811 lines
84 KiB
Plaintext
811 lines
84 KiB
Plaintext
LAMMPS (24 Dec 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 1.0 # C4H Ow
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pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # C4H Hw
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pair_coeff 2 3 lj/cut/tip4p/long/soft 0.0699 2.8126 1.0 # H Ow
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pair_coeff 2 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # 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 = 0.000 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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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 = 0.025872736
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estimated relative force accuracy = 7.7914976e-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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0 546.33019 647.43194 -101.10176 -205.36298 29920.627 -29816.534 300 788.91776 0.55642578
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5000 -3293.7887 627.99038 -3921.7791 719.6947 25372.789 -30015.189 290.99138 -479.95734 0.9593797
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10000 -3331.8077 662.98464 -3994.7923 713.75931 25307.342 -30018.317 307.20664 -898.12579 0.98999504
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15000 -3301.0664 627.03645 -3928.1029 713.74138 25370.946 -30014.046 290.54936 -109.9857 0.99219341
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20000 -3297.0753 653.68091 -3950.7562 690.09393 25371.803 -30016.409 302.89558 -1292.1349 0.97162179
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25000 -3275.1265 686.51678 -3961.6433 721.21849 25332.103 -30016.791 318.11071 -782.2511 0.96262585
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30000 -3319.4764 641.48819 -3960.9646 695.13846 25358.256 -30016.462 297.24585 -1032.3693 0.97723105
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35000 -3339.5958 640.96354 -3980.5593 746.14675 25286.621 -30016.405 297.00274 -144.41371 0.99597619
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40000 -3303.8432 650.4284 -3954.2716 763.59884 25292.808 -30013.426 301.38846 290.54097 0.97091267
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45000 -3288.6614 644.14778 -3932.8092 738.75427 25339.802 -30013.275 298.47822 203.13743 0.98353192
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50000 -3314.5145 647.31284 -3961.8273 734.66685 25319.659 -30017.097 299.94481 -575.98875 0.96495858
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55000 -3325.2116 627.09779 -3952.3094 758.50764 25300.029 -30012.977 290.57778 115.22411 0.96610359
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60000 -3279.2821 660.91919 -3940.2013 777.80296 25297.967 -30017.7 306.24957 512.56809 0.95818026
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65000 -3348.4144 627.03753 -3975.4519 663.13879 25377.083 -30017.103 290.54986 -1659.0852 0.99578827
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70000 -3217.4766 677.26277 -3894.7394 720.54024 25395.021 -30012.777 313.82269 375.82022 0.99971463
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75000 -3281.149 677.15421 -3958.3032 733.96553 25322.666 -30016.859 313.77238 -255.76801 0.98119917
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80000 -3305.1444 657.51092 -3962.6553 791.41752 25259.267 -30014.718 304.67029 1173.0658 0.99379829
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85000 -3304.8727 630.4153 -3935.288 735.79644 25341.978 -30016.371 292.11501 -267.42267 0.96149675
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90000 -3300.5216 656.36473 -3956.8864 760.14613 25296.025 -30017.438 304.13918 414.5575 0.98279507
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95000 -3278.8725 650.70078 -3929.5733 716.16787 25367.048 -30014.72 301.51468 -390.98983 0.97417615
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100000 -3294.7866 648.37071 -3943.1573 689.04498 25379.449 -30013.819 300.435 -1095.9528 0.98149922
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Loop time of 688.088 on 12 procs for 100000 steps with 1085 atoms
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Performance: 12.557 ns/day, 1.911 hours/ns, 145.330 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 | 435.35 | 459.62 | 497.98 | 84.0 | 66.80
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Bond | 0.082101 | 0.11327 | 0.23061 | 13.2 | 0.02
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Kspace | 102.86 | 141.29 | 165.76 | 151.4 | 20.53
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Neigh | 10.332 | 10.355 | 10.376 | 0.5 | 1.50
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Comm | 28.944 | 31.778 | 33.101 | 28.5 | 4.62
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Output | 0.0012362 | 0.0012819 | 0.0017332 | 0.4 | 0.00
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Modify | 31.988 | 35.926 | 44.057 | 76.2 | 5.22
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Other | | 9.009 | | | 1.31
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Nlocal: 90.4167 ave 100 max 78 min
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Histogram: 1 0 0 3 1 2 0 1 2 2
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Nghost: 3899.33 ave 3973 max 3848 min
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Histogram: 2 1 2 2 1 0 2 0 0 2
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Neighs: 0.833333 ave 10 max 0 min
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Histogram: 11 0 0 0 0 0 0 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 = 4057
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Dangerous builds = 1
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reset_timestep 0
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variable lambda equal ramp(1.0,0.0)
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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 -0.002
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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 fdti10.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) = 0.28556787
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grid = 15 15 15
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stencil order = 5
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estimated absolute RMS force accuracy = 0.014632842
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estimated relative force accuracy = 4.4066369e-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 -3294.6922 648.37071 -3943.0629 689.04498 27082.786 -31717.062 300.435 -1136.6197 0.98149922 1 -0.24 0.06
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5000 -3300.0855 688.75259 -3988.8381 720.09187 27007.194 -31718.806 319.14672 -490.2005 0.99596885 0.9975 -0.2394 0.05985
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10000 -3331.4444 652.57047 -3984.0149 770.13024 26964.178 -31720.156 302.38103 608.19798 0.9867963 0.995 -0.2388 0.0597
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15000 -3317.9366 623.85905 -3941.7956 734.96511 27038.729 -31718.813 289.07705 -68.894551 0.99620066 0.9925 -0.2382 0.05955
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20000 -3356.5017 622.48112 -3978.9828 791.34687 26946.421 -31718.414 288.43856 347.88492 0.95690123 0.99 -0.2376 0.0594
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25000 -3308.6241 637.21901 -3945.8432 701.68867 27069.809 -31719.744 295.26764 -576.40592 0.97808938 0.9875 -0.237 0.05925
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30000 -3268.9616 646.30182 -3915.2635 692.86607 27107.067 -31719.486 299.47633 -627.1163 0.98270296 0.985 -0.2364 0.0591
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35000 -3353.5791 627.44774 -3981.0268 715.64502 27018.484 -31720.596 290.73993 -671.96581 0.97562727 0.9825 -0.2358 0.05895
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40000 -3366.3894 615.13583 -3981.5252 739.84021 26993.162 -31717.781 285.03498 71.956237 1.0028711 0.98 -0.2352 0.0588
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45000 -3278.7772 653.03561 -3931.8128 728.3238 27058.386 -31720.847 302.59657 -204.57499 0.98355616 0.9775 -0.2346 0.05865
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50000 -3328.0409 652.01796 -3980.0589 735.50885 26999.996 -31717.026 302.12502 -147.36813 0.99832388 0.975 -0.234 0.0585
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55000 -3320.7332 634.51016 -3955.2434 733.31216 27030.192 -31720.582 294.01245 -214.13289 0.97804272 0.9725 -0.2334 0.05835
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60000 -3265.0127 649.66719 -3914.6799 717.71007 27084.95 -31719.395 301.03574 -275.84112 0.97721238 0.97 -0.2328 0.0582
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65000 -3296.9453 667.09895 -3964.0443 713.15355 27038.116 -31717.446 309.11308 -775.40143 0.9596487 0.9675 -0.2322 0.05805
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70000 -3326.8176 610.1396 -3936.9572 759.12327 27019.426 -31720.267 282.71988 386.9984 0.9805237 0.965 -0.2316 0.0579
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75000 -3295.6213 619.43931 -3915.0606 744.41867 27057.616 -31720.379 287.02908 160.31549 0.96526127 0.9625 -0.231 0.05775
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80000 -3319.0003 642.16787 -3961.1682 698.26556 27056.473 -31718.957 297.56079 -812.57812 0.97915775 0.96 -0.2304 0.0576
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85000 -3275.3452 671.73859 -3947.0838 734.53053 27033.862 -31718.806 311.26295 555.74464 1.0247379 0.9575 -0.2298 0.05745
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90000 -3353.1322 603.88322 -3957.0155 762.05179 26995.621 -31717.378 279.82086 84.455754 0.97122429 0.955 -0.2292 0.0573
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95000 -3310.0949 630.02684 -3940.1218 661.29743 27115.782 -31720.067 291.93501 -1117.7295 0.99837384 0.9525 -0.2286 0.05715
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100000 -3287.7733 633.81565 -3921.5889 687.00844 27108.543 -31719.948 293.69063 -1082.8287 0.97122457 0.95 -0.228 0.057
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105000 -3320.9973 642.25999 -3963.2573 771.15562 26984.002 -31720.37 297.60348 494.27724 0.97939567 0.9475 -0.2274 0.05685
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110000 -3271.2503 682.46763 -3953.7179 717.72459 27040.506 -31715.648 316.23446 139.98334 1.0061057 0.945 -0.2268 0.0567
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115000 -3230.6271 657.8128 -3888.4399 704.94943 27121.81 -31718.884 304.81017 -175.18562 0.98938679 0.9425 -0.2262 0.05655
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120000 -3354.4761 646.55896 -4001.0351 737.80008 26979.08 -31719.117 299.59549 -687.78242 0.97356203 0.94 -0.2256 0.0564
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125000 -3307.9326 651.94271 -3959.8753 767.93628 26986.225 -31715.772 302.09015 674.48659 0.99075217 0.9375 -0.225 0.05625
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130000 -3252.6616 653.33949 -3906.0011 737.70688 27069.103 -31715.61 302.73737 61.502238 0.95074576 0.935 -0.2244 0.0561
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135000 -3337.2068 624.11194 -3961.3188 726.10143 27027.534 -31718.691 289.19423 -399.06739 0.975193 0.9325 -0.2238 0.05595
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140000 -3273.2993 650.03446 -3923.3337 722.58849 27068.141 -31718.93 301.20593 109.7555 1.0125164 0.93 -0.2232 0.0558
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145000 -3361.1844 630.1629 -3991.3473 761.22674 26960.945 -31717.903 291.99806 98.529698 0.9842552 0.9275 -0.2226 0.05565
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150000 -3397.6956 620.04439 -4017.74 769.23302 26927.291 -31716.976 287.30945 -4.6260994 0.98671248 0.925 -0.222 0.0555
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155000 -3324.2698 633.84999 -3958.1198 762.57412 26996.897 -31721.318 293.70654 548.34435 0.98920982 0.9225 -0.2214 0.05535
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160000 -3343.9484 643.52355 -3987.4719 759.58357 26968.943 -31717.703 298.18897 -14.622864 0.98634427 0.92 -0.2208 0.0552
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165000 -3312.27 638.38126 -3950.6513 734.66797 27029.589 -31718.628 295.80619 -278.68476 0.97131029 0.9175 -0.2202 0.05505
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170000 -3304.1638 653.71924 -3957.883 758.71859 26998.407 -31717.699 302.91334 556.6553 0.99062914 0.915 -0.2196 0.0549
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175000 -3348.5751 636.35096 -3984.926 716.66884 27013.923 -31719.395 294.86542 -493.93923 1.0094499 0.9125 -0.219 0.05475
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180000 -3314.3089 642.35345 -3956.6623 746.03994 27014.289 -31719.309 297.64678 18.793089 0.98688216 0.91 -0.2184 0.0546
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185000 -3305.5307 656.49472 -3962.0254 698.68453 27053.976 -31718.699 304.19941 -655.04866 0.9953262 0.9075 -0.2178 0.05445
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190000 -3319.0075 628.14762 -3947.1551 760.10501 27010.832 -31719.877 291.06424 495.59849 0.99024489 0.905 -0.2172 0.0543
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195000 -3359.1251 645.3591 -4004.4842 706.03177 27003.968 -31717.297 299.03951 -987.2232 1.0030744 0.9025 -0.2166 0.05415
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200000 -3265.1994 653.17314 -3918.3725 745.43252 27051.185 -31716.468 302.66029 492.87431 0.98271789 0.9 -0.216 0.054
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205000 -3326.7435 634.62415 -3961.3677 733.67518 27021.402 -31718.37 294.06526 -610.98205 0.97647098 0.8975 -0.2154 0.05385
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210000 -3341.4069 629.61701 -3971.0239 788.26956 26951.424 -31717.953 291.74511 784.09039 0.98181574 0.895 -0.2148 0.0537
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215000 -3328.6327 629.18147 -3957.8142 741.68875 27018.252 -31720.903 291.54329 -389.24921 0.97384889 0.8925 -0.2142 0.05355
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220000 -3330.2335 631.1408 -3961.3743 711.41512 27041.269 -31717.027 292.45119 -529.07456 0.99951453 0.89 -0.2136 0.0534
|
|
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840000 -3296.5794 656.34739 -3952.9267 720.6804 27042.326 -31718.605 304.13114 -177.27665 0.98154987 0.58 -0.1392 0.0348
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845000 -3270.4972 627.33593 -3897.8331 724.19452 27094.344 -31717.418 290.68813 -407.61531 0.96210504 0.5775 -0.1386 0.03465
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850000 -3286.3434 640.65217 -3926.9956 747.81961 27038.117 -31716.817 296.85846 -227.83805 0.95594382 0.575 -0.138 0.0345
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865000 -3322.1942 645.90524 -3968.0995 731.48912 27015.394 -31717.226 299.29257 -504.93012 0.97828018 0.5675 -0.1362 0.03405
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870000 -3325.7267 600.92519 -3926.6519 770.72934 27017.468 -31718.011 278.45021 378.01829 0.96756102 0.565 -0.1356 0.0339
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875000 -3267.2622 664.74789 -3932.0101 766.5359 27016.96 -31716.834 308.02368 731.2994 0.98773709 0.5625 -0.135 0.03375
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880000 -3305.8777 631.17613 -3937.0538 660.96513 27117.042 -31717.047 292.46756 -1655.7311 0.97492107 0.56 -0.1344 0.0336
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885000 -3296.9651 653.81532 -3950.7804 709.45044 27057.162 -31718.682 302.95786 -624.61349 0.99092253 0.5575 -0.1338 0.03345
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890000 -3326.649 644.03979 -3970.6887 759.70094 26982.669 -31714.51 298.42818 208.04523 0.9924541 0.555 -0.1332 0.0333
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895000 -3292.6486 657.21466 -3949.8633 746.72529 27017.28 -31716.71 304.53301 347.64995 1.0067864 0.5525 -0.1326 0.03315
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900000 -3264.3681 656.31274 -3920.6809 724.57703 27068.79 -31716.583 304.11509 -24.769771 0.97999858 0.55 -0.132 0.033
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905000 -3308.1852 611.99068 -3920.1759 800.54836 26995.197 -31717.637 283.57761 1767.8762 1.0103284 0.5475 -0.1314 0.03285
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910000 -3252.9091 670.3254 -3923.2345 703.07755 27089.937 -31718.133 310.60812 -237.18056 0.99728464 0.545 -0.1308 0.0327
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915000 -3328.3751 629.34464 -3957.7197 757.54894 26999.308 -31716.764 291.6189 390.97906 0.99001759 0.5425 -0.1302 0.03255
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920000 -3292.0611 655.65137 -3947.7125 726.26701 27041.114 -31716.532 303.80863 -478.49253 0.97327785 0.54 -0.1296 0.0324
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925000 -3243.3174 658.19574 -3901.5132 657.81576 27154.492 -31716.941 304.98761 -1331.6656 0.96507801 0.5375 -0.129 0.03225
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930000 -3335.9806 604.1041 -3940.0847 777.25078 26995.155 -31715.532 279.92321 797.28166 0.99482914 0.535 -0.1284 0.0321
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935000 -3327.3092 660.30088 -3987.6101 790.52815 26937.914 -31718.469 305.96307 321.3484 0.9649638 0.5325 -0.1278 0.03195
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940000 -3275.7654 636.45455 -3912.2199 657.82941 27145.48 -31716.756 294.91341 -1552.3856 0.96648742 0.53 -0.1272 0.0318
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945000 -3256.7804 677.90233 -3934.6828 728.51149 27048.385 -31714.105 314.11904 192.75957 0.99836714 0.5275 -0.1266 0.03165
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950000 -3307.8999 659.64349 -3967.5434 801.49337 26946.018 -31717.664 305.65846 1041.3707 0.99702065 0.525 -0.126 0.0315
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960000 -3284.7534 623.00019 -3907.7536 747.82482 27060.072 -31717.468 288.67908 1066.3812 1.0335819 0.52 -0.1248 0.0312
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965000 -3244.9828 684.62433 -3929.6071 725.97752 27059.388 -31716.596 317.23381 102.25645 0.99060611 0.5175 -0.1242 0.03105
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970000 -3328.2298 652.25071 -3980.4805 765.06844 26968.794 -31716.095 302.23287 591.38892 1.0041871 0.515 -0.1236 0.0309
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975000 -3286.3527 621.58485 -3907.9375 748.68738 27057.889 -31715.882 288.02326 837.65754 1.011699 0.5125 -0.123 0.03075
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980000 -3334.7997 643.41995 -3978.2197 770.97978 26963.095 -31713.916 298.14097 682.18429 0.99625847 0.51 -0.1224 0.0306
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985000 -3300.6843 653.82597 -3954.5102 796.11416 26962.361 -31714.496 302.9628 1495.9574 0.99702365 0.5075 -0.1218 0.03045
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990000 -3319.6061 639.23416 -3958.8402 744.34545 27010.394 -31715.781 296.2014 163.21981 1.0040116 0.505 -0.1212 0.0303
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995000 -3354.1617 642.75326 -3996.915 732.01512 26987.485 -31719.362 297.83204 -113.79506 1.0091497 0.5025 -0.1206 0.03015
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1000000 -3304.6519 646.68417 -3951.3361 724.49136 27034.758 -31713.679 299.6535 -537.33783 0.96997921 0.5 -0.12 0.03
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1005000 -3266.4008 645.56605 -3911.9669 689.22408 27112.813 -31716.569 299.1354 -1196.5216 0.95589628 0.4975 -0.1194 0.02985
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1010000 -3320.3109 649.03825 -3969.3491 755.57808 26990.268 -31717.84 300.74431 74.049998 0.98640601 0.495 -0.1188 0.0297
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1015000 -3347.8136 635.62095 -3983.4345 703.68123 27027.704 -31716.979 294.52715 -1145.7374 0.9829886 0.4925 -0.1182 0.02955
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1020000 -3317.8406 627.93136 -3945.772 681.57415 27085.95 -31715.025 290.96403 -1341.5404 0.97448345 0.49 -0.1176 0.0294
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1025000 -3286.5701 662.13687 -3948.707 740.85353 27025.641 -31716.711 306.81381 129.77308 0.98727831 0.4875 -0.117 0.02925
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1030000 -3355.0759 623.84948 -3978.9253 703.85199 27033.5 -31717.872 289.07261 -884.41722 0.99553076 0.485 -0.1164 0.0291
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1035000 -3291.1352 662.52614 -3953.6613 760.52607 27002.239 -31718.187 306.99419 701.15536 1.0069514 0.4825 -0.1158 0.02895
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1040000 -3275.29 656.24072 -3931.5307 738.03761 27044.698 -31716.896 304.08172 82.010727 0.98597023 0.48 -0.1152 0.0288
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1045000 -3328.4333 648.63187 -3977.0651 745.00986 26993.672 -31717.589 300.55601 -37.201642 0.99495542 0.4775 -0.1146 0.02865
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1050000 -3221.2866 673.34989 -3894.6365 603.74558 27216.133 -31717.879 312.00958 -2508.6816 0.97023684 0.475 -0.114 0.0285
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1055000 -3303.3366 653.68691 -3957.0235 743.72481 27010.1 -31712.931 302.89836 -336.73433 0.95940979 0.4725 -0.1134 0.02835
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1060000 -3229.4482 682.45181 -3911.9 716.98521 27085.851 -31717.446 316.22713 -360.61567 0.9822453 0.47 -0.1128 0.0282
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1065000 -3330.9166 640.49533 -3971.4119 715.33659 27027.372 -31715.654 296.78579 -945.04065 0.97905827 0.4675 -0.1122 0.02805
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1070000 -3313.4852 623.08304 -3936.5682 777.44816 26998.618 -31714.862 288.71747 187.60857 0.9669857 0.465 -0.1116 0.0279
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1075000 -3293.7796 646.26393 -3940.0435 703.6532 27072.914 -31718.652 299.45878 -886.3194 0.98443637 0.4625 -0.111 0.02775
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1080000 -3342.3421 673.86015 -4016.2023 811.96729 26887.889 -31717.277 312.24601 1403.9777 1.0024348 0.46 -0.1104 0.0276
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1085000 -3295.5157 618.72135 -3914.237 721.18469 27079.749 -31717.511 286.69639 -198.74586 0.97992921 0.4575 -0.1098 0.02745
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1090000 -3303.8518 677.77627 -3981.6281 753.61993 26981.916 -31718.85 314.06063 624.69068 1.0069586 0.455 -0.1092 0.0273
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1095000 -3280.5485 651.62888 -3932.1773 769.40753 27011.857 -31714.815 301.94473 231.29485 0.97231654 0.4525 -0.1086 0.02715
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1100000 -3351.1948 618.16834 -3969.3631 702.95677 27043.221 -31717.214 286.44015 -792.15494 0.98578817 0.45 -0.108 0.027
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1105000 -3292.425 627.43778 -3919.8628 750.02648 27042.306 -31714.887 290.73532 420.81811 0.98684981 0.4475 -0.1074 0.02685
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1110000 -3291.0929 640.64639 -3931.7393 722.78802 27056.826 -31713.309 296.85578 -639.84118 0.96449512 0.445 -0.1068 0.0267
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1115000 -3335.2131 657.94668 -3993.1598 765.86223 26951.088 -31712.908 304.87221 160.82712 0.99621597 0.4425 -0.1062 0.02655
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1120000 -3299.2368 649.08818 -3948.325 728.79605 27035.157 -31715.869 300.76745 -361.63192 0.98123687 0.44 -0.1056 0.0264
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1125000 -3270.5815 660.82942 -3931.4109 691.21368 27091.842 -31717.518 306.20798 -1061.0012 0.96590833 0.4375 -0.105 0.02625
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1130000 -3332.5151 619.41714 -3951.9323 774.57697 26988.184 -31717.884 287.0188 919.25506 0.99789069 0.435 -0.1044 0.0261
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1135000 -3360.5001 610.73628 -3971.2363 735.79839 27005.058 -31714.114 282.99636 -611.09485 0.96702647 0.4325 -0.1038 0.02595
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1140000 -3319.7458 627.27187 -3947.0177 755.05701 27013.58 -31717.124 290.65844 -164.33541 0.96309382 0.43 -0.1032 0.0258
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1145000 -3228.6461 660.39884 -3889.045 705.69377 27122.964 -31719.096 306.00846 -216.13234 0.97544854 0.4275 -0.1026 0.02565
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1150000 -3244.139 666.78237 -3910.9214 698.65394 27104.614 -31716.553 308.96639 -432.7156 0.98880995 0.425 -0.102 0.0255
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1155000 -3330.6542 619.76369 -3950.4179 742.39726 27020.61 -31715.517 287.17939 204.89726 0.99445143 0.4225 -0.1014 0.02535
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1160000 -3265.9547 667.83067 -3933.7854 674.34632 27104.775 -31715.309 309.45214 -1436.8818 0.9837041 0.42 -0.1008 0.0252
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1165000 -3276.7879 651.43505 -3928.223 707.65304 27080.317 -31718.69 301.85492 -455.66607 1.0003009 0.4175 -0.1002 0.02505
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1170000 -3338.0847 649.77978 -3987.8645 759.07655 26965.91 -31715.381 301.08791 178.63096 0.98555615 0.415 -0.0996 0.0249
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1175000 -3258.6887 626.41799 -3885.1067 709.52146 27115.745 -31713.123 290.26278 337.85615 1.0099411 0.4125 -0.099 0.02475
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1180000 -3330.249 650.26706 -3980.516 760.51227 26975.771 -31718.731 301.3137 29.199468 0.98383101 0.41 -0.0984 0.0246
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1185000 -3341.0753 638.5056 -3979.5809 744.51933 26989.822 -31716.146 295.86381 119.75978 0.99518603 0.4075 -0.0978 0.02445
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1190000 -3330.8484 625.51675 -3956.3652 705.98488 27054.692 -31718.329 289.84518 -865.52923 0.98184141 0.405 -0.0972 0.0243
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1195000 -3299.3432 644.11286 -3943.456 714.89673 27054.136 -31713.834 298.46204 -497.75421 0.98236467 0.4025 -0.0966 0.02415
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1200000 -3301.8066 647.28369 -3949.0903 759.08852 27005.809 -31716.344 299.9313 802.08041 0.99849044 0.4 -0.096 0.024
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1205000 -3303.6381 649.45349 -3953.0916 729.54068 27028.187 -31712.813 300.93672 -287.2432 0.98792064 0.3975 -0.0954 0.02385
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1210000 -3306.1791 653.04133 -3959.2204 719.47293 27032.892 -31713.139 302.59922 -750.03831 0.97394956 0.395 -0.0948 0.0237
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1220000 -3357.6512 642.91166 -4000.5629 788.04504 26927.405 -31718.552 297.90544 534.61282 0.99368221 0.39 -0.0936 0.0234
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1225000 -3275.4928 680.40423 -3955.897 754.31968 27006.204 -31717.837 315.27834 133.05264 0.98104663 0.3875 -0.093 0.02325
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1230000 -3286.501 694.30305 -3980.804 759.20448 26972.669 -31714.175 321.71863 -144.46948 0.98131828 0.385 -0.0924 0.0231
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1235000 -3319.706 650.90733 -3970.6133 747.35053 26996.466 -31716.432 301.61039 279.00656 0.99510594 0.3825 -0.0918 0.02295
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1240000 -3264.4016 644.28018 -3908.6818 721.68417 27083.081 -31715.455 298.53957 -89.462872 0.97797121 0.38 -0.0912 0.0228
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1245000 -3310.8166 657.01009 -3967.8266 789.26452 26954.615 -31713.327 304.43822 942.97961 0.99962458 0.3775 -0.0906 0.02265
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1250000 -3282.8991 685.41122 -3968.3103 748.89688 26995.813 -31714.374 317.59843 44.71981 0.99416538 0.375 -0.09 0.0225
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1255000 -3282.0433 652.26817 -3934.3115 695.98556 27085.397 -31717.414 302.24096 -756.32019 0.97740419 0.3725 -0.0894 0.02235
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1260000 -3240.4237 637.16657 -3877.5903 750.16402 27085.041 -31714.46 295.24334 649.64861 0.96847125 0.37 -0.0888 0.0222
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1265000 -3308.588 636.07172 -3944.6597 801.95274 26966.438 -31714.675 294.73602 1340.7116 0.98199844 0.3675 -0.0882 0.02205
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1270000 -3286.5048 651.74474 -3938.2496 770.31547 27005.808 -31716.982 301.99842 616.40664 0.98665492 0.365 -0.0876 0.0219
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1275000 -3280.1406 660.93663 -3941.0772 740.76682 27027.657 -31712.265 306.25766 -698.4983 0.96227486 0.3625 -0.087 0.02175
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1280000 -3236.7514 668.98089 -3905.7323 762.55666 27042.28 -31713.47 309.98512 807.78642 0.99399832 0.36 -0.0864 0.0216
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1285000 -3288.4307 677.71824 -3966.1489 769.9388 26976.355 -31714.655 314.03374 458.29577 0.98062417 0.3575 -0.0858 0.02145
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1290000 -3237.8093 652.75282 -3890.5621 724.85951 27094.535 -31713.339 302.46553 210.33293 0.98800083 0.355 -0.0852 0.0213
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1295000 -3261.4972 667.7009 -3929.1981 770.9402 27013.127 -31715.454 309.39201 927.44056 1.0057572 0.3525 -0.0846 0.02115
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1300000 -3315.0702 673.25268 -3988.3229 753.09042 26973.078 -31717.166 311.96453 -67.279772 0.99519671 0.35 -0.084 0.021
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1305000 -3297.1382 663.39382 -3960.532 714.67298 27038.496 -31716.032 307.39624 -384.76407 0.99632971 0.3475 -0.0834 0.02085
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1310000 -3336.7849 624.50105 -3961.286 752.77899 26997.168 -31713.109 289.37453 -248.25945 0.96717902 0.345 -0.0828 0.0207
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1315000 -3345.728 639.75625 -3985.4843 774.72573 26946.157 -31708.231 296.44332 121.14466 0.98351994 0.3425 -0.0822 0.02055
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1320000 -3331.0801 668.62 -3999.7001 774.30486 26940.668 -31716.335 309.81789 147.39299 0.98807003 0.34 -0.0816 0.0204
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1325000 -3264.0209 693.17614 -3957.197 799.54384 26956.475 -31714.39 321.19645 1184.58 0.9900711 0.3375 -0.081 0.02025
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1330000 -3235.7153 640.43382 -3876.1491 735.14651 27099.859 -31713.595 296.75729 -34.661775 0.96518396 0.335 -0.0804 0.0201
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1335000 -3313.5179 635.29853 -3948.8164 702.93394 27060.641 -31715.442 294.37775 -786.0172 0.98190727 0.3325 -0.0798 0.01995
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1340000 -3272.8533 643.17441 -3916.0277 705.75547 27088.577 -31712.439 298.02719 -563.08879 0.97237271 0.33 -0.0792 0.0198
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1345000 -3327.2357 647.90272 -3975.1384 764.70296 26971.574 -31714.328 300.21814 -144.25566 0.98088443 0.3275 -0.0786 0.01965
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1350000 -3252.1349 653.89995 -3906.0349 683.68649 27122.962 -31715.478 302.99708 -1559.8783 0.95052771 0.325 -0.078 0.0195
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1355000 -3333.9868 627.12972 -3961.1166 706.45393 27046.173 -31716.666 290.59258 -1192.4796 0.96455431 0.3225 -0.0774 0.01935
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|
1360000 -3287.9537 651.8172 -3939.7709 838.03515 26931.429 -31711.868 302.03199 1949.6608 0.9831667 0.32 -0.0768 0.0192
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1365000 -3315.4842 652.50851 -3967.9927 698.25479 27043.891 -31713.437 302.35232 -1651.9468 0.9427979 0.3175 -0.0762 0.01905
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1370000 -3280.3073 666.28231 -3946.5896 773.54842 26992.707 -31715.387 308.73468 684.24387 0.97471068 0.315 -0.0756 0.0189
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1375000 -3253.2921 679.65274 -3932.9449 739.83962 27041.675 -31715.814 314.93012 -286.12145 0.96420258 0.3125 -0.075 0.01875
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1380000 -3279.463 646.93018 -3926.3932 713.83202 27075.029 -31716.605 299.7675 -474.80466 0.97850614 0.31 -0.0744 0.0186
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|
1385000 -3297.9101 639.04808 -3936.9582 721.79425 27052.905 -31714.681 296.11518 -348.48139 0.97666657 0.3075 -0.0738 0.01845
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|
1390000 -3265.1192 683.61868 -3948.7379 763.69888 27004.141 -31718.242 316.76782 660.36753 0.9812193 0.305 -0.0732 0.0183
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|
1395000 -3286.3428 647.67709 -3934.0199 717.45179 27059.017 -31713.436 300.11359 -658.06467 0.98148146 0.3025 -0.0726 0.01815
|
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1400000 -3264.512 663.95057 -3928.4626 735.03447 27048.868 -31714.349 307.65422 345.19263 0.99025119 0.3 -0.072 0.018
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|
1405000 -3309.369 664.2809 -3973.6499 720.90092 27019.256 -31715.602 307.80729 -741.53149 0.97247904 0.2975 -0.0714 0.01785
|
|
1410000 -3275.9866 658.83818 -3934.8248 727.2763 27051.129 -31715.606 305.2853 -389.76695 0.97880229 0.295 -0.0708 0.0177
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|
1415000 -3300.6806 671.06143 -3971.742 791.6405 26950.669 -31716.345 310.94917 828.81513 0.98628631 0.2925 -0.0702 0.01755
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|
1420000 -3287.2576 643.12642 -3930.384 742.44186 27040.634 -31715.776 298.00495 -267.19051 0.96267051 0.29 -0.0696 0.0174
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|
1425000 -3336.4651 637.20081 -3973.6659 726.98416 27012.346 -31715.574 295.25921 -32.560447 1.0139687 0.2875 -0.069 0.01725
|
|
1430000 -3313.7728 653.27341 -3967.0462 788.39041 26958.313 -31716.747 302.70675 630.32114 0.97965458 0.285 -0.0684 0.0171
|
|
1435000 -3311.4156 668.72987 -3980.1455 768.40805 26967.97 -31717.43 309.8688 741.04749 1.0090772 0.2825 -0.0678 0.01695
|
|
1440000 -3282.2074 641.49619 -3923.7035 734.15533 27052.604 -31712.995 297.24955 -351.19426 0.96761274 0.28 -0.0672 0.0168
|
|
1445000 -3357.1467 638.85671 -3996.0034 760.28275 26960.728 -31718.337 296.0265 -5.755844 0.98942282 0.2775 -0.0666 0.01665
|
|
1450000 -3299.6294 655.04626 -3954.6756 727.1343 27037.141 -31719.614 303.52824 -188.67675 0.99171695 0.275 -0.066 0.0165
|
|
1455000 -3380.1447 624.95447 -4005.0991 803.21712 26905.296 -31715.161 289.58463 373.85918 0.99251771 0.2725 -0.0654 0.01635
|
|
1460000 -3308.1164 629.14947 -3937.2658 718.86315 27058.992 -31716.956 291.52847 -427.01939 0.97950766 0.27 -0.0648 0.0162
|
|
1465000 -3279.8089 668.43851 -3948.2474 733.51932 27031.317 -31714.676 309.7338 -83.703076 1.0042419 0.2675 -0.0642 0.01605
|
|
1470000 -3316.8721 637.19312 -3954.0652 747.13711 27015.603 -31718.919 295.25565 -131.95133 0.96713741 0.265 -0.0636 0.0159
|
|
1475000 -3267.1305 669.10933 -3936.2398 727.0273 27050.882 -31715.276 310.04463 -200.40096 0.98773182 0.2625 -0.063 0.01575
|
|
1480000 -3311.4089 632.36158 -3943.7705 711.69113 27055.13 -31711.868 293.01686 -564.2916 0.98597704 0.26 -0.0624 0.0156
|
|
1485000 -3370.8992 614.98511 -3985.8843 716.25606 27012.677 -31717.106 284.96514 -1152.0555 0.96643648 0.2575 -0.0618 0.01545
|
|
1490000 -3316.2643 659.4303 -3975.6946 744.0847 26995.285 -31717.531 305.55967 4.3045972 0.98839916 0.255 -0.0612 0.0153
|
|
1495000 -3360.1872 668.39547 -4028.5827 744.28234 26942.579 -31717.176 309.71385 -1252.1684 0.96534531 0.2525 -0.0606 0.01515
|
|
1500000 -3326.3318 638.7879 -3965.1197 758.04955 26991.261 -31716.676 295.99462 -13.148595 0.98586113 0.25 -0.06 0.015
|
|
1505000 -3250.5128 652.29139 -3902.8042 744.72901 27065.203 -31715.883 302.25172 564.89337 0.9960888 0.2475 -0.0594 0.01485
|
|
1510000 -3252.8168 657.31455 -3910.1313 811.14603 26988.54 -31712.044 304.5793 1521.0008 0.97842145 0.245 -0.0588 0.0147
|
|
1515000 -3316.7837 637.53421 -3954.3179 745.66597 27018.801 -31719.917 295.4137 238.94847 0.99386835 0.2425 -0.0582 0.01455
|
|
1520000 -3274.6659 648.36468 -3923.0306 741.42412 27047.357 -31714.808 300.4322 -108.56778 0.97443898 0.24 -0.0576 0.0144
|
|
1525000 -3278.2266 652.22271 -3930.4494 723.25013 27060.396 -31715.82 302.2199 89.183292 0.99392786 0.2375 -0.057 0.01425
|
|
1530000 -3283.4222 663.42341 -3946.8456 788.42033 26977.072 -31715.578 307.40995 1330.0915 1.0124443 0.235 -0.0564 0.0141
|
|
1535000 -3351.5323 626.10264 -3977.6349 818.78012 26917.274 -31715.602 290.11666 1376.4907 1.0093508 0.2325 -0.0558 0.01395
|
|
1540000 -3254.9616 656.52918 -3911.4908 752.87462 27052.95 -31719.112 304.21538 1303.0781 1.0186759 0.23 -0.0552 0.0138
|
|
1545000 -3305.9755 659.38948 -3965.365 734.4197 27011.688 -31714.258 305.54076 -608.17971 0.98770155 0.2275 -0.0546 0.01365
|
|
1550000 -3283.6001 650.78622 -3934.3863 715.15958 27067.596 -31719.348 301.55427 -511.11437 0.98252157 0.225 -0.054 0.0135
|
|
1555000 -3316.9715 624.19118 -3941.1627 758.97082 27015.112 -31716.947 289.23095 326.13082 0.98341442 0.2225 -0.0534 0.01335
|
|
1560000 -3314.566 633.83785 -3948.4038 697.29376 27068.576 -31716.013 293.70092 -130.08244 1.0265654 0.22 -0.0528 0.0132
|
|
1565000 -3312.6841 641.60797 -3954.2921 748.62558 27008.775 -31714.315 297.30135 -283.31049 0.97549729 0.2175 -0.0522 0.01305
|
|
1570000 -3272.4098 619.17008 -3891.5799 719.28368 27103.602 -31716.836 286.90433 -77.056614 0.98167507 0.215 -0.0516 0.0129
|
|
1575000 -3328.6112 634.66715 -3963.2784 797.89042 26954.044 -31716.557 294.08519 742.36583 0.97821622 0.2125 -0.051 0.01275
|
|
1580000 -3346.839 621.84933 -3968.6883 709.83506 27034.288 -31713.948 288.14581 -1111.2538 0.97424716 0.21 -0.0504 0.0126
|
|
1585000 -3248.6038 673.4271 -3922.0309 696.18999 27091.986 -31713.529 312.04535 -709.62483 0.98522469 0.2075 -0.0498 0.01245
|
|
1590000 -3308.4639 639.37584 -3947.8397 743.30005 27020.978 -31714.363 296.26705 -279.73715 0.97484698 0.205 -0.0492 0.0123
|
|
1595000 -3329.8877 649.55812 -3979.4458 702.84384 27032.069 -31716.36 300.98521 -1510.2883 0.97678091 0.2025 -0.0486 0.01215
|
|
1600000 -3292.354 662.27897 -3954.6329 775.40332 26984.964 -31717.39 306.87965 673.81116 0.9855796 0.2 -0.048 0.012
|
|
1605000 -3315.4101 629.98766 -3945.3977 717.94159 27048.515 -31713.143 291.91686 -301.8112 1.0009264 0.1975 -0.0474 0.01185
|
|
1610000 -3275.4657 658.57092 -3934.0366 715.95346 27057.985 -31710.751 305.16146 -603.47656 0.96953792 0.195 -0.0468 0.0117
|
|
1615000 -3285.5868 666.64007 -3952.2269 756.05821 27008.457 -31718.765 308.90045 330.55017 0.98556768 0.1925 -0.0462 0.01155
|
|
1620000 -3317.8609 640.24033 -3958.1012 752.94113 27000.029 -31713.803 296.66763 379.89085 0.98657781 0.19 -0.0456 0.0114
|
|
1625000 -3329.9371 624.91323 -3954.8503 686.10256 27073.07 -31715.906 289.56552 -1035.1056 0.99966536 0.1875 -0.045 0.01125
|
|
1630000 -3301.835 650.82574 -3952.6607 777.5543 26982.974 -31716.033 301.57258 1016.492 0.99648451 0.185 -0.0444 0.0111
|
|
1635000 -3296.4415 640.54523 -3936.9868 735.4715 27037.521 -31712.297 296.80891 -318.40304 0.97775334 0.1825 -0.0438 0.01095
|
|
1640000 -3310.2176 666.27575 -3976.4934 734.21075 27003.816 -31716.482 308.73164 -474.96967 0.99005044 0.18 -0.0432 0.0108
|
|
1645000 -3327.5225 647.73326 -3975.2557 772.36961 26966.417 -31716.081 300.13962 58.624678 0.96587474 0.1775 -0.0426 0.01065
|
|
1650000 -3321.3309 649.53534 -3970.8662 777.01324 26966.538 -31717.763 300.97465 108.71811 0.977065 0.175 -0.042 0.0105
|
|
1655000 -3403.4099 624.4219 -4027.8318 784.1127 26901.103 -31715.332 289.33786 68.508642 0.98072121 0.1725 -0.0414 0.01035
|
|
1660000 -3322.9984 664.06939 -3987.0678 731.71583 26995.436 -31716.834 307.70928 -332.14967 1.0025238 0.17 -0.0408 0.0102
|
|
1665000 -3230.6744 674.72794 -3905.4023 778.68595 27028.003 -31714.516 312.64812 1375.7415 0.99106584 0.1675 -0.0402 0.01005
|
|
1670000 -3290.79 637.69021 -3928.4802 700.32081 27081.091 -31712.466 295.48598 -1069.0971 0.96641143 0.165 -0.0396 0.0099
|
|
1675000 -3305.5875 621.22384 -3926.8113 695.99742 27090.166 -31715.288 287.85597 -1077.693 0.97177543 0.1625 -0.039 0.00975
|
|
1680000 -3268.9563 666.32635 -3935.2826 731.88233 27044.222 -31713.791 308.75509 -292.28331 0.97523238 0.16 -0.0384 0.0096
|
|
1685000 -3265.1149 639.41443 -3904.5293 721.62746 27086.503 -31716.035 296.28493 128.76044 0.99772509 0.1575 -0.0378 0.00945
|
|
1690000 -3326.8204 620.81306 -3947.6335 711.91766 27051.866 -31714.515 287.66563 -454.38876 0.98740179 0.155 -0.0372 0.0093
|
|
1695000 -3323.3897 684.06584 -4007.4555 744.82803 26961.661 -31715.201 316.97502 -679.14465 0.98094411 0.1525 -0.0366 0.00915
|
|
1700000 -3294.5706 653.01083 -3947.5814 781.85245 26983.199 -31713.887 302.58508 502.73081 0.97555506 0.15 -0.036 0.009
|
|
1705000 -3262.6576 685.19558 -3947.8532 757.26837 27012.265 -31718.135 317.49851 199.86853 0.97458873 0.1475 -0.0354 0.00885
|
|
1710000 -3255.8527 664.21235 -3920.065 703.16733 27091.894 -31717.024 307.77552 -355.94123 0.98084795 0.145 -0.0348 0.0087
|
|
1715000 -3287.5581 663.07942 -3950.6375 745.7211 27017.25 -31716.816 307.25056 114.0679 0.98657314 0.1425 -0.0342 0.00855
|
|
1720000 -3288.8458 658.50053 -3947.3463 690.29419 27077.889 -31717.344 305.12884 -1077.3116 0.98627147 0.14 -0.0336 0.0084
|
|
1725000 -3256.8223 656.34601 -3913.1683 768.47754 27032.602 -31715.721 304.1305 1023.5837 1.0029652 0.1375 -0.033 0.00825
|
|
1730000 -3346.7551 634.38611 -3981.1412 787.69666 26941.51 -31713.373 293.95496 464.32109 1.0083983 0.135 -0.0324 0.0081
|
|
1735000 -3294.4857 631.50013 -3925.9858 797.15264 26989.537 -31715.081 292.61769 835.64006 0.97238705 0.1325 -0.0318 0.00795
|
|
1740000 -3277.7412 645.9919 -3923.7331 727.45728 27061.304 -31714.776 299.33273 250.78941 0.9991219 0.13 -0.0312 0.0078
|
|
1745000 -3197.3765 716.79028 -3914.1668 734.244 27064.614 -31716.712 332.13851 19.166712 0.98333244 0.1275 -0.0306 0.00765
|
|
1750000 -3280.6313 622.07639 -3902.7076 700.86328 27106.933 -31712.398 288.25102 -658.71601 0.96809002 0.125 -0.03 0.0075
|
|
1755000 -3353.4925 658.66227 -4012.1548 757.72466 26942.913 -31715.245 305.20379 -343.411 0.98054785 0.1225 -0.0294 0.00735
|
|
1760000 -3269.008 691.45617 -3960.4641 748.05619 27002.818 -31713.225 320.39947 -167.78778 0.9720822 0.12 -0.0288 0.0072
|
|
1765000 -3312.1326 611.95973 -3924.0924 757.47097 27030.715 -31714.571 283.56327 594.93622 0.99970232 0.1175 -0.0282 0.00705
|
|
1770000 -3286.3959 628.16202 -3914.5579 717.36235 27083.618 -31717.665 291.07091 -696.94933 0.96376643 0.115 -0.0276 0.0069
|
|
1775000 -3349.2898 646.78418 -3996.0739 788.07114 26929.998 -31716.612 299.69985 582.27147 0.99837139 0.1125 -0.027 0.00675
|
|
1780000 -3347.1791 641.46049 -3988.6396 771.25773 26949.128 -31712.171 297.23301 78.03711 0.98201965 0.11 -0.0264 0.0066
|
|
1785000 -3399.4313 609.86503 -4009.2964 774.22094 26930.236 -31715.572 282.59265 18.158627 0.99130491 0.1075 -0.0258 0.00645
|
|
1790000 -3256.2797 680.01538 -3936.2951 772.26827 27002.742 -31713.66 315.09816 310.40267 0.97426571 0.105 -0.0252 0.0063
|
|
1795000 -3235.4884 688.93945 -3924.4278 732.98748 27057.009 -31716.446 319.2333 331.09084 1.0121548 0.1025 -0.0246 0.00615
|
|
1800000 -3219.9708 706.2187 -3926.1895 718.33138 27063.848 -31711.164 327.23997 -296.07765 0.98975934 0.1 -0.024 0.006
|
|
1805000 -3347.4225 630.49902 -3977.9215 790.79036 26943.342 -31714.525 292.15381 806.57337 0.98493764 0.0975 -0.0234 0.00585
|
|
1810000 -3316.95 672.66189 -3989.6119 701.96639 27021.379 -31715.012 311.69078 -1055.3668 0.98445711 0.095 -0.0228 0.0057
|
|
1815000 -3271.6474 640.25549 -3911.9029 731.4301 27070.097 -31714.358 296.67465 235.37666 1.0034769 0.0925 -0.0222 0.00555
|
|
1820000 -3268.5852 680.254 -3948.8392 698.09264 27066.868 -31716.458 315.20873 -1109.4344 0.96597756 0.09 -0.0216 0.0054
|
|
1825000 -3262.9465 630.22321 -3893.1697 726.12284 27094.819 -31716.584 292.026 581.49063 1.0165405 0.0875 -0.021 0.00525
|
|
1830000 -3325.4078 638.0573 -3963.4651 756.40841 26993.12 -31714.702 295.65608 457.52139 1.0060574 0.085 -0.0204 0.0051
|
|
1835000 -3290.2308 674.15556 -3964.3864 765.51879 26983.211 -31715.658 312.3829 413.34394 0.99030238 0.0825 -0.0198 0.00495
|
|
1840000 -3293.6063 667.63971 -3961.246 762.12518 26989.509 -31714.815 309.36366 251.72168 0.98152944 0.08 -0.0192 0.0048
|
|
1845000 -3284.2343 648.29591 -3932.5302 699.15751 27081.807 -31715.665 300.40034 -775.34257 0.98697792 0.0775 -0.0186 0.00465
|
|
1850000 -3318.1752 650.0401 -3968.2153 754.30022 26990.44 -31715.971 301.20854 31.798924 0.99366234 0.075 -0.018 0.0045
|
|
1855000 -3306.6157 643.15276 -3949.7685 706.55721 27057.479 -31715.55 298.01716 -517.28002 1.0016605 0.0725 -0.0174 0.00435
|
|
1860000 -3338.5777 667.1098 -4005.6875 791.29942 26914.244 -31714.244 309.11811 255.63501 0.9776517 0.07 -0.0168 0.0042
|
|
1865000 -3255.8144 682.49145 -3938.3059 787.02607 26989.795 -31716.255 316.24549 1264.0634 0.99887736 0.0675 -0.0162 0.00405
|
|
1870000 -3252.5858 652.25726 -3904.843 728.41299 27078.64 -31714.713 302.2359 -144.5641 0.96491991 0.065 -0.0156 0.0039
|
|
1875000 -3309.5832 657.30055 -3966.8837 757.25255 26988.913 -31716.067 304.57281 -98.604822 0.97743277 0.0625 -0.015 0.00375
|
|
1880000 -3291.493 627.19859 -3918.6916 813.07962 26981.192 -31715.581 290.62449 1806.5676 0.99104762 0.06 -0.0144 0.0036
|
|
1885000 -3281.941 687.05046 -3968.9915 763.18602 26982.454 -31716.979 318.358 417.67646 0.98625193 0.0575 -0.0138 0.00345
|
|
1890000 -3341.5498 656.97914 -3998.5289 745.15547 26970.163 -31715.423 304.42388 -504.08068 0.98243229 0.055 -0.0132 0.0033
|
|
1895000 -3301.6893 646.54019 -3948.2295 755.23573 27006.885 -31712.598 299.58679 376.14539 1.0048319 0.0525 -0.0126 0.00315
|
|
1900000 -3311.333 679.67795 -3991.011 789.29593 26931.648 -31715.122 314.9418 1037.345 1.0008807 0.05 -0.012 0.003
|
|
1905000 -3272.5003 668.40254 -3940.9029 718.08609 27055.948 -31716.781 309.71713 -286.48891 0.9881103 0.0475 -0.0114 0.00285
|
|
1910000 -3316.0584 632.02506 -3948.0835 717.60788 27049.658 -31715.89 292.86092 -677.83531 0.97723045 0.045 -0.0108 0.0027
|
|
1915000 -3290.6575 648.69049 -3939.348 758.99479 27016.633 -31716.858 300.58317 246.76601 0.96014992 0.0425 -0.0102 0.00255
|
|
1920000 -3337.0208 654.36708 -3991.3879 778.3941 26944.246 -31716.56 303.21353 139.89699 0.97481392 0.04 -0.0096 0.0024
|
|
1925000 -3308.835 651.31942 -3960.1544 747.1061 27005.987 -31715.946 301.80134 198.017 1.0050256 0.0375 -0.009 0.00225
|
|
1930000 -3267.2823 650.37412 -3917.6564 687.99454 27106.599 -31714.928 301.36332 -1038.4201 1.0011545 0.035 -0.0084 0.0021
|
|
1935000 -3236.5517 660.79742 -3897.3492 735.17944 27080.865 -31714.98 306.19315 447.84091 0.98014234 0.0325 -0.0078 0.00195
|
|
1940000 -3302.0749 666.44585 -3968.5207 714.39673 27032.752 -31716.425 308.81046 -473.87926 0.99447376 0.03 -0.0072 0.0018
|
|
1945000 -3289.2027 649.86308 -3939.0658 768.49924 27007.675 -31717.121 301.12651 762.21746 0.99009954 0.0275 -0.0066 0.00165
|
|
1950000 -3302.329 674.76941 -3977.0984 747.09562 26989.466 -31715.313 312.66734 54.832799 0.98726677 0.025 -0.006 0.0015
|
|
1955000 -3374.3031 630.83296 -4005.136 748.81361 26958.785 -31714.835 292.30855 -55.126833 1.0060118 0.0225 -0.0054 0.00135
|
|
1960000 -3310.8401 650.42767 -3961.2678 698.49943 27052.7 -31715.642 301.38813 -934.48079 0.99288724 0.02 -0.0048 0.0012
|
|
1965000 -3322.5064 642.37053 -3964.8769 716.05096 27034.95 -31717.88 297.6547 -665.83966 0.99509011 0.0175 -0.0042 0.00105
|
|
1970000 -3342.4338 651.08011 -3993.5139 736.17906 26984.325 -31715.44 301.69045 -270.5898 1.0014792 0.015 -0.0036 0.0009
|
|
1975000 -3214.2892 674.99303 -3889.2823 709.11194 27114.071 -31714.739 312.77096 -484.54747 0.97382166 0.0125 -0.003 0.00075
|
|
1980000 -3295.588 655.21711 -3950.8051 774.69267 26985.789 -31714.898 303.60741 87.748457 0.97621381 0.01 -0.0024 0.0006
|
|
1985000 -3294.657 629.82765 -3924.4846 768.55597 27021.837 -31717.283 291.84272 954.88617 1.0050703 0.0075 -0.0018 0.00045
|
|
1990000 -3257.912 660.54527 -3918.4573 722.75762 27072.838 -31716.199 306.07631 -423.44025 0.97598965 0.005 -0.0012 0.0003
|
|
1995000 -3329.3158 619.57927 -3948.8951 741.75692 27023.601 -31715.502 287.09393 82.743609 0.98909553 0.0025 -0.0006 0.00015
|
|
2000000 -3319.1334 640.84972 -3959.9831 743.80101 27008.342 -31715.397 296.95 -195.97682 0.9873309 0 -0 0
|
|
Loop time of 14386.5 on 12 procs for 2000000 steps with 1085 atoms
|
|
|
|
Performance: 12.011 ns/day, 1.998 hours/ns, 139.019 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 | 8939.1 | 9597.8 | 10349 | 389.2 | 66.71
|
|
Bond | 1.9775 | 2.2715 | 2.7731 | 13.6 | 0.02
|
|
Kspace | 2301.1 | 3048.8 | 3700.5 | 686.9 | 21.19
|
|
Neigh | 203.77 | 204.32 | 204.78 | 2.4 | 1.42
|
|
Comm | 578.49 | 636.33 | 664.79 | 122.0 | 4.42
|
|
Output | 0.088503 | 0.089486 | 0.096517 | 0.7 | 0.00
|
|
Modify | 626.56 | 700.4 | 854.45 | 325.4 | 4.87
|
|
Other | | 196.4 | | | 1.37
|
|
|
|
Nlocal: 90.4167 ave 102 max 80 min
|
|
Histogram: 1 2 0 3 0 2 1 1 1 1
|
|
Nghost: 3928.08 ave 3982 max 3886 min
|
|
Histogram: 2 1 2 1 1 1 2 0 0 2
|
|
Neighs: 0.833333 ave 9 max 0 min
|
|
Histogram: 10 1 0 0 0 0 0 0 0 1
|
|
|
|
Total # of neighbors = 10
|
|
Ave neighs/atom = 0.0092165899
|
|
Ave special neighs/atom = 2.0092166
|
|
Neighbor list builds = 80758
|
|
Dangerous builds = 0
|
|
|
|
unfix ADAPT
|
|
|
|
# we don't want to evaluate the forward difference on the last point (lambda < 0)
|
|
# so we simulate at 0.002 and perturb to 0.0
|
|
variable lambda equal 0.002
|
|
pair_coeff 1 3 lj/cut/tip4p/long/soft 0.1036 3.3279 ${lambda} # C4H Ow
|
|
pair_coeff 1 3 lj/cut/tip4p/long/soft 0.1036 3.3279 0.002
|
|
pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 ${lambda} # C4H Hw
|
|
pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 0.002
|
|
pair_coeff 2 3 lj/cut/tip4p/long/soft 0.0699 2.8126 ${lambda} # H Ow
|
|
pair_coeff 2 3 lj/cut/tip4p/long/soft 0.0699 2.8126 0.002
|
|
pair_coeff 2 4 lj/cut/tip4p/long/soft 0.0000 1.0000 ${lambda} # H Hw
|
|
pair_coeff 2 4 lj/cut/tip4p/long/soft 0.0000 1.0000 0.002
|
|
|
|
variable q1 equal -0.24*v_lambda
|
|
variable q2 equal 0.06*v_lambda
|
|
|
|
set type 1 charge ${q1}
|
|
set type 1 charge -0.00048
|
|
Setting atom values ...
|
|
1 settings made for charge
|
|
set type 2 charge ${q2}
|
|
set type 2 charge 0.00012
|
|
Setting atom values ...
|
|
4 settings made for charge
|
|
|
|
run 100000
|
|
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) = 0.28572351
|
|
grid = 15 15 15
|
|
stencil order = 5
|
|
estimated absolute RMS force accuracy = 0.014544297
|
|
estimated relative force accuracy = 4.3799718e-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
|
|
Per MPI rank memory allocation (min/avg/max) = 12.16 | 12.17 | 12.19 Mbytes
|
|
Step TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Density v_lambda v_q1 v_q2
|
|
2000000 -3319.1328 640.84972 -3959.9825 743.79732 27025.601 -31732.651 296.95 -153.27227 0.9873309 0.002 -0.00048 0.00012
|
|
2005000 -3283.8996 685.33413 -3969.2337 764.928 26993.84 -31730.689 317.5627 225.99264 0.97794586 0.002 -0.00048 0.00012
|
|
2010000 -3227.9075 692.45046 -3920.3579 798.82986 27008.309 -31729.352 320.86019 1561.2012 0.99509268 0.002 -0.00048 0.00012
|
|
2015000 -3255.238 668.8117 -3924.0497 753.37151 27054.962 -31734.297 309.90672 407.50637 0.99083174 0.002 -0.00048 0.00012
|
|
2020000 -3340.1741 625.58467 -3965.7587 710.42424 27052.685 -31731.31 289.87665 -979.40495 0.98006179 0.002 -0.00048 0.00012
|
|
2025000 -3350.103 639.39311 -3989.4961 744.84072 26996.29 -31733.423 296.27505 -296.42087 0.99515417 0.002 -0.00048 0.00012
|
|
2030000 -3288.7885 657.77484 -3946.5633 753.00498 27027.542 -31729.781 304.79258 264.89611 0.9951047 0.002 -0.00048 0.00012
|
|
2035000 -3261.5263 667.85244 -3929.3787 719.06031 27082.814 -31733.01 309.46223 -280.77376 0.98490386 0.002 -0.00048 0.00012
|
|
2040000 -3316.5843 633.08448 -3949.6688 767.42405 27013.876 -31733.03 293.35183 816.43931 1.0050073 0.002 -0.00048 0.00012
|
|
2045000 -3352.3827 636.19373 -3988.5764 730.4996 27013.807 -31734.426 294.79256 -543.47035 0.98951055 0.002 -0.00048 0.00012
|
|
2050000 -3238.0335 658.23704 -3896.2705 653.08945 27184.713 -31736.008 305.00675 -1029.0772 0.9934289 0.002 -0.00048 0.00012
|
|
2055000 -3274.7515 657.54245 -3932.2939 737.73204 27060.292 -31732.359 304.6849 -195.91627 0.9670004 0.002 -0.00048 0.00012
|
|
2060000 -3371.8161 616.58527 -3988.4014 794.03472 26948.692 -31733.986 285.7066 639.16124 0.98880156 0.002 -0.00048 0.00012
|
|
2065000 -3298.1579 639.17893 -3937.3369 712.31161 27080.323 -31732.063 296.17581 -732.97393 0.97558207 0.002 -0.00048 0.00012
|
|
2070000 -3282.1355 637.68976 -3919.8253 659.11964 27150.124 -31731.592 295.48577 -1430.5926 0.98912072 0.002 -0.00048 0.00012
|
|
2075000 -3323.0139 645.70249 -3968.7164 671.66928 27088.865 -31730.74 299.19863 -1462.3479 0.99867179 0.002 -0.00048 0.00012
|
|
2080000 -3335.7423 628.95934 -3964.7016 753.12081 27012.893 -31732.278 291.44036 148.03744 1.0018533 0.002 -0.00048 0.00012
|
|
2085000 -3288.8582 643.18974 -3932.0479 756.71452 27039.719 -31730.657 298.03429 704.64446 1.0067855 0.002 -0.00048 0.00012
|
|
2090000 -3329.7017 657.07256 -3986.7743 756.24602 26987.371 -31731.456 304.46717 624.24229 1.0321373 0.002 -0.00048 0.00012
|
|
2095000 -3326.2775 602.99404 -3929.2715 749.8592 27051.296 -31732.523 279.40885 21.760593 0.97296422 0.002 -0.00048 0.00012
|
|
2100000 -3274.713 637.87108 -3912.5841 732.65727 27083.78 -31732.17 295.56979 240.14235 1.0031674 0.002 -0.00048 0.00012
|
|
Loop time of 725.602 on 12 procs for 100000 steps with 1085 atoms
|
|
|
|
Performance: 11.907 ns/day, 2.016 hours/ns, 137.817 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 | 462 | 493.8 | 523.25 | 84.9 | 68.05
|
|
Bond | 0.1041 | 0.11809 | 0.14113 | 2.9 | 0.02
|
|
Kspace | 114.69 | 143.72 | 174.97 | 155.9 | 19.81
|
|
Neigh | 10.303 | 10.323 | 10.344 | 0.4 | 1.42
|
|
Comm | 28.859 | 32.028 | 33.623 | 28.9 | 4.41
|
|
Output | 0.004334 | 0.0043786 | 0.004731 | 0.2 | 0.00
|
|
Modify | 31.512 | 35.46 | 43.609 | 76.4 | 4.89
|
|
Other | | 10.15 | | | 1.40
|
|
|
|
Nlocal: 90.4167 ave 100 max 74 min
|
|
Histogram: 1 0 1 0 1 2 0 3 2 2
|
|
Nghost: 3965.08 ave 4046 max 3914 min
|
|
Histogram: 2 1 1 2 4 0 0 1 0 1
|
|
Neighs: 0.833333 ave 10 max 0 min
|
|
Histogram: 11 0 0 0 0 0 0 0 0 1
|
|
|
|
Total # of neighbors = 10
|
|
Ave neighs/atom = 0.0092165899
|
|
Ave special neighs/atom = 2.0092166
|
|
Neighbor list builds = 4040
|
|
Dangerous builds = 0
|
|
|
|
# write_restart restart.*.lmp
|
|
write_data data.*.lmp
|
|
System init for write_data ...
|
|
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) = 0.28614108
|
|
grid = 15 15 15
|
|
stencil order = 5
|
|
estimated absolute RMS force accuracy = 0.01431379
|
|
estimated relative force accuracy = 4.3105553e-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: 4:23:20
|