shorten example and do not print CPU time output to avoid false positives when comparing
This commit is contained in:
Axel Kohlmeyer
@ -72,9 +72,9 @@ fix DTINV all drude/transform/inverse
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fix ICECUBE all momentum 1000 linear 1 1 1
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thermo_style custom step time cpu etotal ke pe ebond eangle evdwl ecoul elong &
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thermo_style custom step etotal ke pe ebond eangle evdwl ecoul elong &
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press vol density c_TATOM c_TDRUDE[1] c_TDRUDE[2]
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thermo 10
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thermo 50
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run 2000
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run 500
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@ -0,0 +1,200 @@
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LAMMPS (24 Aug 2020)
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using 1 OpenMP thread(s) per MPI task
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# created by fftool
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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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dihedral_style opls
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special_bonds lj/coul 0.0 0.0 0.5
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pair_style hybrid/overlay lj/cut/coul/long 8.0 8.0 thole 2.600 8.0 coul/tt 4 8.0
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pair_modify tail yes
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kspace_style pppm 1.0e-5
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read_data data.ethylene_glycol
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Reading data file ...
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orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.000000 35.000000 35.000000)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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2800 atoms
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scanning bonds ...
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2 = max bonds/atom
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scanning angles ...
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6 = max angles/atom
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scanning dihedrals ...
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9 = max dihedrals/atom
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reading bonds ...
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2600 bonds
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reading angles ...
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2800 angles
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reading dihedrals ...
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3000 dihedrals
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Finding 1-2 1-3 1-4 neighbors ...
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special bond factors lj: 0.0 0.0 0.5
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special bond factors coul: 0.0 0.0 0.5
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5 = max # of 1-2 neighbors
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6 = max # of 1-3 neighbors
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10 = max # of 1-4 neighbors
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13 = max # of special neighbors
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special bonds CPU = 0.002 seconds
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read_data CPU = 0.023 seconds
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pair_coeff 1 1 lj/cut/coul/long 0.057289 3.500000 # CTO CTO ~
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pair_coeff 1 2 lj/cut/coul/long 0.091945 3.304542 # CTO OHG ~
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pair_coeff 1 3 lj/cut/coul/long 0.038625 2.958040 # CTO H1O ~
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pair_coeff 1 4 lj/cut/coul/long 0.000000 0.000000 # CTO HOG ~
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pair_coeff 2 2 lj/cut/coul/long 0.147565 3.120000 # OHG OHG ~
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pair_coeff 2 3 lj/cut/coul/long 0.061990 2.792848 # OHG H1O ~
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pair_coeff 2 4 lj/cut/coul/long 0.000000 0.000000 # OHG HOG ~
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pair_coeff 3 3 lj/cut/coul/long 0.026041 2.500000 # H1O H1O ~
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pair_coeff 3 4 lj/cut/coul/long 0.000000 0.000000 # H1O HOG ~
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pair_coeff 4 4 lj/cut/coul/long 0.000000 0.000000 # HOG HOG ~
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pair_coeff * 5* lj/cut/coul/long 0.000000 0.000000
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pair_coeff 1 1 thole 1.662
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pair_coeff 1 2 thole 1.561
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pair_coeff 1 5 thole 1.662
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pair_coeff 1 6 thole 1.561
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pair_coeff 2 2 thole 1.467
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pair_coeff 2 5 thole 1.561
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pair_coeff 2 6 thole 1.467
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pair_coeff 5 5 thole 1.662
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pair_coeff 5 6 thole 1.561
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pair_coeff 6 6 thole 1.467
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pair_coeff 2 4 coul/tt 4.5 1.0
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pair_coeff 4 6 coul/tt 4.5 1.0
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pair_coeff 1 4 coul/tt 4.5 1.0
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pair_coeff 4 5 coul/tt 4.5 1.0
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group ATOMS type 1 2 3 4
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2000 atoms in group ATOMS
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group CORES type 1 2
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800 atoms in group CORES
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group DRUDES type 5 6
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800 atoms in group DRUDES
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fix DRUDE all drude C C N N D D
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fix SHAKE ATOMS shake 0.0001 20 0 b 3 4
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400 = # of size 2 clusters
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400 = # of size 3 clusters
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0 = # of size 4 clusters
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0 = # of frozen angles
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find clusters CPU = 0.001 seconds
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neighbor 2.0 bin
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timestep 1.0
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variable TK equal 298.0
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variable TDK equal 1.0
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variable PBAR equal 1.0
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comm_modify vel yes
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velocity ATOMS create ${TK} 12345
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velocity ATOMS create 298 12345
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compute TATOM ATOMS temp
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compute TDRUDE all temp/drude
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fix DTDIR all drude/transform/direct
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fix TSTAT ATOMS npt temp ${TK} ${TK} 200 iso ${PBAR} ${PBAR} 1000
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fix TSTAT ATOMS npt temp 298 ${TK} 200 iso ${PBAR} ${PBAR} 1000
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fix TSTAT ATOMS npt temp 298 298 200 iso ${PBAR} ${PBAR} 1000
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fix TSTAT ATOMS npt temp 298 298 200 iso 1 ${PBAR} 1000
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fix TSTAT ATOMS npt temp 298 298 200 iso 1 1 1000
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fix_modify TSTAT temp TATOM press thermo_press
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WARNING: Temperature for fix modify is not for group all (src/fix_nh.cpp:1428)
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fix TSTDR DRUDES nvt temp ${TDK} ${TDK} 50
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fix TSTDR DRUDES nvt temp 1 ${TDK} 50
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fix TSTDR DRUDES nvt temp 1 1 50
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fix DTINV all drude/transform/inverse
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fix ICECUBE all momentum 1000 linear 1 1 1
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thermo_style custom step etotal ke pe ebond eangle evdwl ecoul elong press vol density c_TATOM c_TDRUDE[1] c_TDRUDE[2]
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thermo 50
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run 500
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PPPM initialization ...
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using 12-bit tables for long-range coulomb (src/kspace.cpp:328)
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G vector (1/distance) = 0.41206781
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grid = 54 54 54
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stencil order = 5
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estimated absolute RMS force accuracy = 0.0040479865
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estimated relative force accuracy = 1.2190391e-05
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using double precision FFTW3
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3d grid and FFT values/proc = 250047 157464
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Rebuild special list taking Drude particles into account
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Old max number of 1-2 to 1-4 neighbors: 13
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New max number of 1-2 to 1-4 neighbors: 13 (+0)
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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 = 10
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ghost atom cutoff = 10
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binsize = 5, bins = 7 7 7
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3 neighbor lists, perpetual/occasional/extra = 3 0 0
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(1) pair lj/cut/coul/long, 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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(2) pair thole, perpetual, skip from (1)
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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) pair coul/tt, perpetual, skip from (1)
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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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Per MPI rank memory allocation (min/avg/max) = 39.43 | 39.43 | 39.43 Mbytes
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Step TotEng KinEng PotEng E_bond E_angle E_vdwl E_coul E_long Press Volume Density c_TATOM c_TDRUDE[1] c_TDRUDE[2]
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0 2707.9246 1420.362 1287.5627 1474.8647 30.734202 -461.31379 540022.21 -539778.93 -9408.4231 42875 0.48077588 298 294.34401 6.9394757
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50 1418.4664 1249.502 168.96443 309.99547 480.01554 -495.04808 539716.53 -540017.02 3344.2851 42776.949 0.48187789 252.07241 255.56807 12.841403
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100 1391.631 1287.2692 104.36186 333.86636 427.43215 -456.38003 539638.17 -540023.61 -3962.1786 42668.283 0.48310512 265.74273 268.23371 3.3477444
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150 1404.7861 1334.1949 70.591169 285.69315 480.49154 -340.69071 539518.01 -540045.75 -2082.9182 42395.713 0.48621109 274.19438 278.9463 1.6008228
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200 1425.8199 1378.4982 47.321668 460.35813 459.3409 -415.44782 539411.67 -540044.6 6205.8012 42117.045 0.48942811 284.32248 288.46225 1.1474711
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250 1451.5312 1408.0791 43.452124 376.36315 598.2256 -302.5574 539235.03 -540053.8 -3523.5224 41843.302 0.49263001 290.29735 294.90585 0.66499891
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300 1460.3317 1532.45 -72.118296 394.63946 561.19451 -334.56109 539192.83 -540050.12 4984.7253 41569.486 0.49587493 316.03909 320.8862 0.85911251
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350 1465.3219 1564.1529 -98.830958 418.42916 585.9688 -296.62501 539077.24 -540036.78 740.62275 41386.895 0.49806264 322.55774 327.69261 0.54088355
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400 1446.0613 1528.77 -82.708678 414.47172 582.41623 -279.89537 539064.81 -540045.35 -1758.0709 41241.935 0.49981326 314.95112 320.11103 0.86624717
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450 1411.6647 1569.3338 -157.66914 380.54196 668.12309 -290.80881 538968.32 -540032.63 3122.7219 41154.153 0.50087936 323.38401 328.46391 1.1709084
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500 1366.0173 1653.6398 -287.62246 433.22615 598.36853 -281.95956 538837.44 -540025.77 -2920.9274 41080.823 0.50177344 340.53461 346.03932 1.3737011
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Loop time of 21.2526 on 1 procs for 500 steps with 2800 atoms
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Performance: 2.033 ns/day, 11.807 hours/ns, 23.526 timesteps/s
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99.8% CPU use with 1 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 | 5.0143 | 5.0143 | 5.0143 | 0.0 | 23.59
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Bond | 0.34285 | 0.34285 | 0.34285 | 0.0 | 1.61
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Kspace | 7.6454 | 7.6454 | 7.6454 | 0.0 | 35.97
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Neigh | 0.36282 | 0.36282 | 0.36282 | 0.0 | 1.71
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Comm | 0.035159 | 0.035159 | 0.035159 | 0.0 | 0.17
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Output | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.00
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Modify | 7.8451 | 7.8451 | 7.8451 | 0.0 | 36.91
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Other | | 0.006337 | | | 0.03
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Nlocal: 2800.00 ave 2800 max 2800 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 6816.00 ave 6816 max 6816 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 446966.0 ave 446966 max 446966 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 446966
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Ave neighs/atom = 159.63071
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Ave special neighs/atom = 11.714286
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Neighbor list builds = 28
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Dangerous builds = 0
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Total wall time: 0:00:21
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@ -0,0 +1,200 @@
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LAMMPS (24 Aug 2020)
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using 1 OpenMP thread(s) per MPI task
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# created by fftool
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||||
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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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dihedral_style opls
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special_bonds lj/coul 0.0 0.0 0.5
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pair_style hybrid/overlay lj/cut/coul/long 8.0 8.0 thole 2.600 8.0 coul/tt 4 8.0
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pair_modify tail yes
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kspace_style pppm 1.0e-5
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read_data data.ethylene_glycol
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Reading data file ...
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orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.000000 35.000000 35.000000)
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1 by 2 by 2 MPI processor grid
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reading atoms ...
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2800 atoms
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scanning bonds ...
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||||
2 = max bonds/atom
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scanning angles ...
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6 = max angles/atom
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scanning dihedrals ...
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9 = max dihedrals/atom
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reading bonds ...
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2600 bonds
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reading angles ...
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2800 angles
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reading dihedrals ...
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3000 dihedrals
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Finding 1-2 1-3 1-4 neighbors ...
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special bond factors lj: 0.0 0.0 0.5
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special bond factors coul: 0.0 0.0 0.5
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5 = max # of 1-2 neighbors
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6 = max # of 1-3 neighbors
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10 = max # of 1-4 neighbors
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13 = max # of special neighbors
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special bonds CPU = 0.001 seconds
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read_data CPU = 0.010 seconds
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pair_coeff 1 1 lj/cut/coul/long 0.057289 3.500000 # CTO CTO ~
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pair_coeff 1 2 lj/cut/coul/long 0.091945 3.304542 # CTO OHG ~
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pair_coeff 1 3 lj/cut/coul/long 0.038625 2.958040 # CTO H1O ~
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pair_coeff 1 4 lj/cut/coul/long 0.000000 0.000000 # CTO HOG ~
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pair_coeff 2 2 lj/cut/coul/long 0.147565 3.120000 # OHG OHG ~
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pair_coeff 2 3 lj/cut/coul/long 0.061990 2.792848 # OHG H1O ~
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pair_coeff 2 4 lj/cut/coul/long 0.000000 0.000000 # OHG HOG ~
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pair_coeff 3 3 lj/cut/coul/long 0.026041 2.500000 # H1O H1O ~
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pair_coeff 3 4 lj/cut/coul/long 0.000000 0.000000 # H1O HOG ~
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pair_coeff 4 4 lj/cut/coul/long 0.000000 0.000000 # HOG HOG ~
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pair_coeff * 5* lj/cut/coul/long 0.000000 0.000000
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pair_coeff 1 1 thole 1.662
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pair_coeff 1 2 thole 1.561
|
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pair_coeff 1 5 thole 1.662
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pair_coeff 1 6 thole 1.561
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pair_coeff 2 2 thole 1.467
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pair_coeff 2 5 thole 1.561
|
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pair_coeff 2 6 thole 1.467
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pair_coeff 5 5 thole 1.662
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pair_coeff 5 6 thole 1.561
|
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pair_coeff 6 6 thole 1.467
|
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pair_coeff 2 4 coul/tt 4.5 1.0
|
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pair_coeff 4 6 coul/tt 4.5 1.0
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pair_coeff 1 4 coul/tt 4.5 1.0
|
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pair_coeff 4 5 coul/tt 4.5 1.0
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|
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group ATOMS type 1 2 3 4
|
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2000 atoms in group ATOMS
|
||||
group CORES type 1 2
|
||||
800 atoms in group CORES
|
||||
group DRUDES type 5 6
|
||||
800 atoms in group DRUDES
|
||||
|
||||
fix DRUDE all drude C C N N D D
|
||||
|
||||
fix SHAKE ATOMS shake 0.0001 20 0 b 3 4
|
||||
400 = # of size 2 clusters
|
||||
400 = # of size 3 clusters
|
||||
0 = # of size 4 clusters
|
||||
0 = # of frozen angles
|
||||
find clusters CPU = 0.000 seconds
|
||||
|
||||
neighbor 2.0 bin
|
||||
|
||||
timestep 1.0
|
||||
|
||||
variable TK equal 298.0
|
||||
variable TDK equal 1.0
|
||||
variable PBAR equal 1.0
|
||||
|
||||
comm_modify vel yes
|
||||
velocity ATOMS create ${TK} 12345
|
||||
velocity ATOMS create 298 12345
|
||||
|
||||
compute TATOM ATOMS temp
|
||||
compute TDRUDE all temp/drude
|
||||
|
||||
fix DTDIR all drude/transform/direct
|
||||
fix TSTAT ATOMS npt temp ${TK} ${TK} 200 iso ${PBAR} ${PBAR} 1000
|
||||
fix TSTAT ATOMS npt temp 298 ${TK} 200 iso ${PBAR} ${PBAR} 1000
|
||||
fix TSTAT ATOMS npt temp 298 298 200 iso ${PBAR} ${PBAR} 1000
|
||||
fix TSTAT ATOMS npt temp 298 298 200 iso 1 ${PBAR} 1000
|
||||
fix TSTAT ATOMS npt temp 298 298 200 iso 1 1 1000
|
||||
fix_modify TSTAT temp TATOM press thermo_press
|
||||
WARNING: Temperature for fix modify is not for group all (src/fix_nh.cpp:1428)
|
||||
fix TSTDR DRUDES nvt temp ${TDK} ${TDK} 50
|
||||
fix TSTDR DRUDES nvt temp 1 ${TDK} 50
|
||||
fix TSTDR DRUDES nvt temp 1 1 50
|
||||
fix DTINV all drude/transform/inverse
|
||||
|
||||
fix ICECUBE all momentum 1000 linear 1 1 1
|
||||
|
||||
thermo_style custom step etotal ke pe ebond eangle evdwl ecoul elong press vol density c_TATOM c_TDRUDE[1] c_TDRUDE[2]
|
||||
thermo 50
|
||||
|
||||
run 500
|
||||
PPPM initialization ...
|
||||
using 12-bit tables for long-range coulomb (src/kspace.cpp:328)
|
||||
G vector (1/distance) = 0.41206781
|
||||
grid = 54 54 54
|
||||
stencil order = 5
|
||||
estimated absolute RMS force accuracy = 0.0040479865
|
||||
estimated relative force accuracy = 1.2190391e-05
|
||||
using double precision FFTW3
|
||||
3d grid and FFT values/proc = 81648 40824
|
||||
Rebuild special list taking Drude particles into account
|
||||
Old max number of 1-2 to 1-4 neighbors: 13
|
||||
New max number of 1-2 to 1-4 neighbors: 13 (+0)
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 10 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 10
|
||||
ghost atom cutoff = 10
|
||||
binsize = 5, bins = 7 7 7
|
||||
3 neighbor lists, perpetual/occasional/extra = 3 0 0
|
||||
(1) pair lj/cut/coul/long, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
(2) pair thole, perpetual, skip from (1)
|
||||
attributes: half, newton on
|
||||
pair build: skip
|
||||
stencil: none
|
||||
bin: none
|
||||
(3) pair coul/tt, perpetual, skip from (1)
|
||||
attributes: half, newton on
|
||||
pair build: skip
|
||||
stencil: none
|
||||
bin: none
|
||||
Per MPI rank memory allocation (min/avg/max) = 21.28 | 21.36 | 21.43 Mbytes
|
||||
Step TotEng KinEng PotEng E_bond E_angle E_vdwl E_coul E_long Press Volume Density c_TATOM c_TDRUDE[1] c_TDRUDE[2]
|
||||
0 2707.9246 1420.362 1287.5627 1474.8647 30.734202 -461.31379 540022.21 -539778.93 -9408.4231 42875 0.48077588 298 294.34401 6.9394757
|
||||
50 1418.4665 1249.502 168.96445 309.99547 480.01554 -495.04808 539716.53 -540017.02 3344.2849 42776.949 0.48187789 252.07241 255.56807 12.841403
|
||||
100 1391.631 1287.2692 104.36189 333.86638 427.43215 -456.38003 539638.17 -540023.61 -3962.1786 42668.283 0.48310512 265.74272 268.23371 3.3477454
|
||||
150 1404.786 1334.1949 70.59104 285.69317 480.49154 -340.6907 539518.01 -540045.75 -2082.9181 42395.713 0.48621109 274.19439 278.9463 1.6008224
|
||||
200 1425.8201 1378.4982 47.32185 460.35819 459.34089 -415.44783 539411.67 -540044.6 6205.8014 42117.045 0.48942811 284.32247 288.46225 1.1474763
|
||||
250 1451.5312 1408.0791 43.45212 376.3631 598.22557 -302.55737 539235.03 -540053.8 -3523.5218 41843.302 0.49263001 290.29734 294.90584 0.66500219
|
||||
300 1460.3316 1532.4498 -72.118238 394.63949 561.1946 -334.56112 539192.83 -540050.12 4984.7226 41569.486 0.49587493 316.03906 320.88617 0.85911374
|
||||
350 1465.322 1564.1496 -98.827597 418.43029 585.96947 -296.62447 539077.24 -540036.78 740.63702 41386.895 0.49806264 322.55705 327.69192 0.54088385
|
||||
400 1446.0613 1528.7739 -82.712576 414.46626 582.41806 -279.89551 539064.81 -540045.35 -1758.0964 41241.935 0.49981326 314.95192 320.11185 0.86625313
|
||||
450 1411.6627 1569.3001 -157.63739 380.53709 668.13885 -290.80678 538968.36 -540032.62 3122.8773 41154.153 0.50087936 323.37686 328.45689 1.170821
|
||||
500 1366.0164 1653.6078 -287.59139 433.23854 598.39638 -281.95272 538837.43 -540025.77 -2921.1108 41080.827 0.50177339 340.52802 346.03257 1.3738053
|
||||
Loop time of 8.54338 on 4 procs for 500 steps with 2800 atoms
|
||||
|
||||
Performance: 5.057 ns/day, 4.746 hours/ns, 58.525 timesteps/s
|
||||
96.8% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.1432 | 1.2405 | 1.3019 | 5.3 | 14.52
|
||||
Bond | 0.085337 | 0.091544 | 0.097553 | 1.4 | 1.07
|
||||
Kspace | 4.3889 | 4.4519 | 4.5415 | 2.6 | 52.11
|
||||
Neigh | 0.098468 | 0.098565 | 0.098639 | 0.0 | 1.15
|
||||
Comm | 0.090891 | 0.096061 | 0.102 | 1.3 | 1.12
|
||||
Output | 0.00051045 | 0.00081128 | 0.0016632 | 0.0 | 0.01
|
||||
Modify | 2.549 | 2.5525 | 2.5554 | 0.1 | 29.88
|
||||
Other | | 0.01154 | | | 0.14
|
||||
|
||||
Nlocal: 700.000 ave 721 max 665 min
|
||||
Histogram: 1 0 0 0 0 0 1 0 1 1
|
||||
Nghost: 4229.75 ave 4342 max 4122 min
|
||||
Histogram: 1 1 0 0 0 0 0 1 0 1
|
||||
Neighs: 111742.0 ave 117831 max 101992 min
|
||||
Histogram: 1 0 0 0 0 1 0 0 0 2
|
||||
|
||||
Total # of neighbors = 446967
|
||||
Ave neighs/atom = 159.63107
|
||||
Ave special neighs/atom = 11.714286
|
||||
Neighbor list builds = 28
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:08
|
||||
@ -1,389 +0,0 @@
|
||||
LAMMPS (24 Aug 2020)
|
||||
# created by fftool
|
||||
|
||||
units real
|
||||
boundary p p p
|
||||
|
||||
atom_style full
|
||||
bond_style harmonic
|
||||
angle_style harmonic
|
||||
dihedral_style opls
|
||||
|
||||
special_bonds lj/coul 0.0 0.0 0.5
|
||||
|
||||
pair_style hybrid/overlay lj/cut/coul/long 8.0 8.0 thole 2.600 8.0 coul/tt 4 8.0
|
||||
pair_modify tail yes
|
||||
kspace_style pppm 1.0e-5
|
||||
|
||||
read_data data.ethylene_glycol
|
||||
Reading data file ...
|
||||
orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.000000 35.000000 35.000000)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
2800 atoms
|
||||
scanning bonds ...
|
||||
2 = max bonds/atom
|
||||
scanning angles ...
|
||||
6 = max angles/atom
|
||||
scanning dihedrals ...
|
||||
9 = max dihedrals/atom
|
||||
reading bonds ...
|
||||
2600 bonds
|
||||
reading angles ...
|
||||
2800 angles
|
||||
reading dihedrals ...
|
||||
3000 dihedrals
|
||||
Finding 1-2 1-3 1-4 neighbors ...
|
||||
special bond factors lj: 0.0 0.0 0.5
|
||||
special bond factors coul: 0.0 0.0 0.5
|
||||
5 = max # of 1-2 neighbors
|
||||
6 = max # of 1-3 neighbors
|
||||
10 = max # of 1-4 neighbors
|
||||
13 = max # of special neighbors
|
||||
special bonds CPU = 0.001 seconds
|
||||
read_data CPU = 0.012 seconds
|
||||
|
||||
pair_coeff 1 1 lj/cut/coul/long 0.057289 3.500000 # CTO CTO ~
|
||||
pair_coeff 1 2 lj/cut/coul/long 0.091945 3.304542 # CTO OHG ~
|
||||
pair_coeff 1 3 lj/cut/coul/long 0.038625 2.958040 # CTO H1O ~
|
||||
pair_coeff 1 4 lj/cut/coul/long 0.000000 0.000000 # CTO HOG ~
|
||||
pair_coeff 2 2 lj/cut/coul/long 0.147565 3.120000 # OHG OHG ~
|
||||
pair_coeff 2 3 lj/cut/coul/long 0.061990 2.792848 # OHG H1O ~
|
||||
pair_coeff 2 4 lj/cut/coul/long 0.000000 0.000000 # OHG HOG ~
|
||||
pair_coeff 3 3 lj/cut/coul/long 0.026041 2.500000 # H1O H1O ~
|
||||
pair_coeff 3 4 lj/cut/coul/long 0.000000 0.000000 # H1O HOG ~
|
||||
pair_coeff 4 4 lj/cut/coul/long 0.000000 0.000000 # HOG HOG ~
|
||||
pair_coeff * 5* lj/cut/coul/long 0.000000 0.000000
|
||||
pair_coeff 1 1 thole 1.662
|
||||
pair_coeff 1 2 thole 1.561
|
||||
pair_coeff 1 5 thole 1.662
|
||||
pair_coeff 1 6 thole 1.561
|
||||
pair_coeff 2 2 thole 1.467
|
||||
pair_coeff 2 5 thole 1.561
|
||||
pair_coeff 2 6 thole 1.467
|
||||
pair_coeff 5 5 thole 1.662
|
||||
pair_coeff 5 6 thole 1.561
|
||||
pair_coeff 6 6 thole 1.467
|
||||
pair_coeff 2 4 coul/tt 4.5 1.0
|
||||
pair_coeff 4 6 coul/tt 4.5 1.0
|
||||
pair_coeff 1 4 coul/tt 4.5 1.0
|
||||
pair_coeff 4 5 coul/tt 4.5 1.0
|
||||
|
||||
group ATOMS type 1 2 3 4
|
||||
2000 atoms in group ATOMS
|
||||
group CORES type 1 2
|
||||
800 atoms in group CORES
|
||||
group DRUDES type 5 6
|
||||
800 atoms in group DRUDES
|
||||
|
||||
fix DRUDE all drude C C N N D D
|
||||
|
||||
fix SHAKE ATOMS shake 0.0001 20 0 b 3 4
|
||||
400 = # of size 2 clusters
|
||||
400 = # of size 3 clusters
|
||||
0 = # of size 4 clusters
|
||||
0 = # of frozen angles
|
||||
find clusters CPU = 0.001 seconds
|
||||
|
||||
neighbor 2.0 bin
|
||||
|
||||
timestep 1.0
|
||||
|
||||
variable TK equal 298.0
|
||||
variable TDK equal 1.0
|
||||
variable PBAR equal 1.0
|
||||
|
||||
comm_modify vel yes
|
||||
velocity ATOMS create ${TK} 12345
|
||||
velocity ATOMS create 298 12345
|
||||
|
||||
compute TATOM ATOMS temp
|
||||
compute TDRUDE all temp/drude
|
||||
|
||||
fix DTDIR all drude/transform/direct
|
||||
fix TSTAT ATOMS npt temp ${TK} ${TK} 200 iso ${PBAR} ${PBAR} 1000
|
||||
fix TSTAT ATOMS npt temp 298 ${TK} 200 iso ${PBAR} ${PBAR} 1000
|
||||
fix TSTAT ATOMS npt temp 298 298 200 iso ${PBAR} ${PBAR} 1000
|
||||
fix TSTAT ATOMS npt temp 298 298 200 iso 1 ${PBAR} 1000
|
||||
fix TSTAT ATOMS npt temp 298 298 200 iso 1 1 1000
|
||||
fix_modify TSTAT temp TATOM press thermo_press
|
||||
WARNING: Temperature for fix modify is not for group all (../fix_nh.cpp:1428)
|
||||
fix TSTDR DRUDES nvt temp ${TDK} ${TDK} 50
|
||||
fix TSTDR DRUDES nvt temp 1 ${TDK} 50
|
||||
fix TSTDR DRUDES nvt temp 1 1 50
|
||||
fix DTINV all drude/transform/inverse
|
||||
|
||||
fix ICECUBE all momentum 1000 linear 1 1 1
|
||||
|
||||
thermo_style custom step time cpu etotal ke pe ebond eangle evdwl ecoul elong press vol density c_TATOM c_TDRUDE[1] c_TDRUDE[2]
|
||||
thermo 10
|
||||
|
||||
run 2000
|
||||
PPPM initialization ...
|
||||
using 12-bit tables for long-range coulomb (../kspace.cpp:328)
|
||||
G vector (1/distance) = 0.41206781
|
||||
grid = 54 54 54
|
||||
stencil order = 5
|
||||
estimated absolute RMS force accuracy = 0.0040479865
|
||||
estimated relative force accuracy = 1.2190391e-05
|
||||
using double precision KISS FFT
|
||||
3d grid and FFT values/proc = 250047 157464
|
||||
Rebuild special list taking Drude particles into account
|
||||
Old max number of 1-2 to 1-4 neighbors: 13
|
||||
New max number of 1-2 to 1-4 neighbors: 13 (+0)
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 10 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 10
|
||||
ghost atom cutoff = 10
|
||||
binsize = 5, bins = 7 7 7
|
||||
3 neighbor lists, perpetual/occasional/extra = 3 0 0
|
||||
(1) pair lj/cut/coul/long, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
(2) pair thole, perpetual, skip from (1)
|
||||
attributes: half, newton on
|
||||
pair build: skip
|
||||
stencil: none
|
||||
bin: none
|
||||
(3) pair coul/tt, perpetual, skip from (1)
|
||||
attributes: half, newton on
|
||||
pair build: skip
|
||||
stencil: none
|
||||
bin: none
|
||||
Per MPI rank memory allocation (min/avg/max) = 39.43 | 39.43 | 39.43 Mbytes
|
||||
Step Time CPU TotEng KinEng PotEng E_bond E_angle E_vdwl E_coul E_long Press Volume Density c_TATOM c_TDRUDE[1] c_TDRUDE[2]
|
||||
0 0 0 2707.9246 1420.362 1287.5627 1474.8647 30.734202 -461.31379 540022.21 -539778.93 -9408.4231 42875 0.48077588 298 294.34401 6.9394757
|
||||
10 10 0.66722703 1866.1234 1294.3904 571.73299 570.18548 421.90708 -480.70585 539943.81 -539929.74 805.31575 42854.367 0.48100736 216.74278 221.57505 99.651373
|
||||
20 20 1.3338492 1639.4254 1025.541 613.88439 440.75582 630.81291 -511.62082 539884.11 -539931.54 3547.7591 42831.812 0.48126066 189.9745 191.41076 47.238176
|
||||
30 30 2.0093691 1509.2246 1199.5696 309.65502 372.66235 422.42807 -441.22393 539785.92 -539996.76 -2255.2097 42822.727 0.48136275 232.23532 234.10184 34.834744
|
||||
40 40 2.694386 1447.7122 1208.8207 238.89145 301.47584 466.79595 -415.52093 539713.64 -540015.07 -2983.4666 42805.664 0.48155464 240.97408 243.39825 20.121373
|
||||
50 50 3.3607922 1418.4665 1249.502 168.96453 309.99547 480.01554 -495.04808 539716.53 -540017.02 3344.2849 42776.949 0.48187789 252.07241 255.56807 12.841402
|
||||
60 60 4.0487151 1401.9374 1239.9607 161.97672 467.90054 298.63561 -481.19864 539718.72 -540016.73 6314.7204 42763.12 0.48203372 251.90217 255.43544 9.1055211
|
||||
70 70 4.7337511 1396.4535 1021.9568 374.49665 585.05591 367.14909 -436.69254 539677.13 -540007.02 -9573.8028 42770.007 0.4819561 207.52883 210.90348 6.7497278
|
||||
80 80 5.435864 1388.5232 1234.429 154.09425 291.38 446.20262 -454.21016 539690.22 -540020.29 -2596.4424 42743.245 0.48225786 251.84239 256.22625 5.2041745
|
||||
90 90 6.1335561 1390.1275 1165.6307 224.49675 292.42637 610.78166 -509.169 539648.43 -540009.54 2755.6801 42701.879 0.48272503 239.29515 242.40904 3.9881049
|
||||
100 100 6.8105361 1391.631 1287.2692 104.36183 333.86635 427.43215 -456.38003 539638.17 -540023.61 -3962.1785 42668.283 0.48310512 265.74273 268.23371 3.347745
|
||||
110 110 7.5044641 1392.4961 1128.7784 263.71763 341.80093 547.86434 -397.70381 539615.87 -540033.75 -5131.6566 42619.2 0.48366149 231.88962 235.24089 2.8704355
|
||||
120 120 8.184123 1391.2913 1316.2525 75.038706 302.07873 445.61483 -439.78763 539603.43 -540019.07 376.35789 42547.904 0.48447195 270.46432 274.66659 2.6361333
|
||||
130 130 8.8712091 1400.0626 1131.989 268.07364 519.48714 417.6662 -431.15047 539616.71 -540036.69 8538.0622 42480.874 0.48523639 233.04019 236.40124 1.8960578
|
||||
140 140 9.5497742 1404.1881 1334.9133 69.274795 389.42101 393.34067 -367.29241 539507.94 -540028.8 -4426.6648 42444.674 0.48565024 275.02782 279.10558 1.5835282
|
||||
150 150 10.242218 1404.7862 1334.1949 70.591327 285.69316 480.49153 -340.69071 539518.01 -540045.75 -2082.9187 42395.713 0.48621109 274.19438 278.9463 1.6008208
|
||||
160 160 10.935114 1412.6555 1291.707 120.94846 348.76035 575.18871 -418.38779 539483.99 -540034.49 5790.6824 42339.303 0.48685889 266.64535 270.1669 1.3423668
|
||||
170 170 11.610989 1417.1464 1394.9631 22.183375 347.96719 497.00845 -398.67453 539439.29 -540027.81 -2071.8927 42303.603 0.48726974 288.3889 291.92774 1.1210291
|
||||
180 180 12.289061 1420.2158 1260.1514 160.06435 383.67659 547.79959 -344.95473 539442.15 -540043.12 -5707.9246 42261.493 0.48775527 259.80397 263.64509 1.1531951
|
||||
190 190 12.958536 1419.3668 1375.1626 44.204188 383.7187 500.13274 -378.41788 539388.43 -540024.18 -3451.5083 42194.665 0.48852777 283.36482 287.66025 1.3527016
|
||||
200 200 13.633367 1425.8199 1378.4982 47.321725 460.35816 459.3409 -415.44782 539411.67 -540044.6 6205.8015 42117.045 0.48942811 284.32246 288.46225 1.1474796
|
||||
210 210 14.311682 1432.8476 1458.746 -25.898458 348.39196 519.78477 -364.59687 539324.82 -540036.04 -2670.2453 42061.074 0.4900794 300.62024 305.40697 0.90989585
|
||||
220 220 14.989255 1433.9236 1316.4386 117.48502 361.73263 586.07085 -288.11281 539309.49 -540044.33 -3665.7218 41997.584 0.49082028 270.93116 275.42919 1.1889667
|
||||
230 230 15.654224 1439.0048 1526.3478 -87.342964 396.76966 419.31407 -364.67912 539312.78 -540045.43 7360.3014 41924.153 0.49167997 315.32585 319.5731 0.92637077
|
||||
240 240 16.34516 1447.1229 1465.5412 -18.41826 387.84589 555.89046 -357.40376 539236.35 -540033.29 1804.1536 41878.572 0.49221511 302.34061 306.96246 0.64845084
|
||||
250 250 17.011375 1451.5312 1408.0792 43.451972 376.36312 598.22556 -302.55742 539235.03 -540053.8 -3523.5226 41843.302 0.49263001 290.29737 294.90587 0.66500287
|
||||
260 260 17.722074 1451.912 1486.9382 -35.026201 439.39663 496.5383 -294.82208 539179.22 -540041.63 -3359.5383 41794.408 0.49320632 306.86148 311.37488 0.79644143
|
||||
270 270 18.416089 1455.7826 1489.843 -34.060455 384.68473 584.319 -345.52517 539213.2 -540050.09 4219.7839 41735.543 0.49390195 307.50271 312.00088 0.76256308
|
||||
280 280 19.086374 1459.6904 1557.7147 -98.02431 363.40631 544.03097 -338.56088 539195.96 -540044.55 -1927.559 41691.464 0.49442413 321.11857 326.30138 0.62349318
|
||||
290 290 19.776339 1458.5631 1502.6363 -44.073109 468.84588 480.27988 -273.91331 539154.14 -540045.25 -6405.1657 41640.349 0.49503106 309.96991 314.6214 0.8863505
|
||||
300 300 20.460839 1460.3318 1532.4499 -72.11807 394.63947 561.19448 -334.56112 539192.83 -540050.12 4984.7237 41569.486 0.49587494 316.03907 320.88618 0.85911384
|
||||
310 310 21.167455 1465.72 1493.2202 -27.500152 413.70603 630.92769 -345.49766 539150.28 -540033.83 3577.7209 41517.391 0.49649714 307.6908 312.80394 0.57266047
|
||||
320 320 21.849908 1465.4882 1660.5838 -195.09555 367.20336 477.5937 -303.61685 539152.63 -540037.91 -1201.1197 41482.202 0.49691832 342.85705 347.89093 0.58244644
|
||||
330 330 22.545706 1465.9528 1506.4911 -40.538288 425.9134 568.10101 -249.05186 539108.47 -540033.08 -1066.8372 41444.504 0.49737031 310.75826 315.56281 0.62005138
|
||||
340 340 23.236471 1465.941 1557.6335 -91.692439 381.97546 625.89135 -296.40185 539081.74 -540030.48 4892.9571 41406.266 0.49782962 321.30678 326.29483 0.60253345
|
||||
350 350 23.918806 1465.3219 1564.1522 -98.830312 418.42988 585.96966 -296.62497 539077.24 -540036.78 740.62795 41386.895 0.49806264 322.5576 327.69246 0.54088855
|
||||
360 360 24.618034 1462.6063 1545.8716 -83.265302 514.18386 506.65245 -255.48504 539024.01 -540031.84 -7180.5551 41369.254 0.49827502 319.00119 323.79976 0.66034847
|
||||
370 370 25.302386 1458.1673 1587.936 -129.76865 389.00162 580.31809 -293.01759 539062.35 -540044.02 1831.7475 41328.293 0.49876887 327.28902 332.55426 0.79099725
|
||||
380 380 25.979058 1456.1242 1571.9673 -115.84304 389.73109 617.48838 -335.789 539071.87 -540039.48 3128.4244 41293.128 0.49919361 324.14157 329.21858 0.7658851
|
||||
390 390 26.672543 1451.8986 1566.3578 -114.45925 409.58196 595.32553 -323.84183 539065.42 -540042.85 -2047.1954 41270.538 0.49946685 323.40592 328.06089 0.72893881
|
||||
400 400 27.35931 1446.0614 1528.7698 -82.708453 414.47026 582.41586 -279.89484 539064.81 -540045.35 -1758.0676 41241.935 0.49981326 314.95109 320.111 0.86625159
|
||||
410 410 28.041399 1440.2005 1651.8206 -211.62014 396.56866 533.57277 -312.80562 539046.01 -540042.07 4444.0299 41209.153 0.50021086 340.44948 345.87957 0.93036258
|
||||
420 420 28.713939 1435.656 1554.4533 -118.79733 454.51792 576.06635 -316.30708 539049.51 -540045.56 3709.2547 41194.366 0.50039042 320.18642 325.47663 0.90533533
|
||||
430 430 29.408968 1427.9462 1634.1145 -206.16837 461.69825 552.56741 -278.82495 538945.66 -540038.11 -5309.7858 41192.427 0.50041397 336.91486 342.13346 0.99752021
|
||||
440 440 30.100174 1419.5461 1581.5128 -161.96678 418.66024 618.71093 -258.37983 538949.14 -540039.04 -45.04328 41173.678 0.50064185 325.71366 331.04339 1.1192027
|
||||
450 450 30.781165 1411.6642 1569.329 -157.66479 380.5392 668.12618 -290.80879 538968.32 -540032.63 3122.7195 41154.153 0.50087936 323.38298 328.46291 1.1708776
|
||||
460 460 31.469372 1402.5342 1627.6241 -225.08988 452.16964 578.69178 -298.30865 538927.93 -540030.11 -2417.9663 41145.38 0.50098617 335.42073 340.6408 1.2610836
|
||||
470 470 32.141833 1393.2235 1617.2654 -224.04193 436.17938 569.79398 -278.51398 538933.88 -540035.19 -3103.9764 41128.379 0.50119325 333.09846 338.43145 1.3358906
|
||||
480 480 32.83543 1384.531 1583.0622 -198.53121 460.65928 603.4034 -285.16458 538894.86 -540025.61 2315.2361 41100.553 0.50153257 325.89657 331.2085 1.4386937
|
||||
490 490 33.512115 1375.67 1607.7541 -232.08412 478.08234 546.08252 -283.67189 538902.39 -540031.79 4472.5623 41082.804 0.50174925 331.38058 336.42849 1.3532614
|
||||
500 500 34.196416 1366.0184 1653.6253 -287.60684 433.23462 598.37595 -281.95588 538837.43 -540025.77 -2921.0303 41080.823 0.50177344 340.53146 346.03623 1.3738058
|
||||
510 510 34.887821 1356.1779 1625.4002 -269.22226 430.87286 614.37995 -274.02401 538850.24 -540029.11 -514.74733 41070.411 0.50190065 334.53988 340.10337 1.4033675
|
||||
520 520 35.568482 1345.9827 1672.4342 -326.45149 410.4373 589.2259 -300.56391 538873.36 -540022.33 3422.9813 41058.601 0.50204502 344.75101 349.98437 1.3650429
|
||||
530 530 36.253272 1335.9927 1610.2975 -274.30488 453.70829 630.07813 -307.15541 538849.89 -540018.01 -1600.1663 41058.3 0.50204869 331.45878 337.0013 1.2742094
|
||||
540 540 36.929745 1325.3294 1622.7984 -297.469 467.07173 565.4329 -284.76737 538855.1 -540019.63 -3638.1511 41052.407 0.50212076 334.15385 339.62281 1.2734042
|
||||
550 550 37.614929 1314.4624 1651.384 -336.92166 462.50602 578.49325 -284.70593 538808.93 -540016.13 -518.81114 41032.511 0.50236424 340.18663 345.64979 1.2068283
|
||||
560 560 38.30281 1304.2946 1656.2572 -351.96261 418.38161 608.4185 -267.1651 538789.68 -540024.32 2812.5749 41011.222 0.50262501 341.36439 346.71837 1.1132402
|
||||
570 570 38.968509 1294.0662 1610.486 -316.41984 441.76639 648.31424 -262.28744 538733.02 -540018.02 -1538.0916 40999.307 0.50277108 332.02722 337.14618 1.0635153
|
||||
580 580 39.660802 1282.4498 1645.1489 -362.69914 440.312 580.63775 -236.68981 538736.22 -540024.85 -1101.4796 40982.995 0.5029712 339.24699 344.41338 1.0649616
|
||||
590 590 40.334129 1272.0795 1684.9413 -412.86188 426.59194 579.83264 -250.92442 538728.51 -540026.41 3972.8154 40964.39 0.50319963 347.39845 352.81566 0.94731087
|
||||
600 600 41.048102 1260.9835 1675.1026 -414.11911 426.30246 601.64923 -277.06881 538735.77 -540019.69 734.00273 40959.91 0.50325467 345.32911 350.76428 0.92422584
|
||||
610 610 41.741513 1249.4376 1680.3024 -430.86481 461.98359 568.49567 -279.15072 538732.86 -540020.22 -2637.0497 40958.819 0.50326807 346.51864 351.86938 0.89455213
|
||||
620 620 42.414478 1238.2494 1639.0994 -400.84996 462.30623 648.97497 -282.29483 538686.98 -540016.57 -1273.3337 40948.025 0.50340073 338.09346 343.23931 0.87622789
|
||||
630 630 43.097268 1226.2206 1700.4438 -474.22316 415.44158 626.06093 -284.76848 538701 -540024.65 1189.5467 40932.531 0.50359129 350.55412 356.1328 0.81396661
|
||||
640 640 43.788412 1213.6718 1722.5963 -508.92448 451.75966 596.15589 -304.19314 538680.78 -540025.33 -2040.5889 40920.034 0.50374508 355.17542 360.78185 0.80550146
|
||||
650 650 44.479798 1200.5286 1712.0582 -511.52952 468.57523 555.5853 -284.3835 538686.81 -540030.87 -3241.3366 40899.599 0.50399677 352.98515 358.55291 0.84422259
|
||||
660 660 45.146352 1188.0355 1686.7006 -498.66506 447.13788 623.79281 -277.27603 538662.78 -540036.48 2063.7513 40868.284 0.50438295 347.64044 353.23612 0.84411368
|
||||
670 670 45.838863 1176.3202 1677.3379 -501.01775 432.39196 630.63662 -246.87422 538633.17 -540025.28 2018.5449 40844.222 0.5046801 345.92274 351.29625 0.79765142
|
||||
680 680 46.514638 1164.0567 1637.5703 -473.51362 456.35969 620.04865 -220.51828 538603.75 -540020.31 -976.60074 40828.184 0.50487835 337.69799 342.97493 0.76377368
|
||||
690 690 47.205994 1151.5359 1658.8065 -507.27065 455.18706 597.02897 -208.03899 538576.88 -540018.3 322.38087 40810.034 0.50510289 341.98818 347.41043 0.79815517
|
||||
700 700 47.879878 1139.9903 1700.2911 -560.30078 435.98357 577.8242 -205.61874 538580.14 -540024.2 2000.2694 40793.74 0.50530463 350.58114 356.13628 0.74296449
|
||||
710 710 48.568487 1128.264 1665.4723 -537.20835 463.76446 651.59115 -230.65333 538538.4 -540025.33 -509.61232 40784.629 0.50541752 343.46593 348.8134 0.78751508
|
||||
720 720 49.264778 1115.93 1630.7565 -514.82652 506.53769 607.16471 -229.82851 538559.14 -540017.08 -3128.0993 40773.317 0.50555774 336.19023 341.52193 0.81241576
|
||||
730 730 49.95434 1103.0861 1693.6547 -590.56861 449.96492 627.91156 -253.85501 538551.14 -540015.34 -149.3908 40751.076 0.50583366 349.00364 354.63214 0.96828585
|
||||
740 740 50.640368 1090.6895 1721.0166 -630.32706 437.38184 606.18468 -248.9766 538542.64 -540008.25 1076.2201 40727.694 0.50612407 354.60708 360.37927 0.94820937
|
||||
750 750 51.314864 1077.6264 1706.9939 -629.36751 477.34023 592.06785 -241.17012 538504.58 -540006.13 -978.20505 40707.892 0.50637027 351.96678 357.41563 0.99510839
|
||||
760 760 52.004491 1064.8649 1670.3803 -605.51537 459.7133 621.11647 -220.34804 538486.12 -540007.66 -73.703028 40685.583 0.50664791 344.30042 349.72677 1.0189171
|
||||
770 770 52.698124 1052.5063 1678.5504 -626.04408 429.49349 609.54654 -198.06479 538475.21 -540006.64 1856.6695 40663.69 0.5069207 345.71047 351.39771 1.1031709
|
||||
780 780 53.371805 1040.7804 1626.9339 -586.15347 458.65937 625.17557 -235.68082 538504.32 -540009.28 1027.8021 40648.992 0.50710399 335.32101 340.58885 1.0755417
|
||||
790 790 54.06492 1028.4288 1635.2234 -606.79463 456.80643 626.14821 -248.60698 538507.8 -540008.98 -1370.6148 40638.323 0.50723712 337.04528 342.28645 1.1565605
|
||||
800 800 54.759088 1015.5035 1665.4981 -649.9946 445.78982 658.20045 -279.78518 538499.6 -540014.9 -1038.3661 40623.049 0.50742784 343.25371 348.62213 1.1808822
|
||||
810 810 55.430872 1002.1533 1683.1796 -681.0263 440.51425 604.98532 -291.49462 538537.92 -540015.3 -572.09456 40603.508 0.50767205 346.94843 352.31225 1.2153414
|
||||
820 820 56.132222 989.19583 1676.8671 -687.67123 454.16999 601.64035 -298.37645 538517.32 -540010.82 -2017.1523 40580.909 0.50795476 345.61042 350.97365 1.2453839
|
||||
830 830 56.835319 975.79292 1648.0222 -672.2293 457.5301 647.03708 -301.93001 538500.55 -540019.28 -1480.1591 40550.766 0.50833234 339.56652 344.89673 1.30317
|
||||
840 840 57.544934 962.33793 1667.0218 -704.68387 461.4571 596.28166 -279.37217 538495.66 -540014.25 -85.118365 40514.896 0.5087824 343.35846 348.86882 1.3264433
|
||||
850 850 58.244995 949.54228 1632.642 -683.09972 476.42368 616.30295 -243.45149 538447.8 -540011.59 312.32904 40478.782 0.50923632 336.43492 341.68468 1.2775995
|
||||
860 860 58.977497 936.00137 1687.8505 -751.84917 439.29154 594.43795 -220.43933 538410.93 -540014.7 216.93858 40444.448 0.50966862 347.70581 353.31273 1.173142
|
||||
870 870 59.645842 922.54093 1696.9521 -774.41121 464.36431 609.38564 -208.02143 538341.43 -540014.72 440.34841 40411.634 0.51008247 349.86664 355.25009 1.1151612
|
||||
880 880 60.427056 908.78777 1702.0807 -793.29291 457.46621 604.11808 -192.2501 538327.44 -540016.03 932.76309 40381.402 0.51046435 350.97927 356.34193 1.0821299
|
||||
890 890 61.124637 895.35623 1641.4727 -746.11648 466.78456 622.86991 -207.04658 538334.95 -540003.51 -681.75697 40354.709 0.51080199 338.33159 343.67 1.0101072
|
||||
900 900 61.901692 881.24944 1639.4923 -758.24291 481.38965 619.87748 -233.19912 538331.45 -540005.99 -1439.81 40325.857 0.51116746 337.88864 343.24606 1.0275191
|
||||
910 910 62.611037 867.46519 1643.1706 -775.70543 468.68262 603.17181 -238.43462 538352.91 -540009.29 -275.79166 40292.103 0.51159568 338.76084 344.02955 1.0030087
|
||||
920 920 63.34952 853.97988 1631.3965 -777.41663 474.85895 588.82562 -219.35163 538342.59 -540006.98 -62.754987 40257.288 0.51203811 336.31935 341.56634 0.99196885
|
||||
930 930 64.05327 840.41362 1645.025 -804.61134 447.85382 587.9851 -225.01975 538339.75 -540002.74 -555.49599 40222.58 0.51247995 339.28553 344.44654 0.94664259
|
||||
940 940 64.737005 827.76871 1587.5414 -759.7727 460.48307 621.8746 -235.65012 538344.69 -539999.26 -532.01637 40186.221 0.51294363 327.38945 332.41019 0.91368715
|
||||
950 950 65.435712 815.02839 1620.017 -804.98861 444.11677 622.93832 -224.53373 538307.28 -539999.67 650.87188 40148.706 0.51342292 334.15908 339.24274 0.86718157
|
||||
960 960 66.11542 802.59749 1600.8853 -798.28777 460.82761 618.5358 -204.94287 538277.13 -539994.5 565.08592 40114.076 0.51386616 330.04164 335.24039 0.84900019
|
||||
970 970 66.809439 789.71165 1625.0356 -835.32393 453.24367 595.34881 -209.80467 538274.3 -539994.7 -429.65331 40082.097 0.51427613 335.12946 340.30347 0.85026333
|
||||
980 980 67.498662 777.23625 1599.2221 -821.98582 483.6492 592.52689 -239.95014 538284.68 -539989.4 -679.87516 40049.163 0.51469904 329.80605 334.91604 0.80024747
|
||||
990 990 68.171112 764.49736 1616.9152 -852.4178 451.24335 578.34889 -246.93614 538322.43 -539990.69 -725.77921 40014.039 0.51515084 333.41976 338.59959 0.85272294
|
||||
1000 1000 68.87218 751.9616 1602.3648 -850.40319 440.44622 607.89023 -260.38007 538330.86 -539992.28 -655.41032 39976.561 0.5156338 330.28921 335.54624 0.85774711
|
||||
1010 1010 69.568027 739.23622 1608.3162 -869.07993 453.37764 599.55478 -268.05724 538318.37 -539990.61 -944.18546 39936.822 0.51614688 331.62628 336.79124 0.86343714
|
||||
1020 1020 70.254618 726.57563 1603.2801 -876.70451 456.00216 578.04019 -268.37136 538331.48 -539991.76 -993.19042 39894.008 0.5167008 330.49767 335.72146 0.89116772
|
||||
1030 1030 70.948082 714.23534 1575.4792 -861.24391 451.11225 613.6829 -258.70217 538315.85 -539992.85 -68.576608 39848.35 0.51729283 324.82081 329.89207 0.89165001
|
||||
1040 1040 71.625937 702.03201 1582.19 -880.15797 454.35428 589.4527 -240.85244 538303.75 -539994.97 481.43706 39803.185 0.51787981 326.24444 331.29664 0.89665812
|
||||
1050 1050 72.32406 690.24009 1580.1335 -889.89337 456.92093 584.9166 -233.91929 538281.44 -539992.57 378.07746 39760.768 0.51843229 325.67839 330.8875 0.85252921
|
||||
1060 1060 73.018665 678.51497 1597.2744 -918.75938 453.89954 588.83337 -207.40943 538217.01 -539993.07 -427.56213 39720.503 0.51895783 329.36068 334.49154 0.8324703
|
||||
1070 1070 73.69195 667.1701 1572.006 -904.83588 469.26436 617.3996 -190.81473 538160.69 -539992.92 -149.00324 39679.76 0.51949069 323.89679 329.15189 0.91549703
|
||||
1080 1080 74.379973 656.03284 1552.6284 -896.59552 480.37102 628.01048 -176.16118 538124.99 -539986.83 546.46409 39639.581 0.52001725 320.0459 325.1041 0.88510254
|
||||
1090 1090 75.075322 644.48834 1576.1461 -931.65773 480.22631 619.23659 -162.58366 538087.88 -539982.49 -437.67421 39601.899 0.52051206 324.84815 330.02057 0.9142907
|
||||
1100 1100 75.756475 632.4209 1593.3118 -960.89087 482.45504 608.42039 -163.65887 538082.06 -539983.01 -578.05159 39563.693 0.5210147 328.41403 333.58803 0.97778176
|
||||
1110 1110 76.451658 620.59957 1621.2709 -1000.6713 462.34654 597.36158 -178.01016 538085.58 -539981.44 92.893727 39524.327 0.52153363 334.30034 339.4419 0.994688
|
||||
1120 1120 77.112771 609.26906 1578.9905 -969.7214 476.02526 609.73579 -181.21969 538089.67 -539982.65 850.52248 39486.393 0.52203467 325.29851 330.57568 0.99687526
|
||||
1130 1130 77.810811 597.88707 1585.8789 -987.99182 474.81174 577.09036 -169.33513 538094.06 -539984.81 598.20799 39452.503 0.52248309 326.74515 332.00355 1.0297772
|
||||
1140 1140 78.483261 586.76532 1527.4079 -940.64257 499.41447 606.08942 -149.31526 538062.35 -539985.61 191.9565 39421.787 0.5228902 314.84428 319.75862 0.99988865
|
||||
1150 1150 79.1787 575.92137 1526.5527 -950.63133 487.69353 602.90272 -136.67929 538056.12 -539988.86 1152.6101 39393.256 0.5232689 314.67331 319.57118 1.0161269
|
||||
1160 1160 79.877159 565.47264 1537.2563 -971.78365 481.69021 580.59002 -138.67546 538064.65 -539982.48 909.08533 39369.59 0.52358346 316.6823 321.81622 1.0145894
|
||||
1170 1170 80.551921 554.89258 1553.0806 -998.18798 474.92071 599.18052 -167.3488 538068.37 -539983.9 174.56373 39350.03 0.52384372 320.0432 325.0983 1.0863184
|
||||
1180 1180 81.259112 544.05556 1571.6125 -1027.5569 473.0273 604.62324 -182.50623 538059.19 -539983.32 -431.85536 39331.619 0.52408893 323.77829 328.97386 1.1065558
|
||||
1190 1190 81.934297 533.18824 1568.6122 -1035.424 480.56363 597.56584 -199.92235 538077.79 -539985.86 -123.11151 39312.288 0.52434664 323.20365 328.34663 1.102858
|
||||
1200 1200 82.633486 521.74424 1599.1092 -1077.3649 467.32235 585.41422 -207.89385 538087.52 -539990.32 56.310132 39292.907 0.52460526 329.42204 334.72551 1.1339718
|
||||
1210 1210 83.330124 510.28209 1605.7674 -1095.4853 486.1625 580.78312 -213.3055 538071.57 -539993.55 -269.03436 39273.954 0.52485843 330.74526 336.09358 1.189949
|
||||
1220 1220 84.008808 498.50586 1636.8178 -1138.3119 493.88547 550.9317 -214.47737 538060.18 -539998.9 344.20965 39254.816 0.52511432 337.1548 342.61183 1.1743938
|
||||
1230 1230 84.706245 486.665 1587.8095 -1101.1445 489.91197 610.48557 -192.26663 538003.31 -539993.82 -40.768231 39237.077 0.52535173 326.99705 332.34213 1.162246
|
||||
1240 1240 85.381363 474.56427 1577.8915 -1103.3273 501.57535 576.4551 -182.65979 537998.5 -539990.92 -160.81029 39219.702 0.52558447 325.01538 330.2598 1.1677797
|
||||
1250 1250 86.07477 462.11402 1599.9963 -1137.8823 490.25739 579.30129 -179.13521 537951.59 -539991.71 24.81579 39202.232 0.52581869 329.90742 334.91314 1.1307251
|
||||
1260 1260 86.758837 450.158 1574.6752 -1124.5172 488.74275 611.97561 -172.62705 537912.89 -539991.88 151.27583 39185.28 0.52604615 324.35077 329.58626 1.1661208
|
||||
1270 1270 87.447766 438.0952 1560.3925 -1122.2973 485.0847 560.28113 -164.53235 537960.55 -539994.7 -321.63854 39169.042 0.52626424 321.42547 326.6315 1.0861861
|
||||
1280 1280 88.147683 426.37099 1518.1956 -1091.8246 509.06853 617.59649 -180.55068 537933.21 -539992.7 -620.83125 39151.89 0.52649479 312.83142 317.78435 1.0852406
|
||||
1290 1290 88.823027 414.63351 1553.3371 -1138.7036 484.34516 586.85531 -181.78864 537950.74 -539993.9 254.54281 39133.176 0.52674656 319.9705 325.16208 1.0663413
|
||||
1300 1300 89.516381 403.37227 1543.7052 -1140.3329 505.20824 577.35111 -180.84728 537933.29 -539992.5 -44.795728 39115.348 0.52698665 318.15933 323.18665 0.97807258
|
||||
1310 1310 90.217709 392.14133 1537.0649 -1144.9235 511.03917 610.15699 -190.40072 537886.99 -539990.15 -552.27308 39097.644 0.52722527 316.79122 321.81054 0.94568205
|
||||
1320 1320 90.903743 380.67483 1548.8569 -1168.1821 491.07519 564.67798 -192.39507 537935.84 -539990.53 -230.71988 39078.45 0.52748423 319.09459 324.25891 0.99390849
|
||||
1330 1330 91.596026 369.75539 1534.9167 -1165.1614 507.076 583.88606 -177.67603 537907.65 -539990 405.22773 39058.821 0.52774931 316.47359 321.37564 0.91467388
|
||||
1340 1340 92.273535 359.05731 1525.4786 -1166.4212 497.63373 601.69088 -183.21428 537925.7 -539993.38 255.87303 39040.937 0.52799106 314.21306 319.37855 0.95096098
|
||||
1350 1350 92.96347 348.78036 1486.7122 -1137.9319 510.81966 593.8195 -198.3198 537970.13 -539992.76 -546.45157 39024.137 0.52821837 306.44936 311.29173 0.8679722
|
||||
1360 1360 93.64702 338.28157 1519.6038 -1181.3222 498.92969 587.54355 -211.41049 537952.67 -539985.99 -73.453405 39006.076 0.52846294 313.14091 318.19702 0.85042168
|
||||
1370 1370 94.338578 328.14321 1508.8722 -1180.729 502.0876 564.03092 -213.48922 537976.88 -539990.85 -155.84444 38987.824 0.52871035 310.87237 315.93211 0.87997336
|
||||
1380 1380 95.033163 317.80999 1513.8796 -1196.0696 491.11639 575.79571 -213.35369 537962.43 -539989.94 -476.41548 38969.23 0.52896262 312.00799 316.99551 0.8530112
|
||||
1390 1390 95.711654 307.88837 1492.7778 -1184.8894 487.58365 592.28899 -213.76608 537961.79 -539995.23 -489.72644 38949.272 0.52923366 307.64225 312.55759 0.87985113
|
||||
1400 1400 96.382817 298.10172 1503.5417 -1205.44 480.03514 569.37448 -213.09486 537964.9 -539995.44 -625.22466 38927.696 0.529527 309.82406 314.84017 0.82853994
|
||||
1410 1410 97.07431 288.39497 1499.82 -1211.425 480.36526 564.45219 -213.51652 537954.8 -539992.15 -259.19258 38904.295 0.5298455 309.32945 314.03898 0.87020348
|
||||
1420 1420 97.742513 278.85215 1522.3698 -1243.5177 485.99375 561.50554 -209.19733 537922.71 -539993.29 -142.1742 38880.213 0.5301737 313.72886 318.75504 0.89433162
|
||||
1430 1430 98.433859 269.2021 1530.9912 -1261.7891 475.99862 564.09601 -191.6853 537894.94 -539989.87 -219.42531 38856.009 0.53050394 315.3848 320.55941 0.90095316
|
||||
1440 1440 99.129957 259.83967 1493.7661 -1233.9264 494.43047 592.70116 -170.31054 537844.83 -539989.05 -303.01625 38831.45 0.53083946 307.74971 312.75457 0.90032175
|
||||
1450 1450 99.813066 250.16278 1478.882 -1228.7192 492.4154 588.98167 -160.23785 537828.24 -539990.43 -216.01885 38806.254 0.53118412 304.68152 309.59998 0.96786347
|
||||
1460 1460 100.50575 240.68805 1495.8215 -1255.1334 494.64542 572.53707 -178.04039 537837.08 -539987.44 47.832605 38780.836 0.53153228 308.28376 313.14092 0.98954674
|
||||
1470 1470 101.19723 231.3084 1513.8414 -1282.533 499.13995 553.10442 -176.44065 537844.02 -539988.31 -637.7582 38755.708 0.53187691 312.05991 316.90601 1.0159812
|
||||
1480 1480 101.89509 222.09859 1505.7987 -1283.7001 500.92735 532.14741 -184.25693 537879.22 -539987.88 -591.72796 38728.878 0.53224537 310.17711 315.23199 0.99136547
|
||||
1490 1490 102.56488 213.14179 1479.3775 -1266.2357 503.71559 572.92866 -207.71506 537887.43 -539987.29 -378.94563 38700.332 0.53263796 304.91855 309.65178 1.0720663
|
||||
1500 1500 103.25515 203.91969 1502.2958 -1298.3761 481.50824 572.93966 -219.89904 537897.24 -539986.66 -411.06686 38670.837 0.53304422 309.53406 314.46236 1.0616662
|
||||
1510 1510 103.94247 194.96944 1476.2258 -1281.2564 492.71131 580.48623 -224.72265 537893.94 -539983.2 -615.30192 38640.261 0.53346601 304.05731 308.97898 1.0959945
|
||||
1520 1520 104.61477 185.79705 1499.7702 -1313.9732 502.24075 549.83129 -209.48323 537872.64 -539983.68 -853.96556 38607.888 0.53391333 309.19004 313.8997 1.1278807
|
||||
1530 1530 105.30626 176.66223 1496.2605 -1319.5983 487.61367 564.0371 -210.38052 537881.64 -539987.76 -45.993522 38573.369 0.53439113 308.2859 313.1424 1.1706909
|
||||
1540 1540 105.98062 167.30468 1509.5793 -1342.2747 484.70826 560.76595 -205.28232 537869.01 -539987.19 -394.64086 38538.951 0.53486837 311.08322 315.94918 1.1423693
|
||||
1550 1550 106.67891 157.81128 1513.5743 -1355.7631 501.56421 553.04773 -194.94778 537848.45 -539991.21 -798.10405 38503.785 0.53535687 311.83679 316.76922 1.1775939
|
||||
1560 1560 107.3653 148.77984 1487.931 -1339.1512 486.62562 594.88585 -190.71694 537821.56 -539989.6 -352.84351 38466.67 0.53587342 306.31266 311.38507 1.1923988
|
||||
1570 1570 108.05785 139.61857 1492.0429 -1352.4243 495.36759 551.71446 -193.709 537833.41 -539986.36 -36.064878 38428.978 0.53639901 307.25883 312.26846 1.1499233
|
||||
1580 1580 108.74586 130.44955 1497.1672 -1366.7177 500.84244 540.43915 -195.00023 537816.63 -539988.19 -207.69615 38391.915 0.53691685 308.5692 313.3432 1.1493094
|
||||
1590 1590 109.44688 121.29977 1475.3297 -1354.0299 502.69119 562.18548 -184.3876 537779.93 -539983.95 -701.90588 38354.821 0.53743612 304.09275 308.77702 1.1241263
|
||||
1600 1600 110.12352 112.29253 1465.3483 -1353.0557 498.56871 560.33345 -183.94436 537782.94 -539985.61 62.497105 38316.502 0.53797358 301.94751 306.71497 1.0625339
|
||||
1610 1610 110.82452 103.46322 1482.3241 -1378.8609 510.17675 573.26218 -180.87017 537728.87 -539984.85 -462.68943 38278.885 0.53850225 305.61761 310.26833 1.0745981
|
||||
1620 1620 111.52566 94.462702 1464.1659 -1369.7032 501.07487 583.65534 -179.1581 537729.44 -539982.9 -1003.084 38240.473 0.53904317 301.71486 306.4345 1.1276524
|
||||
1630 1630 112.22434 85.744351 1431.8456 -1346.1013 506.23489 559.01914 -165.92022 537754.42 -539982.91 -44.922828 38199.836 0.53961661 295.07256 299.6966 1.0499782
|
||||
1640 1640 112.91181 77.883773 1431.916 -1354.0322 515.19249 560.29179 -161.32501 537739.63 -539981.17 -288.57138 38159.637 0.54018506 295.12068 299.73953 0.99361413
|
||||
1650 1650 113.60929 69.951714 1408.3479 -1338.3962 521.43148 576.68685 -171.12417 537765.39 -539986.16 -701.05944 38119.471 0.54075425 290.24084 294.81551 0.95838791
|
||||
1660 1660 114.294 61.960243 1443.0348 -1381.0746 502.75633 561.60999 -173.7664 537766.93 -539987.21 -226.09809 38078.131 0.54134133 297.52366 302.0827 0.96994803
|
||||
1670 1670 114.99 54.255728 1469.98 -1415.7242 489.79022 547.54612 -185.22503 537779.93 -539991.17 220.27193 38037.077 0.54192561 302.94306 307.77333 0.88810335
|
||||
1680 1680 115.67178 47.265331 1454.0772 -1406.8119 485.87507 550.06616 -193.54409 537805.56 -539995.39 -303.54356 37997.753 0.54248645 299.9021 304.44801 0.86994223
|
||||
1690 1690 116.37051 40.013281 1414.0487 -1374.0354 496.50299 585.34646 -209.38601 537812.11 -539992.75 -777.78258 37958.43 0.54304843 291.58093 296.05926 0.86152909
|
||||
1700 1700 117.04984 32.9472 1426.299 -1393.3518 474.5113 558.00619 -213.63699 537852.91 -539993.88 266.84396 37918.012 0.54362728 293.91287 298.62059 0.87603505
|
||||
1710 1710 117.75925 26.34909 1444.3476 -1417.9985 493.39365 533.46162 -228.21989 537848.73 -539989.16 -109.98361 37879.284 0.54418309 297.7381 302.42229 0.84126891
|
||||
1720 1720 118.46526 19.241827 1440.9792 -1421.7373 492.13181 541.30218 -227.7986 537839.5 -539990.04 -1034.8525 37841.236 0.54473025 297.06006 301.72293 0.82744545
|
||||
1730 1730 119.15048 12.244898 1440.1712 -1427.9263 500.74462 543.86644 -213.66719 537808.85 -539989.6 -915.51009 37800.891 0.54531164 296.91112 301.51145 0.91158063
|
||||
1740 1740 119.85618 5.5714644 1428.1293 -1422.5578 499.43262 549.90308 -195.96662 537788.13 -539988.03 -3.6786977 37758.736 0.54592045 294.33156 299.00275 0.87922923
|
||||
1750 1750 120.54619 -0.45398177 1423.3987 -1423.8527 493.18703 547.29329 -185.21619 537782.22 -539986.76 182.59625 37717.739 0.54651383 293.34517 298.03646 0.82804723
|
||||
1760 1760 121.25623 -6.1919038 1389.9778 -1396.1697 500.11352 568.22991 -172.48994 537757.92 -539982.04 -545.30728 37678.439 0.54708387 286.50557 291.01141 0.86313198
|
||||
1770 1770 121.93922 -12.293353 1409.1151 -1421.4085 493.3545 574.98039 -187.01225 537740.79 -539985.38 -139.94802 37638.881 0.54765884 290.40968 295.02394 0.86328318
|
||||
1780 1780 122.64347 -18.079343 1431.0225 -1449.1019 518.16951 539.99065 -196.68849 537719.3 -539990.89 270.31946 37600.124 0.54822335 294.99564 299.60534 0.88731829
|
||||
1790 1790 123.33416 -23.689678 1453.19 -1476.8797 501.19182 534.83108 -202.32276 537723.07 -539992.42 -53.923445 37563.459 0.54875846 299.43425 304.25779 0.87833003
|
||||
1800 1800 124.0362 -28.879689 1418.552 -1447.4317 513.6365 556.22747 -194.90638 537737.26 -539994.05 -491.44436 37527.798 0.54927993 292.45556 296.98957 0.88938274
|
||||
1810 1810 124.72592 -34.326386 1425.1449 -1459.4713 502.78393 557.92228 -188.01057 537729.93 -539990.52 -269.52053 37491.807 0.54980722 293.57211 298.34713 0.93896776
|
||||
1820 1820 125.42808 -39.50595 1421.8112 -1461.3172 493.99291 564.49657 -191.40421 537738.48 -539993.36 141.03947 37456.232 0.55032941 293.00269 297.63525 0.96474298
|
||||
1830 1830 126.10877 -45.131045 1456.6598 -1501.7909 508.50049 563.84263 -185.66907 537690.67 -539996.5 -596.99808 37421.947 0.55083361 300.14286 304.94541 0.95817196
|
||||
1840 1840 126.8033 -50.718896 1463.5551 -1514.274 518.35121 551.80901 -182.64458 537679.58 -539999.56 -356.86881 37387.02 0.5513482 301.53943 306.34485 1.0508221
|
||||
1850 1850 127.48901 -56.169373 1465.0934 -1521.2628 523.9441 535.51656 -192.04035 537692.37 -540002.42 14.237689 37352.047 0.55186443 301.84602 306.6432 1.0991807
|
||||
1860 1860 128.17832 -61.746773 1457.3329 -1519.0797 517.21016 528.57559 -189.04218 537702.96 -540001.76 -81.723106 37318.204 0.5523649 300.04669 305.01663 1.0979667
|
||||
1870 1870 128.84756 -66.931707 1427.61 -1494.5417 521.20148 546.64415 -196.52008 537711.49 -539997.43 -46.041141 37285.324 0.552852 294.06407 298.78212 1.1027061
|
||||
1880 1880 129.55224 -72.55405 1455.9128 -1528.4669 508.45212 548.26755 -208.11473 537709.63 -540002.68 -306.22472 37253.354 0.55332644 299.93266 304.70406 1.1275873
|
||||
1890 1890 130.25363 -78.709283 1471.972 -1550.6812 506.36522 570.79777 -230.44758 537685.27 -539999.77 -324.03464 37221.49 0.55380013 303.32625 308.07361 1.1228851
|
||||
1900 1900 130.93532 -85.190712 1456.8998 -1542.0905 512.08315 542.83037 -233.21714 537706.22 -539998.56 -828.9349 37189.324 0.55427912 300.17215 304.90077 1.1480744
|
||||
1910 1910 131.64305 -91.17215 1443.4898 -1534.6619 518.15258 548.43638 -225.11928 537687.2 -539995.05 -510.38563 37155.63 0.55478176 297.45632 302.06335 1.199425
|
||||
1920 1920 132.32337 -96.942991 1441.1437 -1538.0867 515.3242 589.31694 -212.4115 537629.01 -539992.52 -356.55664 37121.215 0.5552961 297.07028 301.58175 1.1787869
|
||||
1930 1930 133.02397 -103.16981 1436.7415 -1539.9113 528.1959 550.5162 -199.14452 537636 -539998.07 -555.36974 37086.568 0.55581487 296.07565 300.65625 1.1837404
|
||||
1940 1940 133.70851 -109.31893 1426.8418 -1536.1607 519.36033 566.98017 -188.79587 537608.35 -539994.45 -352.69641 37051.329 0.5563435 293.88551 298.58644 1.1719193
|
||||
1950 1950 134.40653 -115.36493 1450.6434 -1566.0083 512.5905 550.89405 -178.61271 537595.96 -540000.97 -291.67297 37015.978 0.55687481 298.7376 303.57491 1.1761814
|
||||
1960 1960 135.09589 -121.15057 1435.35 -1556.5006 529.22528 542.65247 -167.22757 537591.29 -540003.82 234.05773 36980.955 0.5574022 295.887 300.39361 1.125507
|
||||
1970 1970 135.79901 -126.84539 1436.4257 -1563.2711 515.13404 565.89493 -170.70325 537586.42 -540000.19 -35.988813 36947.754 0.55790308 296.05087 300.62446 1.1149271
|
||||
1980 1980 136.51745 -132.69454 1441.8559 -1574.5505 511.04803 571.15904 -181.08954 537591.61 -540001.7 -569.56467 36915.446 0.55839135 297.07978 301.78595 1.0690786
|
||||
1990 1990 137.19956 -138.98913 1483.0893 -1622.0784 505.92562 545.06939 -178.80056 537572.57 -539999.75 -248.72575 36882.509 0.55889001 305.58613 310.44889 1.0343638
|
||||
2000 2000 137.91408 -145.02856 1439.8744 -1584.903 519.28678 568.70476 -166.26544 537556.85 -540000.6 -16.512081 36849.764 0.55938665 296.63112 301.40656 0.99691127
|
||||
Loop time of 137.914 on 1 procs for 2000 steps with 2800 atoms
|
||||
|
||||
Performance: 1.253 ns/day, 19.155 hours/ns, 14.502 timesteps/s
|
||||
99.3% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 25.777 | 25.777 | 25.777 | 0.0 | 18.69
|
||||
Bond | 1.5617 | 1.5617 | 1.5617 | 0.0 | 1.13
|
||||
Kspace | 70.65 | 70.65 | 70.65 | 0.0 | 51.23
|
||||
Neigh | 2.0179 | 2.0179 | 2.0179 | 0.0 | 1.46
|
||||
Comm | 0.16914 | 0.16914 | 0.16914 | 0.0 | 0.12
|
||||
Output | 0.015132 | 0.015132 | 0.015132 | 0.0 | 0.01
|
||||
Modify | 37.698 | 37.698 | 37.698 | 0.0 | 27.33
|
||||
Other | | 0.02468 | | | 0.02
|
||||
|
||||
Nlocal: 2800.00 ave 2800 max 2800 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 7316.00 ave 7316 max 7316 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 485484.0 ave 485484 max 485484 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 485484
|
||||
Ave neighs/atom = 173.38714
|
||||
Ave special neighs/atom = 11.714286
|
||||
Neighbor list builds = 116
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:02:18
|
||||
@ -1,389 +0,0 @@
|
||||
LAMMPS (24 Aug 2020)
|
||||
# created by fftool
|
||||
|
||||
units real
|
||||
boundary p p p
|
||||
|
||||
atom_style full
|
||||
bond_style harmonic
|
||||
angle_style harmonic
|
||||
dihedral_style opls
|
||||
|
||||
special_bonds lj/coul 0.0 0.0 0.5
|
||||
|
||||
pair_style hybrid/overlay lj/cut/coul/long 8.0 8.0 thole 2.600 8.0 coul/tt 4 8.0
|
||||
pair_modify tail yes
|
||||
kspace_style pppm 1.0e-5
|
||||
|
||||
read_data data.ethylene_glycol
|
||||
Reading data file ...
|
||||
orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.000000 35.000000 35.000000)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
reading atoms ...
|
||||
2800 atoms
|
||||
scanning bonds ...
|
||||
2 = max bonds/atom
|
||||
scanning angles ...
|
||||
6 = max angles/atom
|
||||
scanning dihedrals ...
|
||||
9 = max dihedrals/atom
|
||||
reading bonds ...
|
||||
2600 bonds
|
||||
reading angles ...
|
||||
2800 angles
|
||||
reading dihedrals ...
|
||||
3000 dihedrals
|
||||
Finding 1-2 1-3 1-4 neighbors ...
|
||||
special bond factors lj: 0.0 0.0 0.5
|
||||
special bond factors coul: 0.0 0.0 0.5
|
||||
5 = max # of 1-2 neighbors
|
||||
6 = max # of 1-3 neighbors
|
||||
10 = max # of 1-4 neighbors
|
||||
13 = max # of special neighbors
|
||||
special bonds CPU = 0.001 seconds
|
||||
read_data CPU = 0.015 seconds
|
||||
|
||||
pair_coeff 1 1 lj/cut/coul/long 0.057289 3.500000 # CTO CTO ~
|
||||
pair_coeff 1 2 lj/cut/coul/long 0.091945 3.304542 # CTO OHG ~
|
||||
pair_coeff 1 3 lj/cut/coul/long 0.038625 2.958040 # CTO H1O ~
|
||||
pair_coeff 1 4 lj/cut/coul/long 0.000000 0.000000 # CTO HOG ~
|
||||
pair_coeff 2 2 lj/cut/coul/long 0.147565 3.120000 # OHG OHG ~
|
||||
pair_coeff 2 3 lj/cut/coul/long 0.061990 2.792848 # OHG H1O ~
|
||||
pair_coeff 2 4 lj/cut/coul/long 0.000000 0.000000 # OHG HOG ~
|
||||
pair_coeff 3 3 lj/cut/coul/long 0.026041 2.500000 # H1O H1O ~
|
||||
pair_coeff 3 4 lj/cut/coul/long 0.000000 0.000000 # H1O HOG ~
|
||||
pair_coeff 4 4 lj/cut/coul/long 0.000000 0.000000 # HOG HOG ~
|
||||
pair_coeff * 5* lj/cut/coul/long 0.000000 0.000000
|
||||
pair_coeff 1 1 thole 1.662
|
||||
pair_coeff 1 2 thole 1.561
|
||||
pair_coeff 1 5 thole 1.662
|
||||
pair_coeff 1 6 thole 1.561
|
||||
pair_coeff 2 2 thole 1.467
|
||||
pair_coeff 2 5 thole 1.561
|
||||
pair_coeff 2 6 thole 1.467
|
||||
pair_coeff 5 5 thole 1.662
|
||||
pair_coeff 5 6 thole 1.561
|
||||
pair_coeff 6 6 thole 1.467
|
||||
pair_coeff 2 4 coul/tt 4.5 1.0
|
||||
pair_coeff 4 6 coul/tt 4.5 1.0
|
||||
pair_coeff 1 4 coul/tt 4.5 1.0
|
||||
pair_coeff 4 5 coul/tt 4.5 1.0
|
||||
|
||||
group ATOMS type 1 2 3 4
|
||||
2000 atoms in group ATOMS
|
||||
group CORES type 1 2
|
||||
800 atoms in group CORES
|
||||
group DRUDES type 5 6
|
||||
800 atoms in group DRUDES
|
||||
|
||||
fix DRUDE all drude C C N N D D
|
||||
|
||||
fix SHAKE ATOMS shake 0.0001 20 0 b 3 4
|
||||
400 = # of size 2 clusters
|
||||
400 = # of size 3 clusters
|
||||
0 = # of size 4 clusters
|
||||
0 = # of frozen angles
|
||||
find clusters CPU = 0.000 seconds
|
||||
|
||||
neighbor 2.0 bin
|
||||
|
||||
timestep 1.0
|
||||
|
||||
variable TK equal 298.0
|
||||
variable TDK equal 1.0
|
||||
variable PBAR equal 1.0
|
||||
|
||||
comm_modify vel yes
|
||||
velocity ATOMS create ${TK} 12345
|
||||
velocity ATOMS create 298 12345
|
||||
|
||||
compute TATOM ATOMS temp
|
||||
compute TDRUDE all temp/drude
|
||||
|
||||
fix DTDIR all drude/transform/direct
|
||||
fix TSTAT ATOMS npt temp ${TK} ${TK} 200 iso ${PBAR} ${PBAR} 1000
|
||||
fix TSTAT ATOMS npt temp 298 ${TK} 200 iso ${PBAR} ${PBAR} 1000
|
||||
fix TSTAT ATOMS npt temp 298 298 200 iso ${PBAR} ${PBAR} 1000
|
||||
fix TSTAT ATOMS npt temp 298 298 200 iso 1 ${PBAR} 1000
|
||||
fix TSTAT ATOMS npt temp 298 298 200 iso 1 1 1000
|
||||
fix_modify TSTAT temp TATOM press thermo_press
|
||||
WARNING: Temperature for fix modify is not for group all (../fix_nh.cpp:1428)
|
||||
fix TSTDR DRUDES nvt temp ${TDK} ${TDK} 50
|
||||
fix TSTDR DRUDES nvt temp 1 ${TDK} 50
|
||||
fix TSTDR DRUDES nvt temp 1 1 50
|
||||
fix DTINV all drude/transform/inverse
|
||||
|
||||
fix ICECUBE all momentum 1000 linear 1 1 1
|
||||
|
||||
thermo_style custom step time cpu etotal ke pe ebond eangle evdwl ecoul elong press vol density c_TATOM c_TDRUDE[1] c_TDRUDE[2]
|
||||
thermo 10
|
||||
|
||||
run 2000
|
||||
PPPM initialization ...
|
||||
using 12-bit tables for long-range coulomb (../kspace.cpp:328)
|
||||
G vector (1/distance) = 0.41206781
|
||||
grid = 54 54 54
|
||||
stencil order = 5
|
||||
estimated absolute RMS force accuracy = 0.0040479865
|
||||
estimated relative force accuracy = 1.2190391e-05
|
||||
using double precision KISS FFT
|
||||
3d grid and FFT values/proc = 81648 40824
|
||||
Rebuild special list taking Drude particles into account
|
||||
Old max number of 1-2 to 1-4 neighbors: 13
|
||||
New max number of 1-2 to 1-4 neighbors: 13 (+0)
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 10 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 10
|
||||
ghost atom cutoff = 10
|
||||
binsize = 5, bins = 7 7 7
|
||||
3 neighbor lists, perpetual/occasional/extra = 3 0 0
|
||||
(1) pair lj/cut/coul/long, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
(2) pair thole, perpetual, skip from (1)
|
||||
attributes: half, newton on
|
||||
pair build: skip
|
||||
stencil: none
|
||||
bin: none
|
||||
(3) pair coul/tt, perpetual, skip from (1)
|
||||
attributes: half, newton on
|
||||
pair build: skip
|
||||
stencil: none
|
||||
bin: none
|
||||
Per MPI rank memory allocation (min/avg/max) = 21.28 | 21.36 | 21.43 Mbytes
|
||||
Step Time CPU TotEng KinEng PotEng E_bond E_angle E_vdwl E_coul E_long Press Volume Density c_TATOM c_TDRUDE[1] c_TDRUDE[2]
|
||||
0 0 0 2707.9246 1420.362 1287.5627 1474.8647 30.734202 -461.31379 540022.21 -539778.93 -9408.4231 42875 0.48077588 298 294.34401 6.9394757
|
||||
10 10 0.207272 1866.1234 1294.3904 571.73299 570.18548 421.90708 -480.70585 539943.81 -539929.74 805.31575 42854.367 0.48100736 216.74278 221.57505 99.651373
|
||||
20 20 0.422615 1639.4254 1025.541 613.88441 440.75582 630.81291 -511.62082 539884.11 -539931.54 3547.7591 42831.812 0.48126066 189.9745 191.41076 47.238176
|
||||
30 30 0.636004 1509.2246 1199.5696 309.65504 372.66235 422.42807 -441.22393 539785.92 -539996.76 -2255.2096 42822.727 0.48136275 232.23532 234.10184 34.834744
|
||||
40 40 0.849322 1447.7122 1208.8207 238.89149 301.47584 466.79595 -415.52093 539713.64 -540015.07 -2983.4667 42805.664 0.48155464 240.97408 243.39825 20.121373
|
||||
50 50 1.057875 1418.4666 1249.502 168.96462 309.99547 480.01554 -495.04808 539716.53 -540017.02 3344.285 42776.949 0.48187789 252.07241 255.56807 12.841402
|
||||
60 60 1.279009 1401.9371 1239.9607 161.97643 467.90054 298.63561 -481.19864 539718.72 -540016.73 6314.7205 42763.12 0.48203372 251.90217 255.43544 9.1055215
|
||||
70 70 1.488082 1396.4533 1021.9568 374.49649 585.0559 367.14909 -436.69254 539677.13 -540007.02 -9573.8026 42770.007 0.4819561 207.52883 210.90348 6.7497287
|
||||
80 80 1.701604 1388.5231 1234.429 154.09415 291.38001 446.20262 -454.21016 539690.22 -540020.29 -2596.442 42743.245 0.48225786 251.84239 256.22625 5.2041747
|
||||
90 90 1.913986 1390.1274 1165.6307 224.49668 292.42639 610.78166 -509.169 539648.43 -540009.54 2755.6799 42701.879 0.48272503 239.29515 242.40904 3.9881039
|
||||
100 100 2.121214 1391.6311 1287.2692 104.36195 333.86638 427.43215 -456.38003 539638.17 -540023.61 -3962.1784 42668.283 0.48310512 265.74273 268.23371 3.3477446
|
||||
110 110 2.335767 1392.4962 1128.7784 263.71774 341.80093 547.86435 -397.70381 539615.87 -540033.75 -5131.6567 42619.2 0.48366149 231.88962 235.24089 2.8704377
|
||||
120 120 2.542481 1391.2911 1316.2526 75.038553 302.07876 445.61484 -439.78763 539603.43 -540019.07 376.35842 42547.904 0.48447195 270.46432 274.66659 2.6361343
|
||||
130 130 2.753605 1400.0627 1131.989 268.07372 519.48714 417.6662 -431.15046 539616.71 -540036.69 8538.062 42480.874 0.48523639 233.04019 236.40125 1.8960582
|
||||
140 140 2.961175 1404.1878 1334.9133 69.274512 389.421 393.34067 -367.2924 539507.94 -540028.8 -4426.6651 42444.674 0.48565024 275.02782 279.10558 1.5835267
|
||||
150 150 3.177236 1404.7864 1334.1949 70.591471 285.69314 480.49153 -340.69071 539518.01 -540045.75 -2082.9184 42395.713 0.48621109 274.19439 278.9463 1.6008215
|
||||
160 160 3.391919 1412.6555 1291.707 120.94843 348.7604 575.18871 -418.38779 539483.99 -540034.49 5790.6824 42339.303 0.48685889 266.64535 270.16691 1.3423664
|
||||
170 170 3.599132 1417.1467 1394.9631 22.183576 347.96723 497.00846 -398.67453 539439.29 -540027.81 -2071.8934 42303.603 0.48726974 288.38891 291.92774 1.1210284
|
||||
180 180 3.809463 1420.2155 1260.1515 160.06402 383.6767 547.79961 -344.95473 539442.15 -540043.12 -5707.9251 42261.493 0.48775527 259.80398 263.64509 1.1531929
|
||||
190 190 4.014893 1419.3667 1375.1626 44.20412 383.71873 500.13275 -378.41788 539388.43 -540024.18 -3451.5079 42194.665 0.48852777 283.36482 287.66025 1.3527012
|
||||
200 200 4.227127 1425.8199 1378.4982 47.321658 460.35819 459.3409 -415.44783 539411.67 -540044.6 6205.8009 42117.045 0.48942811 284.32248 288.46226 1.1474766
|
||||
210 210 4.432286 1432.8476 1458.7461 -25.898456 348.39192 519.78477 -364.59687 539324.82 -540036.04 -2670.2448 42061.074 0.4900794 300.62025 305.40698 0.90989006
|
||||
220 220 4.644142 1433.9234 1316.4385 117.48481 361.7325 586.07086 -288.11279 539309.49 -540044.33 -3665.7207 41997.584 0.49082028 270.93115 275.42918 1.1889587
|
||||
230 230 4.856654 1439.0053 1526.3478 -87.342481 396.7696 419.31409 -364.6791 539312.78 -540045.43 7360.3024 41924.153 0.49167997 315.32585 319.5731 0.92637024
|
||||
240 240 5.069204 1447.1229 1465.5412 -18.418302 387.84585 555.89043 -357.40374 539236.35 -540033.29 1804.1542 41878.572 0.49221511 302.34061 306.96246 0.64844737
|
||||
250 250 5.276274 1451.5311 1408.0791 43.45194 376.3631 598.22558 -302.55739 539235.03 -540053.8 -3523.5223 41843.302 0.49263001 290.29736 294.90586 0.66500213
|
||||
260 260 5.486435 1451.9121 1486.9381 -35.026077 439.39664 496.53832 -294.82206 539179.22 -540041.63 -3359.5387 41794.408 0.49320632 306.86146 311.37486 0.79643935
|
||||
270 270 5.701114 1455.7824 1489.843 -34.060558 384.68471 584.31906 -345.52522 539213.2 -540050.09 4219.7836 41735.543 0.49390195 307.5027 312.00087 0.76256302
|
||||
280 280 5.917565 1459.6907 1557.7147 -98.024008 363.40614 544.03098 -338.5609 539195.96 -540044.55 -1927.5595 41691.464 0.49442413 321.11857 326.30138 0.62349308
|
||||
290 290 6.138473 1458.5631 1502.6363 -44.073215 468.8459 480.27985 -273.9133 539154.14 -540045.25 -6405.1654 41640.349 0.49503105 309.96993 314.62142 0.88634485
|
||||
300 300 6.40204 1460.3316 1532.4499 -72.118356 394.63943 561.19456 -334.56113 539192.83 -540050.12 4984.7229 41569.486 0.49587494 316.03908 320.88619 0.85911177
|
||||
310 310 6.627332 1465.7207 1493.2205 -27.499762 413.70607 630.92768 -345.49768 539150.28 -540033.83 3577.7221 41517.391 0.49649714 307.69086 312.804 0.57266056
|
||||
320 320 6.849714 1465.4884 1660.5835 -195.09515 367.20331 477.59376 -303.61686 539152.63 -540037.91 -1201.1187 41482.202 0.49691832 342.85699 347.89088 0.58244251
|
||||
330 330 7.064092 1465.9531 1506.4899 -40.536832 425.91339 568.10087 -249.05183 539108.48 -540033.08 -1066.8345 41444.504 0.49737031 310.75802 315.56257 0.62004599
|
||||
340 340 7.280941 1465.9409 1557.6309 -91.689954 381.9757 625.89222 -296.40182 539081.74 -540030.48 4892.9614 41406.266 0.49782962 321.30624 326.29428 0.60252992
|
||||
350 350 7.48787 1465.3216 1564.1509 -98.829249 418.42971 585.969 -296.62488 539077.24 -540036.78 740.63262 41386.895 0.49806264 322.55732 327.69219 0.54088039
|
||||
360 360 7.700874 1462.6063 1545.8695 -83.263187 514.18444 506.65279 -255.48445 539024 -540031.84 -7180.551 41369.254 0.49827502 319.00076 323.79932 0.66034813
|
||||
370 370 7.913417 1458.1677 1587.9359 -129.76813 389.00186 580.31846 -293.01684 539062.35 -540044.02 1831.7432 41328.293 0.49876886 327.289 332.55424 0.79099417
|
||||
380 380 8.122597 1456.1241 1571.9683 -115.84419 389.73014 617.48805 -335.78903 539071.87 -540039.48 3128.4098 41293.129 0.49919361 324.14181 329.2188 0.76588497
|
||||
390 390 8.368157 1451.8992 1566.361 -114.46186 409.57976 595.32696 -323.84233 539065.42 -540042.85 -2047.2083 41270.539 0.49946685 323.40659 328.06158 0.72893025
|
||||
400 400 8.591038 1446.0615 1528.773 -82.711545 414.46841 582.41732 -279.89532 539064.81 -540045.35 -1758.08 41241.935 0.49981326 314.95174 320.11166 0.86625721
|
||||
410 410 8.805136 1440.2008 1651.8275 -211.62673 396.56535 533.57242 -312.80543 539046.01 -540042.07 4444.0109 41209.153 0.50021086 340.45089 345.88102 0.9303561
|
||||
420 420 9.027896 1435.656 1554.4611 -118.8051 454.51384 576.06992 -316.30443 539049.5 -540045.56 3709.2794 41194.366 0.50039042 320.18805 325.47827 0.90533299
|
||||
430 430 9.254297 1427.9462 1634.1272 -206.18106 461.69471 552.57081 -278.82069 538945.64 -540038.11 -5309.7454 41192.427 0.50041397 336.91747 342.13613 0.99752281
|
||||
440 440 9.48287 1419.5459 1581.5366 -161.99068 418.65549 618.71776 -258.37568 538949.12 -540039.03 -45.053757 41173.677 0.50064185 325.71857 331.04837 1.1191906
|
||||
450 450 9.696312 1411.6639 1569.3142 -157.65035 380.53742 668.13347 -290.80748 538968.35 -540032.62 3122.8222 41154.153 0.50087936 323.37981 328.45983 1.1708438
|
||||
460 460 9.915707 1402.5334 1627.6142 -225.08079 452.17261 578.69141 -298.30585 538927.95 -540030.11 -2417.8519 41145.38 0.50098616 335.41854 340.63875 1.2610557
|
||||
470 470 10.127069 1393.2236 1617.2885 -224.06489 436.18212 569.79211 -278.51933 538933.86 -540035.19 -3103.9609 41128.381 0.50119323 333.10318 338.43628 1.3359175
|
||||
480 480 10.340579 1384.5295 1583.0615 -198.53199 460.65721 603.39994 -285.15851 538894.86 -540025.61 2315.242 41100.555 0.50153254 325.89632 331.2083 1.4388068
|
||||
490 490 10.553304 1375.6696 1607.7362 -232.06655 478.07831 546.08808 -283.66976 538902.42 -540031.78 4472.4169 41082.807 0.50174921 331.37679 336.42468 1.3533669
|
||||
500 500 10.775566 1366.0159 1653.6341 -287.61812 433.24034 598.38535 -281.95695 538837.44 -540025.77 -2921.1083 41080.827 0.5017734 340.53355 346.03811 1.3737347
|
||||
510 510 10.991695 1356.1785 1625.4343 -269.25582 430.87164 614.37229 -274.02613 538850.25 -540029.1 -514.63413 41070.415 0.5019006 334.54685 340.1105 1.4034076
|
||||
520 520 11.212936 1345.9803 1672.4272 -326.44692 410.44251 589.22282 -300.56101 538873.38 -540022.33 3423.1019 41058.605 0.50204497 344.74979 349.98307 1.3647023
|
||||
530 530 11.442425 1335.9908 1610.2842 -274.29341 453.69553 630.07905 -307.15955 538849.94 -540018.03 -1600.2251 41058.305 0.50204863 331.45503 336.99781 1.2756028
|
||||
540 540 11.689729 1325.3284 1622.8383 -297.50983 467.0454 565.42045 -284.7694 538855.1 -540019.63 -3638.2655 41052.412 0.5021207 334.16222 339.63113 1.2734996
|
||||
550 550 11.908075 1314.4631 1651.4251 -336.96202 462.52498 578.48562 -284.70119 538808.88 -540016.15 -518.70335 41032.516 0.50236417 340.19545 345.65835 1.2069185
|
||||
560 560 12.123316 1304.2928 1656.256 -351.9632 418.3626 608.41877 -267.15227 538789.68 -540024.32 2812.3348 41011.228 0.50262493 341.36426 346.71795 1.1135433
|
||||
570 570 12.334333 1294.0759 1610.4771 -316.40114 441.78983 648.31376 -262.29938 538733.04 -540018.04 -1538.1626 40999.314 0.502771 332.02401 337.14404 1.0640192
|
||||
580 580 12.55041 1282.4524 1645.2031 -362.75069 440.30488 580.58811 -236.71445 538736.27 -540024.85 -1101.6572 40983 0.50297113 339.25673 344.424 1.0664332
|
||||
590 590 12.759961 1272.0788 1684.9242 -412.84541 426.57598 579.81154 -250.95724 538728.6 -540026.39 3972.5381 40964.393 0.50319959 347.39514 352.81162 0.9481937
|
||||
600 600 12.991543 1260.9837 1675.1424 -414.15866 426.29955 601.62481 -277.0776 538735.86 -540019.69 733.89874 40959.911 0.50325466 345.33847 350.77315 0.92315425
|
||||
610 610 13.220988 1249.4355 1680.3253 -430.88979 461.94541 568.50547 -279.19131 538733 -540020.22 -2637.3171 40958.816 0.50326812 346.5244 351.87492 0.8930443
|
||||
620 620 13.434275 1238.2436 1639.1356 -400.89196 462.34964 648.9058 -282.32391 538687.09 -540016.6 -1272.7738 40948.016 0.50340084 338.09955 343.24784 0.8743544
|
||||
630 630 13.678674 1226.2102 1700.4355 -474.22536 415.43324 626.07728 -284.77036 538701.1 -540024.64 1191.1215 40932.519 0.50359143 350.55404 356.13127 0.81354721
|
||||
640 640 13.908361 1213.6625 1722.4306 -508.76811 451.82932 596.2177 -304.21125 538680.81 -540025.34 -2040.5501 40920.026 0.50374519 355.14014 360.74736 0.80500911
|
||||
650 650 14.122375 1200.523 1711.9652 -511.44222 468.66709 555.52213 -284.35989 538686.74 -540030.85 -3242.3861 40899.595 0.50399682 352.96478 358.53307 0.8449128
|
||||
660 660 14.33797 1188.0333 1686.8332 -498.79991 447.18786 623.78213 -277.2393 538662.53 -540036.47 2062.8 40868.281 0.504383 347.66952 353.26364 0.84470068
|
||||
670 670 14.552749 1176.309 1677.3756 -501.06663 432.41729 630.68477 -246.82119 538633.15 -540025.32 2018.2625 40844.215 0.50468018 345.93001 351.30318 0.79958169
|
||||
680 680 14.760923 1164.0539 1637.268 -473.21403 456.37206 620.05888 -220.36961 538603.84 -540020.32 -976.09071 40828.172 0.50487849 337.63373 342.91086 0.76511377
|
||||
690 690 14.973559 1151.5332 1658.5734 -507.04017 455.22409 597.05127 -207.88025 538576.76 -540018.31 323.34897 40810.021 0.50510305 341.94091 347.36248 0.79627601
|
||||
700 700 15.184398 1139.9903 1700.0553 -560.06498 436.02394 577.80227 -205.50405 538580.01 -540024.21 2001.9128 40793.73 0.50530475 350.53199 356.08655 0.74354299
|
||||
710 710 15.400627 1128.2643 1664.8705 -536.60628 463.70506 651.50664 -230.61516 538538.77 -540025.31 -508.86732 40784.628 0.50541753 343.34437 348.6884 0.78515878
|
||||
720 720 15.614563 1115.9411 1630.2796 -514.33852 506.57764 607.09308 -229.84152 538559.57 -540017.07 -3127.5793 40773.329 0.50555759 336.08992 341.42284 0.81059211
|
||||
730 730 15.830713 1103.0656 1694.1592 -591.09356 450.11958 627.65288 -253.85448 538551.36 -540015.43 -146.32999 40751.104 0.50583332 349.11077 354.74126 0.96159634
|
||||
740 740 16.038668 1090.6612 1721.1435 -630.48227 437.46474 606.18905 -248.87815 538542.97 -540008.35 1077.7969 40727.746 0.50612342 354.64465 360.41017 0.93961199
|
||||
750 750 16.252273 1077.6001 1706.0173 -628.41716 477.13711 591.82616 -241.11378 538505.89 -540005.96 -974.1309 40707.979 0.50636918 351.76494 357.21309 0.99061611
|
||||
760 760 16.460337 1064.8462 1671.2712 -606.42497 459.57992 620.48754 -220.77486 538487.09 -540007.33 -71.64889 40685.72 0.50664622 344.49488 349.92005 1.0059768
|
||||
770 770 16.677585 1052.4557 1681.2022 -628.74649 428.96094 608.2218 -198.40559 538475.09 -540006.2 1856.6076 40663.884 0.50691828 346.27378 351.96343 1.0837482
|
||||
780 780 16.893769 1040.723 1625.9969 -585.27381 458.27519 626.0187 -235.63783 538502.81 -540008.7 1016.2221 40649.237 0.50710094 335.13457 340.40065 1.0590112
|
||||
790 790 17.118082 1028.4064 1633.2536 -604.84719 455.65305 626.15622 -248.78737 538508.38 -540008.88 -1369.2979 40638.582 0.50723389 336.64828 341.88384 1.1357406
|
||||
800 800 17.339244 1015.4954 1666.4595 -650.9641 445.94756 657.57103 -280.18245 538498.84 -540015.1 -1043.1656 40623.317 0.50742449 343.47686 348.83548 1.1573361
|
||||
810 810 17.553809 1002.1183 1685.5373 -683.41906 440.89112 604.14181 -291.89016 538535.57 -540014.83 -581.99461 40603.767 0.50766881 347.41495 352.80847 1.2116042
|
||||
820 820 17.778791 989.15171 1678.3078 -689.15612 455.2621 599.94003 -298.7579 538514.82 -540009.96 -2027.8844 40581.116 0.50795217 345.89589 351.2764 1.2440787
|
||||
830 830 18.001953 975.707 1649.255 -673.54801 458.71883 647.01152 -302.29605 538497.69 -540017.88 -1485.4901 40550.879 0.50833092 339.85438 345.15667 1.3002628
|
||||
840 840 18.217084 962.26855 1667.3243 -705.05577 462.77662 592.72694 -279.50507 538495.49 -540012.35 -54.163113 40514.914 0.50878217 343.40682 348.92391 1.3431364
|
||||
850 850 18.440542 949.49932 1631.9134 -682.4141 478.53288 614.19826 -243.38115 538444.52 -540010.3 310.08768 40478.805 0.50923603 336.30228 341.53075 1.2799218
|
||||
860 860 18.65751 935.99845 1684.7625 -748.76409 440.77296 594.40682 -219.10467 538407.93 -540013.87 248.0022 40444.498 0.50966798 347.06325 352.6711 1.161457
|
||||
870 870 18.87971 922.58003 1694.0713 -771.49127 466.19871 609.11461 -205.02926 538339.03 -540013.71 495.00215 40411.839 0.51007988 349.28528 354.6354 1.1364619
|
||||
880 880 19.111334 908.90546 1697.4569 -788.55149 458.33805 606.14761 -189.21242 538326.84 -540014.77 986.80955 40381.983 0.510457 350.0288 355.36417 1.0987025
|
||||
890 890 19.336511 895.51995 1647.1281 -751.60817 467.89799 618.42866 -204.03381 538331.65 -540002.93 -624.82453 40355.893 0.51078701 339.51567 344.85213 1.0174293
|
||||
900 900 19.561979 881.35561 1648.538 -767.18239 482.4553 618.07345 -231.01967 538322.5 -540005.24 -1427.503 40327.852 0.51114217 339.70171 345.13656 1.0398005
|
||||
910 910 19.77894 867.61758 1644.2566 -776.639 467.74273 603.67744 -236.07867 538351.52 -540008.11 -265.82677 40294.966 0.51155933 339.01554 344.25158 1.0143413
|
||||
920 920 20.001905 853.94584 1627.6141 -773.66826 472.82171 589.79371 -219.1737 538345.65 -540005.73 -101.571 40261.021 0.51199064 335.50924 340.78304 0.97241589
|
||||
930 930 20.222736 840.36432 1647.6033 -807.23894 448.42292 585.44013 -225.33398 538337.25 -540001.93 -579.43943 40227.022 0.51242336 339.78899 345.00145 0.91803022
|
||||
940 940 20.452171 827.65554 1587.3974 -759.74184 460.78076 625.88654 -234.39212 538341.74 -540000.41 -521.27788 40191.265 0.51287926 327.35362 332.38943 0.89479535
|
||||
950 950 20.683637 814.92728 1613.2286 -798.30131 444.69207 625.45006 -220.90437 538310.82 -539997.46 690.75705 40154.389 0.51335026 332.76498 337.82638 0.85318584
|
||||
960 960 20.909569 802.68594 1582.1571 -779.47118 464.65237 620.34911 -202.28265 538285.19 -539989.82 603.28491 40120.532 0.51378346 326.13938 331.32007 0.8360227
|
||||
970 970 21.157412 790.05035 1625.6546 -835.60423 458.40436 586.65017 -213.69114 538280.37 -539993.72 -505.81997 40089.412 0.5141823 335.20752 340.43527 0.84623905
|
||||
980 980 21.386351 777.63872 1616.1839 -838.5452 489.85695 596.65508 -249.36777 538276.37 -539994.03 -720.92633 40057.048 0.51459772 333.26967 338.47472 0.79582384
|
||||
990 990 21.611019 764.76448 1625.2264 -860.46187 455.6042 582.88497 -251.36667 538315.5 -539997.18 -736.01132 40022.287 0.51504468 335.09615 340.34019 0.85681602
|
||||
1000 1000 21.840266 752.15165 1602.1524 -850.00076 440.64651 612.21179 -259.66632 538327.16 -539995.9 -659.783 39985.098 0.51552371 330.23098 335.51944 0.82229368
|
||||
1010 1010 22.061729 739.36313 1612.4766 -873.11349 456.73339 595.48756 -265.92682 538317.42 -539994.4 -805.3156 39945.679 0.51603244 332.47155 337.67068 0.84926087
|
||||
1020 1020 22.281956 726.60873 1607.6476 -881.03885 453.27344 580.3865 -263.10342 538318.42 -539994.98 -867.47906 39903.697 0.51657534 331.38231 336.63862 0.88832411
|
||||
1030 1030 22.500293 714.38154 1568.6465 -854.26499 450.07706 620.13214 -247.05848 538288.31 -539992.98 -21.052816 39859.334 0.51715028 323.35423 328.44574 0.91902456
|
||||
1040 1040 22.714615 702.14692 1585.2297 -883.08274 452.30576 586.6151 -222.99088 538272.15 -539994.18 439.19554 39815.597 0.51771837 326.8922 331.92732 0.90998278
|
||||
1050 1050 22.934165 690.07486 1604.6904 -914.61558 454.89463 577.67062 -217.9776 538243.15 -539993.38 322.83286 39774.408 0.5182545 330.83397 336.02496 0.87557251
|
||||
1060 1060 23.147485 678.22883 1616.2423 -938.01344 451.38029 587.76489 -199.22296 538184.33 -539990.34 -445.39958 39735.128 0.51876682 333.30762 338.44871 0.87231416
|
||||
1070 1070 23.371712 666.68565 1572.2135 -905.52789 463.80966 606.04348 -188.43084 538159.53 -539987.03 -163.71062 39695.243 0.51928807 323.93741 329.19376 0.91879888
|
||||
1080 1080 23.592074 655.3194 1549.8766 -894.55717 471.58122 627.43794 -171.01223 538118.27 -539983.53 642.00617 39655.854 0.51980386 319.40093 324.50755 0.92424346
|
||||
1090 1090 23.810768 643.56988 1572.9827 -929.41284 477.53512 617.3063 -155.84223 538080.67 -539981.75 -303.11208 39619.261 0.52028396 324.11211 329.35218 0.92452937
|
||||
1100 1100 24.030996 631.34926 1606.5068 -975.1575 482.38301 596.35174 -152.24071 538069.94 -539985.59 -295.74715 39582.718 0.52076429 331.14581 336.34658 0.99398777
|
||||
1110 1110 24.253748 619.40749 1650.0925 -1030.685 471.99628 581.92908 -163.37165 538056.44 -539986.19 101.99914 39545.912 0.52124898 340.30522 345.49221 0.98038296
|
||||
1120 1120 24.466358 607.80142 1601.7714 -993.96998 481.78391 604.13823 -175.98477 538075.33 -539989.29 772.03173 39510.545 0.52171556 329.92976 335.33428 1.0328339
|
||||
1130 1130 24.683317 596.14983 1585.9766 -989.82673 478.57552 593.5132 -163.56273 538080.21 -539991.31 698.29284 39478.891 0.52213387 326.73721 332.03022 1.0174001
|
||||
1140 1140 24.899456 584.55115 1528.6932 -944.14208 500.23792 618.7855 -145.95898 538068.56 -539991.59 181.46798 39450.636 0.52250783 315.01595 320.01906 1.0180086
|
||||
1150 1150 25.121842 573.2311 1532.9497 -959.71864 483.82952 595.80796 -147.60708 538091.56 -539992.86 960.828 39424.391 0.52285565 315.87623 320.88763 1.0658274
|
||||
1160 1160 25.337582 562.48544 1542.3058 -979.82036 479.02129 557.25946 -148.66969 538106.56 -539989.91 865.76041 39402.269 0.52314921 317.55574 322.8689 1.0267396
|
||||
1170 1170 25.560172 551.79114 1565.0048 -1013.2136 473.50392 595.12481 -176.67308 538082.7 -539996.66 287.39786 39383.964 0.52339237 322.51003 327.60986 1.0636049
|
||||
1180 1180 25.780628 540.84306 1560.3606 -1019.5175 472.50193 613.77621 -180.43646 538077.13 -539996.75 -273.84079 39367.233 0.5236148 321.24203 326.61818 1.0994493
|
||||
1190 1190 26.006947 529.81791 1554.3154 -1024.4975 479.61574 608.56003 -190.37193 538092.52 -539997.94 -199.37466 39350.015 0.52384391 320.26323 325.33314 1.1344811
|
||||
1200 1200 26.227567 518.37678 1598.5516 -1080.1748 475.43183 585.7003 -196.96318 538076.64 -539998.23 63.187511 39332.491 0.5240773 329.21805 334.58589 1.179388
|
||||
1210 1210 26.45494 506.92408 1597.2282 -1090.3041 478.61347 599.24396 -201.47857 538049.55 -539992.4 -282.33521 39315.294 0.52430655 328.93235 334.3036 1.1889983
|
||||
1220 1220 26.678579 495.3273 1606.9452 -1111.6179 486.00588 549.43523 -204.38154 538078.12 -539992.38 604.77764 39297.911 0.52453847 331.09004 336.35084 1.1693315
|
||||
1230 1230 26.910881 483.97099 1552.6316 -1068.6606 472.98644 610.41417 -176.61168 538037.16 -539988.94 470.47936 39282.921 0.52473863 319.75816 324.99789 1.0988695
|
||||
1240 1240 27.131567 472.33281 1542.3666 -1070.0338 489.16026 584.28947 -175.21695 538035.4 -539991.65 -39.470875 39269.955 0.52491188 317.74163 322.82092 1.1481824
|
||||
1250 1250 27.361988 461.11742 1519.0832 -1057.9658 473.26317 593.83851 -175.20668 538033.43 -539994.75 295.86367 39257.488 0.52507858 312.91207 317.94819 1.1297909
|
||||
1260 1260 27.586596 450.3583 1527.6842 -1077.3259 485.88507 599.1393 -175.2479 537977.99 -539996.56 432.81529 39246.428 0.52522655 314.61209 319.7779 1.0772012
|
||||
1270 1270 27.813668 439.18619 1544.6237 -1105.4375 482.11644 557.47819 -180.22821 537997.38 -540002.38 -298.3561 39236.936 0.52535361 318.30327 323.34421 1.0481196
|
||||
1280 1280 28.035589 428.46106 1516.596 -1088.1349 504.49165 596.2217 -191.79409 537968.4 -539999.7 -883.68236 39226.429 0.52549433 312.38724 317.45893 1.0652888
|
||||
1290 1290 28.263998 417.63805 1546.4541 -1128.8161 479.2285 593.89919 -185.11562 537964.93 -540001.23 -50.607033 39213.194 0.52567168 318.46765 323.73839 1.0273567
|
||||
1300 1300 28.482059 407.00807 1551.335 -1144.327 493.43178 574.48856 -175.61939 537958.65 -539998.7 123.574 39199.722 0.52585235 319.7532 324.78784 0.9752765
|
||||
1310 1310 28.704087 395.94205 1538.6343 -1142.6923 491.37859 591.0781 -184.30661 537953.49 -539994.21 -524.8278 39186.687 0.52602726 317.02529 322.10872 1.0074745
|
||||
1320 1320 28.920503 384.90905 1530.8244 -1145.9153 476.59333 569.84151 -182.12499 537989.64 -539996.56 21.826355 39172.368 0.52621955 315.37027 320.49323 0.9633641
|
||||
1330 1330 29.141909 374.26223 1511.5796 -1137.3173 475.38356 601.06911 -174.11503 537961.77 -539992.81 516.38488 39158.343 0.52640802 311.48105 316.4728 0.93392709
|
||||
1340 1340 29.362343 364.32413 1500.0476 -1135.7235 483.5558 569.29153 -175.60404 537991.19 -539992.7 243.67538 39146.39 0.52656875 309.10478 314.05501 0.9335977
|
||||
1350 1350 29.592061 354.55464 1504.469 -1149.9143 490.62162 587.58927 -186.35248 537961.88 -539995.1 -381.78526 39135.483 0.52671551 310.21158 315.01201 0.8736878
|
||||
1360 1360 29.816398 344.35547 1531.3642 -1187.0088 491.21584 579.89411 -193.76413 537943.58 -539990.58 -244.2355 39123.584 0.5268757 315.75953 320.64866 0.87888611
|
||||
1370 1370 30.039889 334.27989 1515.0842 -1180.8043 488.03531 574.19257 -211.87448 537993.57 -539991.08 -249.97543 39110.893 0.52704667 312.25817 317.23298 0.8832415
|
||||
1380 1380 30.272868 323.86696 1538.6119 -1214.745 485.08686 582.87805 -225.29898 537973.87 -539986.54 -739.02426 39097.267 0.52723035 317.12737 322.16729 0.88094849
|
||||
1390 1390 30.496249 313.80794 1533.3067 -1219.4987 481.37523 588.64375 -234.24759 537976.62 -539986.05 -655.28833 39081.143 0.52744788 315.91691 321.06481 0.86113555
|
||||
1400 1400 30.725094 303.79864 1530.9473 -1227.1487 480.72027 590.16215 -215.86567 537959.68 -539992.21 -330.73807 39062.732 0.52769647 315.41341 320.56481 0.87174767
|
||||
1410 1410 30.951381 293.51075 1533.2975 -1239.7868 491.09148 572.9868 -198.65749 537930.68 -539987.8 -65.486938 39043.309 0.52795899 316.19674 321.05974 0.86744465
|
||||
1420 1420 31.181557 283.71084 1526.6328 -1242.922 495.08331 568.48527 -176.82189 537902.75 -539990.49 21.532166 39023.934 0.52822111 314.51268 319.62568 0.94073093
|
||||
1430 1430 31.408995 273.976 1499.5001 -1225.5241 493.7511 599.34826 -163.21126 537865.36 -539986.48 -139.4696 39004.889 0.52847903 308.9433 313.92488 0.96423296
|
||||
1440 1440 31.639168 264.37595 1479.3112 -1214.9353 485.97735 626.51291 -168.73441 537862.24 -539985.08 -5.1376016 38985.764 0.52873828 304.69592 309.69382 0.96018344
|
||||
1450 1450 31.86538 254.48311 1516.8238 -1262.3406 485.20611 584.42229 -187.84777 537878.3 -539988.09 -409.87731 38966.698 0.528997 312.38753 317.54805 0.98256115
|
||||
1460 1460 32.097869 244.44609 1528.0096 -1283.5635 475.14932 572.1757 -195.03467 537887.83 -539982.93 -382.07163 38946.576 0.5292703 314.82863 319.87313 1.0231637
|
||||
1470 1470 32.334475 234.92186 1506.9672 -1272.0453 483.58859 574.09386 -193.42819 537901.5 -539985.43 -556.48369 38925.157 0.52956153 310.53209 315.46775 1.0098195
|
||||
1480 1480 32.561381 225.54727 1504.4567 -1278.9094 488.61689 565.0204 -174.14691 537885.2 -539984.52 -359.42169 38902.063 0.52987591 309.97065 314.91696 1.0586336
|
||||
1490 1490 32.794577 216.38416 1466.2284 -1249.8443 509.51688 596.47771 -171.13996 537848.83 -539986.88 -260.22681 38877.931 0.53020481 302.13725 306.92154 1.0184879
|
||||
1500 1500 33.026393 206.69536 1483.4352 -1276.7398 489.094 572.06657 -180.74977 537863.53 -539990.17 -374.65638 38853.144 0.53054306 305.41421 310.49034 1.0965311
|
||||
1510 1510 33.253073 197.53496 1470.5518 -1273.0168 496.4778 572.70296 -188.04176 537867.9 -539990.72 -194.44393 38827.445 0.53089421 302.98152 307.8031 1.0683639
|
||||
1520 1520 33.486049 188.48557 1505.5349 -1317.0494 482.1399 549.60023 -188.37002 537878.58 -539995.49 -303.59474 38801.329 0.53125155 310.28121 315.125 1.0947178
|
||||
1530 1530 33.71214 180.01627 1478.9048 -1298.8885 480.66008 576.52332 -189.11463 537879.38 -539993.74 -93.728814 38774.647 0.53161711 304.77682 309.54442 1.0885542
|
||||
1540 1540 33.945085 171.52164 1446.5122 -1274.9905 501.65604 592.7318 -194.77694 537883.38 -539991.88 -572.03929 38747.789 0.53198561 297.926 302.75623 1.081108
|
||||
1550 1550 34.169209 162.60918 1457.9287 -1295.3195 486.66451 571.43484 -187.48201 537884.26 -539989.54 -853.52486 38719.251 0.53237771 300.30512 305.13923 1.10264
|
||||
1560 1560 34.402741 154.14961 1460.7712 -1306.6216 487.11697 573.05525 -179.37345 537856.59 -539987.73 206.95258 38688.466 0.53280133 300.76679 305.73882 1.0954494
|
||||
1570 1570 34.633793 145.6307 1495.1533 -1349.5226 487.99972 554.96647 -191.74891 537850.24 -539993.78 -213.86136 38658.392 0.53321581 308.13343 312.9642 1.0627758
|
||||
1580 1580 34.858544 137.39237 1453.073 -1315.6806 505.50016 572.68038 -203.83828 537848.17 -539990.51 -661.68831 38628.081 0.53363422 299.22674 304.14568 1.0534877
|
||||
1590 1590 35.087313 129.05492 1470.1644 -1341.1095 501.44319 556.99456 -200.18914 537839.64 -539995.46 -568.78912 38595.999 0.53407779 302.89304 307.72799 1.0561465
|
||||
1600 1600 35.314759 120.98183 1474.539 -1353.5572 501.88809 579.32612 -190.98534 537804.72 -539996.91 -160.89634 38562.46 0.53454229 303.82394 308.64511 1.0563809
|
||||
1610 1610 35.54699 112.95651 1460.2249 -1347.2684 507.62493 568.61569 -186.36471 537806.85 -539992.66 -173.77943 38528.878 0.5350082 300.96155 305.65977 1.0244687
|
||||
1620 1620 35.775333 105.14119 1417.5884 -1312.4472 509.86727 587.11752 -178.54456 537794.49 -539991.12 -986.38798 38495.018 0.53547879 292.14329 296.7195 1.025421
|
||||
1630 1630 36.00793 96.99965 1437.5733 -1340.5736 501.20257 559.09339 -183.47706 537795.68 -539989.89 -337.67771 38458.687 0.53598465 296.23298 300.93861 0.96783706
|
||||
1640 1640 36.240331 89.301341 1442.9464 -1353.6451 499.24329 557.10277 -189.77016 537785.82 -539988.95 -217.33207 38421.605 0.53650195 297.30451 302.041 1.0162812
|
||||
1650 1650 36.464999 82.272541 1418.4528 -1336.1802 512.15045 576.54801 -197.74469 537770.95 -539985.93 -765.69935 38384.269 0.53702379 292.16195 296.91165 1.003587
|
||||
1660 1660 36.696163 75.245147 1432.3065 -1357.0613 504.60866 561.06335 -182.84394 537758.28 -539981.97 -720.77431 38345.103 0.53757232 295.09799 299.8321 0.97222873
|
||||
1670 1670 36.921469 67.974343 1462.3052 -1394.3308 508.79216 571.9667 -187.97716 537720.4 -539984.82 -728.38004 38304.006 0.53814909 301.39433 306.11908 0.97819013
|
||||
1680 1680 37.156748 60.242602 1487.7274 -1427.4848 489.91874 550.06024 -193.29007 537746.63 -539988.16 -117.94688 38261.502 0.53874692 306.67673 311.465 0.94713061
|
||||
1690 1690 37.383504 53.143919 1459.148 -1406.0041 479.9147 580.91763 -186.24589 537744.92 -539985.86 -692.45728 38219.174 0.53934357 300.68984 305.45048 0.99146043
|
||||
1700 1700 37.614368 45.953602 1426.9308 -1380.9772 497.60714 580.50612 -166.09691 537725.11 -539986.46 -844.43524 38175.5 0.53996061 294.09174 298.73772 0.90668449
|
||||
1710 1710 37.847542 38.964967 1436.2145 -1397.2495 507.68713 561.14384 -167.73914 537716.98 -539981.32 -377.11797 38130.02 0.54060465 295.93443 300.65779 0.95966541
|
||||
1720 1720 38.071033 31.75435 1459.2052 -1427.4509 504.38186 553.04689 -168.58594 537710.3 -539981.5 -367.33181 38084.217 0.54125482 300.78718 305.47781 0.96077303
|
||||
1730 1730 38.298399 24.463684 1486.6879 -1462.2242 495.52339 528.05137 -156.11454 537702 -539982.96 -322.91733 38038.426 0.54190639 306.39559 311.27389 0.89344382
|
||||
1740 1740 38.528471 17.443572 1469.0301 -1451.5866 501.23042 555.32899 -163.40791 537688.49 -539982.76 -575.76272 37992.635 0.54255953 302.56905 307.53139 0.97367765
|
||||
1750 1750 38.760203 10.226222 1468.5048 -1458.2786 483.79386 557.22663 -180.9805 537725.87 -539987.79 -144.3588 37946.413 0.54322041 302.65462 307.44452 0.92710718
|
||||
1760 1760 38.988632 3.3338713 1455.7767 -1452.4428 492.16679 580.418 -196.41241 537718.11 -539984.89 -447.17625 37900.791 0.54387429 300.01777 304.78831 0.90201134
|
||||
1770 1770 39.221733 -4.4436072 1514.2285 -1518.6721 498.58626 543.0597 -201.20107 537697.54 -539988.08 -413.5874 37855.167 0.54452978 311.8641 317.03639 0.9175616
|
||||
1780 1780 39.462746 -12.078178 1500.0141 -1512.0923 510.8842 537.91557 -190.57863 537688.29 -539987.37 -281.34559 37809.557 0.54518666 309.0417 314.07409 0.88137104
|
||||
1790 1790 39.70076 -19.807866 1489.6217 -1509.4295 512.47719 540.74673 -173.01134 537672.4 -539983.96 -594.2773 37764.312 0.54583984 306.88911 311.89004 0.89141439
|
||||
1800 1800 39.999239 -27.551935 1454.1881 -1481.74 504.43406 587.85284 -163.0931 537659.52 -539985.61 -562.902 37718.536 0.54650229 299.65393 304.46526 0.88194202
|
||||
1810 1810 40.240858 -35.172046 1461.1948 -1496.3668 506.76051 559.34064 -159.78596 537650.98 -539986.62 93.333143 37672.584 0.54716889 301.01216 305.92428 0.90215653
|
||||
1820 1820 40.478228 -42.544395 1464.1727 -1506.717 511.80012 555.63005 -146.87939 537615.87 -539991.66 -235.83431 37628.272 0.54781325 301.84224 306.52652 0.94643867
|
||||
1830 1830 40.712435 -50.408898 1455.5933 -1506.0022 516.85237 571.75274 -143.477 537588.37 -539995.28 -657.1656 37584.697 0.54844838 300.1439 304.75432 0.89308276
|
||||
1840 1840 40.944117 -57.74015 1439.3155 -1497.0556 508.44952 551.85922 -133.91203 537602.46 -539988.67 74.452185 37540.779 0.54908999 296.68313 301.3222 0.9312283
|
||||
1850 1850 41.179574 -64.1309 1424.4531 -1488.584 510.53555 557.24559 -140.10065 537612.54 -539983.68 478.00794 37498.661 0.54970672 293.49702 298.20289 0.93735246
|
||||
1860 1860 41.409342 -71.003858 1463.0623 -1534.0661 494.22469 530.44018 -152.81505 537636.97 -539982.44 91.961324 37459.697 0.5502785 301.5481 306.34354 0.84675017
|
||||
1870 1870 41.644415 -77.648795 1427.4781 -1505.1269 491.02394 561.49148 -151.1223 537636.43 -539980.02 -435.92195 37422.477 0.5508258 294.2896 298.83391 0.94385309
|
||||
1880 1880 41.904945 -83.937246 1408.3625 -1492.2997 496.49653 563.43084 -154.07954 537636.6 -539982.97 191.50779 37385.544 0.55136996 290.28708 294.84415 0.9072399
|
||||
1890 1890 42.140914 -90.055778 1415.472 -1505.5278 506.7446 556.72837 -168.16962 537629.16 -539984.5 66.201503 37350.415 0.55188853 291.88679 296.31605 0.94481507
|
||||
1900 1900 42.381274 -96.47075 1431.3413 -1527.812 519.74922 544.01957 -192.65467 537633.12 -539988.67 -796.13306 37316.64 0.55238804 294.95092 299.64568 0.94032731
|
||||
1910 1910 42.618679 -102.85417 1429.9108 -1532.765 496.58603 552.34631 -203.14772 537655.96 -539987.35 -1079.2969 37281.465 0.55290922 294.59953 299.3099 1.0120105
|
||||
1920 1920 42.853256 -109.00048 1451.2983 -1560.2988 504.47992 539.89277 -189.83624 537617.75 -539982.83 -162.49828 37244.135 0.55346342 299.01729 303.77465 1.0513433
|
||||
1930 1930 43.094871 -114.90526 1443.6048 -1558.51 513.67097 531.71647 -174.66654 537610.57 -539982.62 187.46093 37207.476 0.55400871 297.54402 302.1569 1.0605547
|
||||
1940 1940 43.329949 -120.50564 1404.7013 -1525.207 504.52336 572.28422 -159.44687 537600.18 -539977.31 -735.06991 37172.415 0.55453126 289.46595 294.00591 1.0484137
|
||||
1950 1950 43.56525 -126.12492 1413.284 -1539.4089 516.22056 561.97444 -159.40311 537594.29 -539979.2 -239.01279 37136.578 0.55506638 291.05888 295.75975 1.1398655
|
||||
1960 1960 43.801592 -131.2896 1429.1674 -1560.457 504.07961 554.2537 -175.64758 537611.38 -539978.46 226.43877 37101.172 0.55559608 294.46237 299.12106 1.0779577
|
||||
1970 1970 44.036043 -136.70492 1441.4232 -1578.1281 516.78111 551.13969 -181.42271 537584.57 -539980.88 23.658598 37067.725 0.55609742 296.90884 301.66921 1.1210845
|
||||
1980 1980 44.271311 -142.78731 1440.1051 -1582.8924 508.11976 532.18635 -172.6671 537588.62 -539978.74 -604.40478 37035.477 0.55658163 296.87807 301.39775 1.111257
|
||||
1990 1990 44.505131 -148.45813 1420.5171 -1568.9752 521.95895 535.64727 -167.03945 537590.49 -539975.13 -722.04634 37002.397 0.55707921 292.74976 297.2732 1.1461384
|
||||
2000 2000 44.73314 -153.70316 1413.1112 -1566.8144 500.23407 577.00843 -176.66202 537589.81 -539978.18 77.164357 36968.346 0.55759232 290.88401 295.72127 1.1443678
|
||||
Loop time of 44.7332 on 4 procs for 2000 steps with 2800 atoms
|
||||
|
||||
Performance: 3.863 ns/day, 6.213 hours/ns, 44.710 timesteps/s
|
||||
99.0% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 6.2146 | 6.7951 | 7.2455 | 14.2 | 15.19
|
||||
Bond | 0.40987 | 0.42168 | 0.43298 | 1.5 | 0.94
|
||||
Kspace | 24.004 | 24.445 | 25.016 | 7.4 | 54.65
|
||||
Neigh | 0.58942 | 0.58983 | 0.5902 | 0.0 | 1.32
|
||||
Comm | 0.25569 | 0.25754 | 0.25878 | 0.2 | 0.58
|
||||
Output | 0.009785 | 0.011768 | 0.01571 | 2.1 | 0.03
|
||||
Modify | 12.178 | 12.188 | 12.197 | 0.2 | 27.25
|
||||
Other | | 0.02401 | | | 0.05
|
||||
|
||||
Nlocal: 700.000 ave 712 max 682 min
|
||||
Histogram: 1 0 0 0 0 0 0 2 0 1
|
||||
Nghost: 4507.00 ave 4666 max 4371 min
|
||||
Histogram: 1 0 0 1 0 1 0 0 0 1
|
||||
Neighs: 121324.0 ave 132538 max 108358 min
|
||||
Histogram: 1 0 0 0 1 0 0 1 0 1
|
||||
|
||||
Total # of neighbors = 485295
|
||||
Ave neighs/atom = 173.31964
|
||||
Ave special neighs/atom = 11.714286
|
||||
Neighbor list builds = 115
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:44
|
||||
Reference in New Issue
Block a user