TIP4P info from pair style
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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) = 0.28574247
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grid = 15 15 15
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stencil order = 5
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estimated absolute RMS force accuracy = 0.014533761
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estimated relative force accuracy = 4.3767988e-05
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using double precision FFTW3
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3d grid and FFT values/proc = 2352 450
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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/tip4p/long/soft lambda 1-2 3-4
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1-1 charge
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2-2 charge
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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 = 12.25
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ghost atom cutoff = 12.25
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binsize = 6.125, 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/tip4p/long/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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Per MPI rank memory allocation (min/avg/max) = 12.16 | 12.17 | 12.18 Mbytes
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Step TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Density v_lambda v_q1 v_q2
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0 -3234.7709 663.02311 -3897.794 742.089 27095.239 -31735.545 307.22446 699.17165 0.98804377 0 -0 0
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5000 -3289.0224 631.33682 -3920.3592 731.99995 27081.876 -31734.814 292.54202 -179.44137 0.99284002 0.0025 -0.0006 0.00015
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10000 -3299.1847 676.16148 -3975.3462 708.59345 27050.107 -31734.496 313.31238 -518.83651 0.99067088 0.005 -0.0012 0.0003
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15000 -3302.2326 642.06473 -3944.2973 725.78424 27062.847 -31733.405 297.513 -508.19421 0.98063265 0.0075 -0.0018 0.00045
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20000 -3296.4091 644.34799 -3940.7571 742.59645 27053.208 -31737.038 298.57099 116.68509 0.99271503 0.01 -0.0024 0.0006
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25000 -3329.7456 639.23547 -3968.9811 783.76339 26982.097 -31735.383 296.20201 496.16152 0.97684075 0.0125 -0.003 0.00075
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30000 -3290.8879 622.28019 -3913.1681 761.24177 27062.793 -31737.656 288.34545 1324.9373 1.020133 0.015 -0.0036 0.0009
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35000 -3258.8976 654.70358 -3913.6012 720.26437 27101.834 -31736.017 303.36945 -12.98411 0.98568197 0.0175 -0.0042 0.00105
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40000 -3316.6813 661.50653 -3978.1879 744.40073 27012.054 -31735.136 306.52173 -328.49176 0.98122496 0.02 -0.0048 0.0012
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45000 -3328.8398 626.57382 -3955.4137 767.73554 27012.692 -31736.292 290.33499 216.96405 0.98739876 0.0225 -0.0054 0.00135
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50000 -3340.9891 657.35839 -3998.3475 830.88061 26901.969 -31731.639 304.59961 1277.8313 0.9894139 0.025 -0.006 0.0015
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55000 -3286.6334 664.03418 -3950.6675 693.37215 27091.208 -31735.635 307.69297 -1169.7207 0.97446921 0.0275 -0.0066 0.00165
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60000 -3284.1129 649.62828 -3933.7411 742.27197 27058.071 -31734.367 301.01772 217.61495 0.99138135 0.03 -0.0072 0.0018
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65000 -3278.0768 656.07593 -3934.1527 802.64294 26995.676 -31733.004 304.00536 1438.6113 0.99167193 0.0325 -0.0078 0.00195
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70000 -3257.071 646.97756 -3904.0486 784.2684 27041.692 -31730.549 299.78945 1105.7892 0.97904694 0.035 -0.0084 0.0021
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75000 -3302.3867 616.53809 -3918.9247 724.15443 27092.319 -31735.774 285.68474 -257.61941 0.98545045 0.0375 -0.009 0.00225
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80000 -3273.1943 666.82395 -3940.0182 710.93871 27084.085 -31735.513 308.98566 -793.05223 0.97840301 0.04 -0.0096 0.0024
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85000 -3265.5621 673.58344 -3939.1455 718.18264 27076.343 -31734.09 312.1178 -266.75978 0.99570803 0.0425 -0.0102 0.00255
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90000 -3290.206 653.64139 -3943.8474 639.00442 27149.273 -31732.703 302.87727 -2090.0779 0.98198222 0.045 -0.0108 0.0027
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95000 -3331.8751 640.75522 -3972.6303 741.43112 27017.822 -31732.42 296.90621 -273.00408 0.98683047 0.0475 -0.0114 0.00285
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100000 -3296.8724 646.00751 -3942.8799 692.35792 27098.667 -31734.399 299.33996 -1122.9346 0.96037747 0.05 -0.012 0.003
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105000 -3323.043 660.68623 -3983.7293 725.81149 27024.038 -31733.834 306.14163 -478.30302 1.0026308 0.0525 -0.0126 0.00315
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110000 -3293.647 644.60735 -3938.2544 773.7496 27021.39 -31733.875 298.69117 434.89378 0.96738408 0.055 -0.0132 0.0033
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115000 -3318.6094 617.95787 -3936.5672 711.01122 27087.703 -31735.935 286.34262 -586.06437 0.9963844 0.0575 -0.0138 0.00345
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120000 -3318.7136 619.55912 -3938.2728 711.36644 27085.947 -31736.008 287.08459 -174.13483 1.0014176 0.06 -0.0144 0.0036
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125000 -3311.5169 619.86219 -3931.3791 740.06281 27062.525 -31734.232 287.22503 95.093205 0.98984372 0.0625 -0.015 0.00375
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130000 -3257.5389 660.71935 -3918.2582 743.22185 27073.512 -31735.593 306.15698 691.41882 1.0024 0.065 -0.0156 0.0039
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135000 -3234.1888 663.45494 -3897.6437 703.73158 27132.827 -31734.715 307.42456 -485.33417 0.96446007 0.0675 -0.0162 0.00405
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140000 -3328.5262 611.78779 -3940.314 758.21124 27032.974 -31731.986 283.4836 291.77762 0.99457944 0.07 -0.0168 0.0042
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145000 -3324.8731 622.90615 -3947.7792 753.6117 27033.123 -31735.186 288.6355 343.24728 1.0157261 0.0725 -0.0174 0.00435
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150000 -3326.137 623.51882 -3949.6559 781.40757 27001.12 -31732.581 288.9194 379.64232 0.97830823 0.075 -0.018 0.0045
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155000 -3267.7496 642.82809 -3910.5777 711.45054 27113.985 -31736.481 297.86672 -292.80529 0.99361431 0.0775 -0.0186 0.00465
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160000 -3299.5989 662.74649 -3962.3454 712.8089 27056.164 -31731.87 307.09629 -496.04777 0.99183864 0.08 -0.0192 0.0048
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165000 -3329.291 646.32489 -3975.6159 801.98506 26958.482 -31736.573 299.48702 997.42028 0.98284724 0.0825 -0.0198 0.00495
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170000 -3318.536 653.82172 -3972.3577 786.6347 26975.18 -31734.52 302.96083 1334.3627 1.0236211 0.085 -0.0204 0.0051
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175000 -3325.4627 619.69669 -3945.1594 690.02714 27098.09 -31733.687 287.14834 -919.83628 0.99453856 0.0875 -0.021 0.00525
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180000 -3300.3031 636.65018 -3936.9533 745.64489 27054.483 -31737.57 295.00406 219.06021 0.99348984 0.09 -0.0216 0.0054
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185000 -3203.2521 676.13783 -3879.3899 745.60713 27109.132 -31734.768 313.30143 414.18855 0.9633435 0.0925 -0.0222 0.00555
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190000 -3277.3235 646.22256 -3923.546 751.99067 27057.559 -31733.602 299.43961 413.00249 0.98434955 0.095 -0.0228 0.0057
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195000 -3346.2223 647.85098 -3994.0733 767.89014 26969.502 -31731.781 300.19417 -28.507593 0.96832487 0.0975 -0.0234 0.00585
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200000 -3300.1935 646.69629 -3946.8898 701.64088 27083.477 -31732.446 299.65912 -707.03161 0.99055336 0.1 -0.024 0.006
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205000 -3290.9787 648.02246 -3939.0011 640.17442 27153.624 -31733.433 300.27363 -1956.9384 0.98696639 0.1025 -0.0246 0.00615
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210000 -3274.8996 636.56925 -3911.4689 749.14043 27072.195 -31733.439 294.96656 57.011756 0.97283184 0.105 -0.0252 0.0063
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215000 -3258.8914 649.62228 -3908.5137 730.52403 27095.576 -31734.9 301.01494 332.42518 1.0045487 0.1075 -0.0258 0.00645
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220000 -3281.2031 642.14025 -3923.3434 643.85812 27165.046 -31732.913 297.54799 -1558.401 0.99750231 0.11 -0.0264 0.0066
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830000 -3298.2806 651.36128 -3949.6419 738.91083 27045.443 -31734.522 301.82073 102.70433 0.99595376 0.415 -0.0996 0.0249
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835000 -3244.877 664.6117 -3909.4887 806.94206 27018.104 -31735.449 307.96057 1844.9027 0.98919396 0.4175 -0.1002 0.02505
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840000 -3333.5981 626.33284 -3959.9309 807.5922 26963.323 -31731.631 290.22333 1095.2922 0.98205411 0.42 -0.1008 0.0252
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850000 -3296.2639 635.38249 -3931.6464 716.29669 27088.044 -31737.563 294.41665 -594.17114 0.9719516 0.425 -0.102 0.0255
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860000 -3243.7813 680.71934 -3924.5007 717.36944 27092.523 -31735.122 315.42435 6.499324 0.98467816 0.43 -0.1032 0.0258
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865000 -3216.2527 663.8661 -3880.1188 713.37057 27140.731 -31736.052 307.61508 6.3406318 0.98714905 0.4325 -0.1038 0.02595
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870000 -3246.8963 671.09256 -3917.9888 712.64235 27101.764 -31733.965 310.9636 -355.01166 0.97894814 0.435 -0.1044 0.0261
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875000 -3342.2729 634.51723 -3976.7901 738.66403 27020.059 -31736.478 294.01572 -241.13606 0.98909408 0.4375 -0.105 0.02625
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880000 -3320.6975 624.22655 -3944.924 704.04214 27085.497 -31735.358 289.24734 -687.40563 0.97843661 0.44 -0.1056 0.0264
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885000 -3369.0194 629.17747 -3998.1969 760.78003 26975.544 -31735.732 291.54144 -120.71958 0.9807825 0.4425 -0.1062 0.02655
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890000 -3334.8423 644.04752 -3978.8898 797.93769 26958.777 -31736.915 298.43176 841.41291 0.98547169 0.445 -0.1068 0.0267
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895000 -3281.4663 649.43811 -3930.9045 769.63135 27034.493 -31736.533 300.9296 567.6305 0.99080696 0.4475 -0.1074 0.02685
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900000 -3355.801 635.83132 -3991.6323 796.04977 26945.552 -31735.324 294.62463 743.13172 0.99087876 0.45 -0.108 0.027
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905000 -3268.987 645.89258 -3914.8796 734.73559 27083.81 -31735.25 299.28671 -146.96053 0.97765773 0.4525 -0.1086 0.02715
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910000 -3292.1181 665.28476 -3957.4028 787.70079 26987.172 -31734.222 308.27244 717.40573 0.9824052 0.455 -0.1092 0.0273
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915000 -3354.059 658.39278 -4012.4518 745.73137 26977.55 -31736.791 305.07891 -567.53032 0.97445681 0.4575 -0.1098 0.02745
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920000 -3312.0314 659.34654 -3971.378 718.51377 27044.487 -31736.325 305.52086 -962.10901 0.96930897 0.46 -0.1104 0.0276
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925000 -3273.059 655.87195 -3928.9309 771.28502 27032.37 -31735.088 303.91084 877.99927 0.99821709 0.4625 -0.111 0.02775
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930000 -3320.4034 644.43677 -3964.8401 736.66825 27032.633 -31735.818 298.61213 222.00011 1.0065204 0.465 -0.1116 0.0279
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935000 -3250.1773 632.52732 -3882.7047 728.5367 27121.835 -31734.585 293.09366 261.90072 0.97592369 0.4675 -0.1122 0.02805
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940000 -3371.9476 631.27106 -4003.2187 822.82541 26910.941 -31737.825 292.51154 1062.6059 0.97594181 0.47 -0.1128 0.0282
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945000 -3322.6546 637.67544 -3960.3301 813.77927 26958.487 -31734.331 295.47914 1605.5854 0.99420856 0.4725 -0.1134 0.02835
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950000 -3302.4555 611.61404 -3914.0695 695.15795 27123.072 -31734.66 283.40309 -946.80307 0.96698024 0.475 -0.114 0.0285
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955000 -3340.8054 630.90161 -3971.707 794.77781 26966.358 -31734.128 292.34035 593.86909 0.97660171 0.4775 -0.1146 0.02865
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960000 -3303.9446 647.7142 -3951.6588 728.93827 27050.925 -31732.78 300.13079 -171.84089 0.99100793 0.48 -0.1152 0.0288
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965000 -3302.4807 644.18055 -3946.6612 771.25208 27016.31 -31735.974 298.4934 418.21639 0.97744781 0.4825 -0.1158 0.02895
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970000 -3309.7241 674.52304 -3984.2471 764.02012 26982.587 -31733.252 312.55318 107.1229 0.97910435 0.485 -0.1164 0.0291
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975000 -3323.4987 596.74911 -3920.2478 744.81998 27068.783 -31735.688 276.51514 49.722799 0.97359868 0.4875 -0.117 0.02925
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980000 -3349.9244 623.1606 -3973.085 747.65155 27009.993 -31732.282 288.75341 -308.881 0.9770491 0.49 -0.1176 0.0294
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985000 -3227.7008 663.57088 -3891.2717 709.81576 27132.91 -31736.602 307.47829 -22.614867 0.9827038 0.4925 -0.1182 0.02955
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990000 -3341.8308 657.30627 -3999.1371 808.04888 26927.675 -31736.64 304.57546 816.53662 0.97793033 0.495 -0.1188 0.0297
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995000 -3311.8937 658.1405 -3970.0342 732.99277 27026.944 -31732.777 304.96201 -418.0723 0.98619028 0.4975 -0.1194 0.02985
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1000000 -3265.4614 625.60333 -3891.0647 725.72699 27117.735 -31736.629 289.88529 -117.40806 0.97126718 0.5 -0.12 0.03
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1005000 -3268.974 637.82269 -3906.7967 712.67551 27112.852 -31735.534 295.54737 -319.3237 0.97539349 0.5025 -0.1206 0.03015
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1010000 -3288.8749 654.14567 -3943.0205 739.72145 27053.138 -31737.232 303.11094 -32.317404 0.99399309 0.505 -0.1212 0.0303
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1015000 -3366.3921 639.68295 -4006.0751 783.87571 26943.91 -31735.785 296.40935 212.01233 0.9775803 0.5075 -0.1218 0.03045
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1020000 -3281.9093 675.95892 -3957.8682 792.63405 26982.68 -31734.634 313.21852 1389.1008 1.0010073 0.51 -0.1224 0.0306
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1025000 -3367.7623 642.20596 -4009.9683 758.51141 26966.591 -31736.45 297.57844 -93.44919 1.000309 0.5125 -0.123 0.03075
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1030000 -3321.2726 648.98759 -3970.2602 748.91839 27015.514 -31736.076 300.72084 -43.391981 0.98955451 0.515 -0.1236 0.0309
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1035000 -3311.9977 639.34747 -3951.3451 743.13301 27041.775 -31737.729 296.2539 336.49262 1.0059325 0.5175 -0.1242 0.03105
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1040000 -3318.6038 648.2727 -3966.8765 719.30476 27047.586 -31734.776 300.38958 -126.69764 1.0156034 0.52 -0.1248 0.0312
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1045000 -3306.026 661.92121 -3967.9472 702.42768 27066.648 -31739.948 306.71388 -939.17494 0.98751627 0.5225 -0.1254 0.03135
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1050000 -3310.1757 675.25772 -3985.4334 780.58955 26970.116 -31738.705 312.89361 1184.9967 1.0138936 0.525 -0.126 0.0315
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1055000 -3269.1588 636.96756 -3906.1264 716.38832 27111.397 -31736.714 295.15113 238.69175 1.0064012 0.5275 -0.1266 0.03165
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1060000 -3343.9861 634.26978 -3978.2558 784.49765 26972.332 -31737.383 293.90106 851.32075 0.9975875 0.53 -0.1272 0.0318
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1065000 -3336.9138 656.7198 -3993.6336 727.95065 27011.383 -31736.09 304.3037 -582.38258 0.99121764 0.5325 -0.1278 0.03195
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1070000 -3370.7375 603.51331 -3974.2508 731.39711 27027.53 -31735.436 279.64946 -605.69851 0.98408269 0.535 -0.1284 0.0321
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1075000 -3380.8372 604.87274 -3985.7099 767.35024 26979.935 -31735.492 280.27938 201.20544 0.98379751 0.5375 -0.129 0.03225
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1080000 -3317.8057 651.49022 -3969.2959 777.10228 26986.358 -31734.934 301.88048 205.91209 0.97095708 0.54 -0.1296 0.0324
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1085000 -3366.1452 632.63554 -3998.7807 793.53215 26938.623 -31734.664 293.1438 451.34766 0.97476338 0.5425 -0.1302 0.03255
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1090000 -3295.5216 679.65923 -3975.1808 735.9747 27021.879 -31735.711 314.93313 -148.7063 0.98318381 0.545 -0.1308 0.0327
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1095000 -3316.1681 661.81821 -3977.9863 748.72749 27006.383 -31736.005 306.66615 -282.0429 0.99223732 0.5475 -0.1314 0.03285
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1100000 -3272.7222 656.69147 -3929.4137 770.59433 27036.175 -31737.408 304.29058 625.44872 0.97453904 0.55 -0.132 0.033
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1105000 -3270.2534 637.47261 -3907.726 749.41964 27073.532 -31733.694 295.38515 396.20223 0.98012951 0.5525 -0.1326 0.03315
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1110000 -3298.1673 656.63678 -3954.8041 731.01363 27044.531 -31732.989 304.26524 -14.341144 0.98241483 0.555 -0.1332 0.0333
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1115000 -3296.35 646.3195 -3942.6695 763.8558 27025.029 -31735.387 299.48453 320.59766 0.99444974 0.5575 -0.1338 0.03345
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1120000 -3336.2079 649.1594 -3985.3673 698.29701 27049.719 -31735.493 300.80045 -1480.7846 0.96885944 0.56 -0.1344 0.0336
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1125000 -3349.9264 625.90915 -3975.8356 759.06605 26998.725 -31737.652 290.027 506.77208 0.99776238 0.5625 -0.135 0.03375
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1130000 -3273.8573 707.6447 -3981.502 854.18369 26899.094 -31736.139 327.90073 1788.1197 0.96767678 0.565 -0.1356 0.0339
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1135000 -3318.5925 631.70824 -3950.3008 765.52325 27013.445 -31733.142 292.71412 -33.921026 0.96995692 0.5675 -0.1362 0.03405
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1140000 -3327.6795 633.7471 -3961.4266 795.06818 26976.565 -31736.987 293.65887 1287.0089 0.9995466 0.57 -0.1368 0.0342
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1145000 -3235.8051 680.08793 -3915.893 749.82946 27065.364 -31733.886 315.13178 567.57227 0.98342731 0.5725 -0.1374 0.03435
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1150000 -3240.6303 685.45622 -3926.0865 699.62335 27104.027 -31733.164 317.61928 -762.91904 0.97621094 0.575 -0.138 0.0345
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1155000 -3375.2869 633.10332 -4008.3902 793.39579 26932.978 -31737.257 293.36056 160.64141 0.97795013 0.5775 -0.1386 0.03465
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1160000 -3278.4543 649.97288 -3928.4272 733.54089 27069.919 -31733.881 301.17739 -453.95769 0.96423329 0.58 -0.1392 0.0348
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1165000 -3266.1193 662.401 -3928.5203 722.92042 27081.964 -31735.752 306.9362 -208.44541 0.98647846 0.5825 -0.1398 0.03495
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1170000 -3321.8084 679.49395 -4001.3024 746.50011 26988.896 -31738.18 314.85655 -34.384586 0.99303431 0.585 -0.1404 0.0351
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1175000 -3345.9845 625.86361 -3971.8481 724.30409 27037.37 -31735.339 290.0059 -639.19585 0.98259949 0.5875 -0.141 0.03525
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1180000 -3312.959 630.72093 -3943.6799 770.75049 27018.41 -31734.834 292.25663 469.85015 0.97899276 0.59 -0.1416 0.0354
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1185000 -3256.9201 643.98108 -3900.9012 757.45458 27071.512 -31732.063 298.40098 707.26881 0.97940303 0.5925 -0.1422 0.03555
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1190000 -3251.4217 692.79856 -3944.2202 780.13093 27011.319 -31738.54 321.02149 1068.5323 0.99141126 0.595 -0.1428 0.0357
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1195000 -3341.1614 627.40931 -3968.5707 744.48794 27021.533 -31737.404 290.72213 -277.90766 0.98034767 0.5975 -0.1434 0.03585
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1200000 -3365.618 627.88114 -3993.4992 785.28421 26953.038 -31733.679 290.94076 233.43529 0.9760899 0.6 -0.144 0.036
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1205000 -3343.4182 634.43186 -3977.85 774.19697 26980.671 -31734.821 293.97616 -144.05441 0.96095407 0.6025 -0.1446 0.03615
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1210000 -3251.9177 665.02604 -3916.9438 718.57848 27096.69 -31735.305 308.15256 -445.16777 0.96895151 0.605 -0.1452 0.0363
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1215000 -3262.0936 658.68267 -3920.7762 748.99181 27067.63 -31739.203 305.21324 72.898759 0.95767648 0.6075 -0.1458 0.03645
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1220000 -3286.8777 632.31142 -3919.1891 712.02523 27102.205 -31735.945 292.99361 -258.82112 0.99257487 0.61 -0.1464 0.0366
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1225000 -3310.0505 646.1477 -3956.1982 765.71504 27010.038 -31737.138 299.40492 620.32165 0.99078867 0.6125 -0.147 0.03675
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1230000 -3323.0454 660.99392 -3984.0393 730.36145 27016.831 -31735.059 306.2842 -283.28093 0.99468956 0.615 -0.1476 0.0369
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1235000 -3286.3341 673.00041 -3959.3345 750.20254 27026.395 -31738.335 311.84764 313.22553 0.99120834 0.6175 -0.1482 0.03705
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1240000 -3315.745 675.53396 -3991.279 764.05193 26980.971 -31738.056 313.02161 289.73572 0.99202269 0.62 -0.1488 0.0372
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1245000 -3228.9287 658.34644 -3887.2752 752.60708 27089.951 -31732.529 305.05744 508.24443 0.98843119 0.6225 -0.1494 0.03735
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1250000 -3275.0399 662.26352 -3937.3034 788.88389 27006.457 -31734.713 306.8725 854.46495 0.97988385 0.625 -0.15 0.0375
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1255000 -3344.2013 627.13384 -3971.3352 769.80491 26995.859 -31738.935 290.59449 566.32213 1.003798 0.6275 -0.1506 0.03765
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1260000 -3294.2104 665.559 -3959.7694 723.91938 27051.084 -31737.705 308.39952 -510.61933 0.96729909 0.63 -0.1512 0.0378
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1265000 -3385.4362 647.85424 -4033.2904 762.24776 26942.482 -31738.954 300.19568 -357.62659 0.97764362 0.6325 -0.1518 0.03795
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1270000 -3293.1287 634.96198 -3928.0907 714.22912 27093.278 -31738.462 294.2218 -605.95343 0.97703495 0.635 -0.1524 0.0381
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1275000 -3292.821 642.41708 -3935.2381 727.83326 27070.72 -31736.317 297.67627 -626.62547 0.95948366 0.6375 -0.153 0.03825
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1280000 -3347.5894 587.71884 -3935.3082 698.7441 27099.858 -31737.043 272.33079 -733.92905 1.0019674 0.64 -0.1536 0.0384
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1285000 -3332.0692 643.55034 -3975.6195 740.05126 27021.116 -31737.629 298.20139 435.17685 1.0219689 0.6425 -0.1542 0.03855
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1290000 -3323.031 672.19469 -3995.2257 798.54873 26942.229 -31737.034 311.47429 1152.3904 0.99623338 0.645 -0.1548 0.0387
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1295000 -3254.2312 632.91445 -3887.1457 702.82081 27142.091 -31734.71 293.27304 -599.13484 0.95667664 0.6475 -0.1554 0.03885
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1300000 -3343.7865 654.24735 -3998.0339 781.12694 26958.356 -31738.91 303.15805 9.3266175 0.971225 0.65 -0.156 0.039
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1305000 -3299.8312 631.75322 -3931.5844 802.61333 27000.981 -31736.944 292.73496 1227.2282 0.98560574 0.6525 -0.1566 0.03915
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1310000 -3273.367 639.55106 -3912.9181 750.18784 27071.108 -31735.3 296.34824 555.84454 0.97240951 0.655 -0.1572 0.0393
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1315000 -3312.4227 658.2269 -3970.6496 747.98686 27016.229 -31736.045 305.00205 -70.986752 0.97768554 0.6575 -0.1578 0.03945
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1320000 -3373.3281 641.43736 -4014.7655 797.7819 26922.704 -31736.556 297.22229 489.56574 0.98637061 0.66 -0.1584 0.0396
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1325000 -3321.3991 645.29061 -3966.6897 763.34338 27004.722 -31736.719 299.00777 838.43855 1.0060815 0.6625 -0.159 0.03975
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1330000 -3306.8809 646.90922 -3953.7901 812.92606 26966.737 -31734.822 299.75779 1678.9493 0.99575993 0.665 -0.1596 0.0399
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1335000 -3248.8809 627.83992 -3876.7209 705.92332 27153.223 -31737.306 290.92166 -401.10913 0.96579743 0.6675 -0.1602 0.04005
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1340000 -3306.8399 625.47026 -3932.3102 765.67946 27036.504 -31735.323 289.82363 427.45855 0.98915875 0.67 -0.1608 0.0402
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1345000 -3304.6589 626.79872 -3931.4576 716.14819 27088.342 -31736.857 290.4392 -221.0126 0.99294048 0.6725 -0.1614 0.04035
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1350000 -3282.1522 663.37114 -3945.5233 697.65361 27091.53 -31736.543 307.38573 -977.81982 0.97631112 0.675 -0.162 0.0405
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1355000 -3319.5169 618.94636 -3938.4633 754.54304 27042.762 -31737.391 286.80066 386.43971 1.0008405 0.6775 -0.1626 0.04065
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|
1360000 -3235.0107 661.20488 -3896.2156 723.0441 27112.926 -31734.414 306.38196 507.80317 0.99080867 0.68 -0.1632 0.0408
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1365000 -3385.0433 625.4145 -4010.4578 792.82464 26930.362 -31735.277 289.7978 490.00448 0.98767531 0.6825 -0.1638 0.04095
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1370000 -3279.349 643.93945 -3923.2884 683.34331 27122.064 -31730.498 298.38168 -971.76678 0.97330812 0.685 -0.1644 0.0411
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1375000 -3293.3592 632.53068 -3925.8899 746.30801 27059.429 -31735.108 293.09521 225.44227 0.97887101 0.6875 -0.165 0.04125
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1380000 -3309.3485 634.65299 -3944.0015 742.20373 27046.193 -31734.88 294.07863 -423.57927 0.96582657 0.69 -0.1656 0.0414
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|
1385000 -3310.7173 636.54145 -3947.2587 812.78501 26972.977 -31735.593 294.95368 732.6965 0.95854736 0.6925 -0.1662 0.04155
|
|
1390000 -3295.8857 637.74063 -3933.6264 819.91821 26979.732 -31735.979 295.50935 1441.4157 0.97977769 0.695 -0.1668 0.0417
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|
1395000 -3264.2635 661.15248 -3925.4159 840.87204 26968.169 -31736.423 306.35767 2469.3796 1.0033639 0.6975 -0.1674 0.04185
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|
1400000 -3272.0694 625.12341 -3897.1929 694.02991 27142.952 -31737.285 289.66291 -300.78542 0.97934269 0.7 -0.168 0.042
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|
1405000 -3307.914 654.91078 -3962.8247 709.1048 27067.765 -31740.874 303.46546 -772.66428 0.97592979 0.7025 -0.1686 0.04215
|
|
1410000 -3248.1669 683.90026 -3932.0671 728.43293 27076.165 -31738.118 316.89829 241.36333 0.99372405 0.705 -0.1692 0.0423
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|
1415000 -3332.842 649.37226 -3982.2143 794.6959 26958.605 -31738.276 300.89908 992.87719 0.98423227 0.7075 -0.1698 0.04245
|
|
1420000 -3270.9297 690.86606 -3961.7957 785.5791 26988.973 -31737.835 320.12603 1322.2668 1.0032143 0.71 -0.1704 0.0426
|
|
1425000 -3279.5742 678.44745 -3958.0216 746.36172 27031.439 -31737.846 314.37163 332.63034 1.0007739 0.7125 -0.171 0.04275
|
|
1430000 -3284.6103 671.81336 -3956.4237 700.00075 27078.439 -31738.159 311.2976 -665.57635 0.98947673 0.715 -0.1716 0.0429
|
|
1435000 -3305.5614 643.72246 -3949.2839 739.33877 27046.426 -31736.802 298.28114 -201.3334 0.96906973 0.7175 -0.1722 0.04305
|
|
1440000 -3315.3149 645.30217 -3960.6171 737.45011 27038.41 -31738.969 299.01313 -364.6468 0.97550382 0.72 -0.1728 0.0432
|
|
1445000 -3306.9428 636.99811 -3943.9409 714.48746 27076.64 -31737.347 295.16528 -365.64642 0.99213203 0.7225 -0.1734 0.04335
|
|
1450000 -3272.355 622.06907 -3894.4241 779.89729 27056.025 -31733.479 288.24763 802.8665 0.9704628 0.725 -0.174 0.0435
|
|
1455000 -3284.3032 652.10292 -3936.4061 725.01473 27071.061 -31736.481 302.16439 -523.5789 0.97096767 0.7275 -0.1746 0.04365
|
|
1460000 -3331.7906 653.33576 -3985.1263 730.99493 27020.015 -31737.511 302.73565 -9.5554896 1.0057254 0.73 -0.1752 0.0438
|
|
1465000 -3313.7728 620.47379 -3934.2466 717.89119 27080.287 -31736.371 287.50842 -553.42445 0.98385775 0.7325 -0.1758 0.04395
|
|
1470000 -3336.8149 662.49836 -3999.3133 818.82118 26916.159 -31736.707 306.98131 1663.2088 1.0205636 0.735 -0.1764 0.0441
|
|
1475000 -3322.5101 632.18381 -3954.6939 763.81199 27013.686 -31735.466 292.93449 361.73871 0.96764344 0.7375 -0.177 0.04425
|
|
1480000 -3317.4451 660.35049 -3977.7956 759.94076 26995.83 -31736.327 305.98606 -44.808876 0.98031291 0.74 -0.1776 0.0444
|
|
1485000 -3268.5689 695.18201 -3963.7509 726.6129 27040.656 -31734.807 322.12591 -529.52038 0.96581189 0.7425 -0.1782 0.04455
|
|
1490000 -3334.422 627.38633 -3961.8083 725.45322 27044.874 -31735.333 290.71148 -163.75177 0.99826944 0.745 -0.1788 0.0447
|
|
1495000 -3253.7583 673.35694 -3927.1152 702.20333 27104.267 -31734.956 312.01285 -258.75504 0.99761571 0.7475 -0.1794 0.04485
|
|
1500000 -3368.7309 607.98815 -3976.719 722.3536 27036.68 -31737.941 281.72296 -495.50568 1.0065815 0.75 -0.18 0.045
|
|
1505000 -3343.6845 622.33044 -3966.015 768.23803 26998.35 -31733.367 288.36874 532.77993 0.99650267 0.7525 -0.1806 0.04515
|
|
1510000 -3297.0303 638.57826 -3935.6086 752.42782 27047.816 -31737.818 295.89748 393.99183 0.9790116 0.755 -0.1812 0.0453
|
|
1515000 -3331.7198 654.22176 -3985.9416 784.83743 26964.464 -31737.177 303.14619 1008.1739 1.0014686 0.7575 -0.1818 0.04545
|
|
1520000 -3343.4048 649.78959 -3993.1944 759.77827 26984.954 -31738.378 301.09246 52.485546 0.98446475 0.76 -0.1824 0.0456
|
|
1525000 -3322.9361 661.2557 -3984.1918 774.88353 26972.178 -31734.008 306.4055 455.56018 0.98985739 0.7625 -0.183 0.04575
|
|
1530000 -3262.4433 651.35492 -3913.7982 752.35829 27066.466 -31734.426 301.81778 707.01467 0.98679728 0.765 -0.1836 0.0459
|
|
1535000 -3273.5767 648.64605 -3922.2227 739.90634 27068.98 -31733.955 300.56258 384.46783 0.99043836 0.7675 -0.1842 0.04605
|
|
1540000 -3265.5991 663.04868 -3928.6478 693.11761 27111.89 -31735.992 307.23632 -987.43418 0.97511395 0.77 -0.1848 0.0462
|
|
1545000 -3390.8206 627.3039 -4018.1245 774.86095 26939.969 -31734.684 290.67329 28.564843 0.98612112 0.7725 -0.1854 0.04635
|
|
1550000 -3290.8539 644.06407 -3934.9179 794.35106 27004.534 -31736.511 298.43943 1138.5426 0.97923789 0.775 -0.186 0.0465
|
|
1555000 -3314.6235 656.30394 -3970.9274 725.95449 27031.063 -31734.26 304.11101 -522.74463 0.98757231 0.7775 -0.1866 0.04665
|
|
1560000 -3348.4727 647.37982 -3995.8526 752.01885 26985.413 -31737.772 299.97585 -675.57461 0.96085139 0.78 -0.1872 0.0468
|
|
1565000 -3368.2949 667.06116 -4035.3561 790.24768 26909.901 -31739.61 309.09557 272.03468 0.98329116 0.7825 -0.1878 0.04695
|
|
1570000 -3294.9644 661.19425 -3956.1586 719.06049 27055.663 -31735.074 306.37703 -407.15013 0.97391759 0.785 -0.1884 0.0471
|
|
1575000 -3290.259 672.35805 -3962.6171 784.16731 26981.845 -31735.498 311.54999 411.32973 0.98026598 0.7875 -0.189 0.04725
|
|
1580000 -3320.2653 648.6179 -3968.8832 751.83606 27014.567 -31738.316 300.54954 112.93867 0.98106335 0.79 -0.1896 0.0474
|
|
1585000 -3348.3799 623.4693 -3971.8492 780.89962 26978.683 -31736.336 288.89645 198.22597 0.97410432 0.7925 -0.1902 0.04755
|
|
1590000 -3274.0179 664.97781 -3938.9957 743.12264 27049.949 -31734.725 308.13022 -149.0667 0.9665298 0.795 -0.1908 0.0477
|
|
1595000 -3223.9489 628.3249 -3852.2738 699.62234 27181.274 -31736.807 291.14638 -205.53009 0.96460847 0.7975 -0.1914 0.04785
|
|
1600000 -3301.6514 643.69587 -3945.3473 768.5055 27023.232 -31739.965 298.26882 803.28885 0.9902691 0.8 -0.192 0.048
|
|
1605000 -3330.516 649.38916 -3979.9051 770.36543 26984.062 -31736.765 300.90692 286.896 0.9890256 0.8025 -0.1926 0.04815
|
|
1610000 -3290.1032 665.01988 -3955.1231 736.02699 27046.172 -31738.477 308.14971 33.796683 0.98154372 0.805 -0.1932 0.0483
|
|
1615000 -3293.4066 645.09892 -3938.5055 748.81674 27043.129 -31734.875 298.91895 179.08584 0.97559262 0.8075 -0.1938 0.04845
|
|
1620000 -3286.6996 699.9527 -3986.6523 755.18177 26990.669 -31735.947 324.3365 -424.78507 0.96328116 0.81 -0.1944 0.0486
|
|
1625000 -3359.4441 625.7752 -3985.2193 762.89599 26986.401 -31737.759 289.96493 -106.50856 0.97608975 0.8125 -0.195 0.04875
|
|
1630000 -3356.4827 620.3765 -3976.8592 752.04319 27008.833 -31739.838 287.46334 68.079862 0.9851356 0.815 -0.1956 0.0489
|
|
1635000 -3311.9095 625.18537 -3937.0948 740.08264 27052.358 -31735.068 289.69162 195.45285 0.98578062 0.8175 -0.1962 0.04905
|
|
1640000 -3282.2577 633.58191 -3915.8396 706.57523 27107.6 -31733.057 293.58232 -559.59294 0.97877977 0.82 -0.1968 0.0492
|
|
1645000 -3282.711 656.7138 -3939.4248 741.57401 27053.58 -31736.179 304.30093 -59.692487 0.97422366 0.8225 -0.1974 0.04935
|
|
1650000 -3310.8621 642.03596 -3952.898 762.28147 27017.909 -31734.631 297.49967 671.6923 0.99038515 0.825 -0.198 0.0495
|
|
1655000 -3263.6876 670.83498 -3934.5226 702.31573 27098.073 -31738.575 310.84425 -946.7917 0.97916207 0.8275 -0.1986 0.04965
|
|
1660000 -3285.1857 678.41086 -3963.5966 757.92725 27011.819 -31735.683 314.35468 384.23549 0.98644252 0.83 -0.1992 0.0498
|
|
1665000 -3252.9457 694.14474 -3947.0905 712.30879 27076.129 -31737.086 321.64527 -646.87417 0.96762975 0.8325 -0.1998 0.04995
|
|
1670000 -3305.871 619.27179 -3925.1428 737.61963 27073.074 -31737.532 286.95145 60.456806 0.98147319 0.835 -0.2004 0.0501
|
|
1675000 -3319.7118 643.14189 -3962.8537 733.15066 27034.087 -31733.898 298.01212 -335.68221 0.97040794 0.8375 -0.201 0.05025
|
|
1680000 -3282.2367 648.60366 -3930.8403 697.80758 27106.979 -31737.678 300.54294 -821.93638 0.97624892 0.84 -0.2016 0.0504
|
|
1685000 -3349.7097 610.17553 -3959.8852 714.2204 27061.577 -31739.049 282.73653 -608.03338 0.97715725 0.8425 -0.2022 0.05055
|
|
1690000 -3276.8907 654.19286 -3931.0836 753.31199 27051.143 -31737.814 303.1328 470.52169 1.0040827 0.845 -0.2028 0.0507
|
|
1695000 -3356.5028 624.6713 -3981.1741 721.8757 27033.813 -31738.204 289.45342 -594.09001 0.98851274 0.8475 -0.2034 0.05085
|
|
1700000 -3323.8154 626.79844 -3950.6138 744.24997 27041.346 -31738.556 290.43907 24.956241 0.98825494 0.85 -0.204 0.051
|
|
1705000 -3242.9786 679.9754 -3922.954 654.28813 27159.104 -31738.27 315.07963 -1251.9879 0.99005714 0.8525 -0.2046 0.05115
|
|
1710000 -3311.427 658.82294 -3970.25 721.93221 27043.021 -31738.466 305.27824 -621.60252 0.99919856 0.855 -0.2052 0.0513
|
|
1715000 -3321.1662 654.12092 -3975.2871 748.1525 27013.147 -31738.133 303.09946 199.42662 0.98584932 0.8575 -0.2058 0.05145
|
|
1720000 -3252.9739 630.37518 -3883.3491 764.34959 27086.819 -31735.934 292.09642 590.47908 0.96914932 0.86 -0.2064 0.0516
|
|
1725000 -3355.7913 629.38324 -3985.1745 773.89334 26977.905 -31738.013 291.63679 424.70863 0.98894849 0.8625 -0.207 0.05175
|
|
1730000 -3265.7677 679.33001 -3945.0977 741.70993 27044.967 -31735.714 314.78058 -156.32001 0.96682119 0.865 -0.2076 0.0519
|
|
1735000 -3329.3178 631.04003 -3960.3579 728.61842 27044.399 -31735.951 292.40449 -617.28914 0.9779626 0.8675 -0.2082 0.05205
|
|
1740000 -3276.4172 652.18346 -3928.6006 711.76567 27095.339 -31737.13 302.20171 -608.64098 0.97577767 0.87 -0.2088 0.0522
|
|
1745000 -3367.0629 619.23699 -3986.2999 714.70504 27034.572 -31738.184 286.93533 -881.7967 0.98850571 0.8725 -0.2094 0.05235
|
|
1750000 -3350.0569 625.65732 -3975.7142 730.88885 27025.633 -31734.804 289.91031 -297.14279 0.9893824 0.875 -0.21 0.0525
|
|
1755000 -3338.301 633.65415 -3971.9552 775.28876 26985.334 -31736.591 293.61579 412.3181 0.98557765 0.8775 -0.2106 0.05265
|
|
1760000 -3251.9064 667.70039 -3919.6068 795.48855 27019.487 -31738.029 309.39177 1649.3602 0.99301618 0.88 -0.2112 0.0528
|
|
1765000 -3297.0745 627.67022 -3924.7447 770.52235 27039.901 -31737.82 290.84303 857.08221 1.0083534 0.8825 -0.2118 0.05295
|
|
1770000 -3271.0779 654.10045 -3925.1783 728.58424 27081.992 -31739.013 303.08998 -88.428469 0.98111355 0.885 -0.2124 0.0531
|
|
1775000 -3346.407 605.46892 -3951.8759 742.13304 27039.004 -31735.678 280.55563 343.16771 0.99968234 0.8875 -0.213 0.05325
|
|
1780000 -3290.5326 661.67685 -3952.2094 760.33686 27023.324 -31738.767 306.60065 402.19944 0.99400686 0.89 -0.2136 0.0534
|
|
1785000 -3366.1206 638.40054 -4004.5211 751.36335 26975.592 -31735.746 295.81513 -269.13878 0.97165913 0.8925 -0.2142 0.05355
|
|
1790000 -3258.3055 622.65513 -3880.9606 676.40276 27176.903 -31736.935 288.51919 -830.57704 0.98709996 0.895 -0.2148 0.0537
|
|
1795000 -3312.0411 642.61352 -3954.6546 750.65851 27027.881 -31736.946 297.76729 340.63468 0.99666772 0.8975 -0.2154 0.05385
|
|
1800000 -3340.1029 629.50175 -3969.6047 755.54335 27008.136 -31736.646 291.6917 -362.32152 0.97026562 0.9 -0.216 0.054
|
|
1805000 -3239.5085 671.40118 -3910.9097 721.78691 27097.089 -31733.431 311.1066 110.04563 0.96382704 0.9025 -0.2166 0.05415
|
|
1810000 -3266.7865 684.65149 -3951.4379 757.10372 27027.29 -31737.399 317.24639 729.96782 1.0049447 0.905 -0.2172 0.0543
|
|
1815000 -3333.81 654.59809 -3988.4081 796.79491 26953.479 -31739.86 303.32057 730.60501 0.97490606 0.9075 -0.2178 0.05445
|
|
1820000 -3340.6271 615.49021 -3956.1173 771.71374 27012.552 -31741.723 285.19919 565.28134 0.98472964 0.91 -0.2184 0.0546
|
|
1825000 -3298.7504 643.65917 -3942.4095 724.49708 27069.231 -31738.213 298.25181 -298.62774 0.96726328 0.9125 -0.219 0.05475
|
|
1830000 -3290.9971 666.44583 -3957.443 668.19041 27111.858 -31739.915 308.81045 -1725.0885 0.97076205 0.915 -0.2196 0.0549
|
|
1835000 -3254.7179 677.57424 -3932.2922 726.00793 27078.89 -31740.472 313.96701 -300.48129 0.97472843 0.9175 -0.2202 0.05505
|
|
1840000 -3259.1244 703.38585 -3962.5102 754.37475 27017.218 -31737.576 325.92731 396.08403 0.99224318 0.92 -0.2208 0.0552
|
|
1845000 -3262.1107 624.81539 -3886.9261 719.208 27127.288 -31736.726 289.52019 205.96515 0.98538694 0.9225 -0.2214 0.05535
|
|
1850000 -3341.4941 642.35109 -3983.8452 753.00292 27001.459 -31740.126 297.64569 -115.99892 0.97327886 0.925 -0.222 0.0555
|
|
1855000 -3319.9831 602.04025 -3922.0234 742.3858 27073.567 -31741.193 278.96689 -7.4449495 0.98220359 0.9275 -0.2226 0.05565
|
|
1860000 -3306.9705 679.97559 -3986.9461 826.7132 26917.659 -31735.844 315.07972 995.54048 0.97137783 0.93 -0.2232 0.0558
|
|
1865000 -3293.9564 665.98336 -3959.9398 748.22311 27023.987 -31737.053 308.59616 726.98864 1.0142172 0.9325 -0.2238 0.05595
|
|
1870000 -3237.963 655.69966 -3893.6627 726.58511 27111.384 -31737.594 303.831 -21.727181 0.97281044 0.935 -0.2244 0.0561
|
|
1875000 -3374.6595 619.66759 -3994.3271 726.44658 27013.079 -31737.214 287.13485 -276.33824 1.0045608 0.9375 -0.225 0.05625
|
|
1880000 -3277.6826 660.5116 -3938.1942 744.90816 27048.289 -31732.964 306.06071 208.07192 0.98192071 0.94 -0.2256 0.0564
|
|
1885000 -3303.7764 641.96127 -3945.7377 700.82697 27086.5 -31737.254 297.46506 -705.0392 0.99500598 0.9425 -0.2262 0.05655
|
|
1890000 -3359.8447 609.89199 -3969.7367 700.20487 27066.841 -31738.549 282.60514 -713.02909 1.000895 0.945 -0.2268 0.0567
|
|
1895000 -3312.62 622.92578 -3935.5457 770.82145 27029.24 -31739.059 288.6446 1173.4526 1.0063156 0.9475 -0.2274 0.05685
|
|
1900000 -3308.4458 669.47072 -3977.9165 760.07479 26994.212 -31736.251 310.21209 -36.382368 0.97889335 0.95 -0.228 0.057
|
|
1905000 -3370.217 651.08853 -4021.3056 729.87681 26986.245 -31740.306 301.69435 -892.25427 0.98214988 0.9525 -0.2286 0.05715
|
|
1910000 -3297.6045 614.14852 -3911.753 725.77044 27099.174 -31739.96 284.57749 -123.36078 0.97752647 0.955 -0.2292 0.0573
|
|
1915000 -3292.1458 626.31854 -3918.4644 710.0067 27105.45 -31738.665 290.2167 -156.06234 0.98706768 0.9575 -0.2298 0.05745
|
|
1920000 -3258.6317 683.05625 -3941.688 733.15963 27058.48 -31737.899 316.50721 -331.27328 0.96792 0.96 -0.2304 0.0576
|
|
1925000 -3308.3003 643.25078 -3951.5511 734.71807 27042.131 -31733.678 298.06258 -899.10835 0.95191489 0.9625 -0.231 0.05775
|
|
1930000 -3275.685 662.2037 -3937.8887 716.74146 27078.527 -31736.562 306.84478 -54.012541 1.0043314 0.965 -0.2316 0.0579
|
|
1935000 -3287.9716 633.56371 -3921.5353 746.44129 27064.22 -31736.176 293.57389 1037.5548 1.0147673 0.9675 -0.2322 0.05805
|
|
1940000 -3250.1051 685.34381 -3935.4489 774.55817 27023.81 -31739.014 317.56719 1418.383 1.0125818 0.97 -0.2328 0.0582
|
|
1945000 -3270.0763 642.65027 -3912.7266 697.73057 27121.723 -31738.163 297.78432 -479.20715 0.98729311 0.9725 -0.2334 0.05835
|
|
1950000 -3334.5536 631.76366 -3966.3173 699.41626 27068.476 -31736.481 292.7398 -957.14355 0.97960776 0.975 -0.234 0.0585
|
|
1955000 -3276.8103 652.29988 -3929.1102 737.65435 27070.22 -31738.521 302.25565 262.50358 1.0038568 0.9775 -0.2346 0.05865
|
|
1960000 -3332.6922 636.66505 -3969.3573 705.90837 27055.869 -31736.072 295.01095 -833.658 0.97874229 0.98 -0.2352 0.0588
|
|
1965000 -3341.1449 667.15503 -4008.2999 810.06486 26919.746 -31741.042 309.13907 1144.3005 0.99581793 0.9825 -0.2358 0.05895
|
|
1970000 -3271.8283 655.42621 -3927.2545 789.31365 27019.023 -31737.916 303.7043 1151.1363 0.99225241 0.985 -0.2364 0.0591
|
|
1975000 -3300.0112 644.65396 -3944.6652 745.21042 27048.054 -31739.819 298.71277 136.49822 0.97832039 0.9875 -0.237 0.05925
|
|
1980000 -3335.2376 663.40445 -3998.642 758.8957 26979.416 -31739.34 307.40117 58.763635 0.9885575 0.99 -0.2376 0.0594
|
|
1985000 -3325.927 630.5991 -3956.5261 756.54904 27023.943 -31738.779 292.20018 85.287803 0.98050884 0.9925 -0.2382 0.05955
|
|
1990000 -3321.7443 646.44654 -3968.1909 721.63898 27049.911 -31741.98 299.54339 -748.66083 0.97438047 0.995 -0.2388 0.0597
|
|
1995000 -3330.3216 635.32254 -3965.6441 757.24268 27013.893 -31738.755 294.38888 174.06377 0.99429928 0.9975 -0.2394 0.05985
|
|
2000000 -3288.8004 648.87481 -3937.6752 759.37954 27037.886 -31738.632 300.66858 576.95398 0.9825578 1 -0.24 0.06
|
|
Loop time of 14303.5 on 12 procs for 2000000 steps with 1085 atoms
|
|
|
|
Performance: 12.081 ns/day, 1.987 hours/ns, 139.826 timesteps/s
|
|
97.0% CPU use with 12 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 8597.9 | 9509.6 | 10454 | 480.9 | 66.48
|
|
Bond | 1.7877 | 2.2559 | 2.8669 | 19.7 | 0.02
|
|
Kspace | 2141.2 | 3082 | 3987.1 | 842.0 | 21.55
|
|
Neigh | 203.37 | 203.86 | 204.5 | 2.2 | 1.43
|
|
Comm | 563.03 | 621.88 | 649.79 | 120.5 | 4.35
|
|
Output | 0.087605 | 0.088635 | 0.095602 | 0.7 | 0.00
|
|
Modify | 621.62 | 690.96 | 836.21 | 314.9 | 4.83
|
|
Other | | 192.8 | | | 1.35
|
|
|
|
Nlocal: 90.4167 ave 96 max 82 min
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Histogram: 1 0 1 1 1 1 2 2 1 2
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Nghost: 3917.17 ave 3994 max 3861 min
|
|
Histogram: 3 0 3 0 1 1 1 2 0 1
|
|
Neighs: 0.833333 ave 4 max 0 min
|
|
Histogram: 8 0 1 0 0 1 0 1 0 1
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|
|
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Total # of neighbors = 10
|
|
Ave neighs/atom = 0.0092165899
|
|
Ave special neighs/atom = 2.0092166
|
|
Neighbor list builds = 80894
|
|
Dangerous builds = 0
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|
|
|
# write_restart restart.*.lmp
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|
write_data data.*.lmp
|
|
System init for write_data ...
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|
PPPM initialization ...
|
|
extracting TIP4P info from pair style
|
|
using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
|
|
G vector (1/distance) = 0.2855962
|
|
grid = 15 15 15
|
|
stencil order = 5
|
|
estimated absolute RMS force accuracy = 0.014616839
|
|
estimated relative force accuracy = 4.4018178e-05
|
|
using double precision FFTW3
|
|
3d grid and FFT values/proc = 2352 450
|
|
Neighbor list info ...
|
|
update every 1 steps, delay 10 steps, check yes
|
|
max neighbors/atom: 2000, page size: 100000
|
|
master list distance cutoff = 12.25
|
|
ghost atom cutoff = 12.25
|
|
binsize = 6.125, 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/tip4p/long/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
|
|
Total wall time: 4:09:32
|