forked from lijiext/lammps
253 lines
24 KiB
Groff
253 lines
24 KiB
Groff
LAMMPS (27 Nov 2018)
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using 1 OpenMP thread(s) per MPI task
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units real
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boundary p p p
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atom_style full
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bond_style harmonic
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angle_style harmonic
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special_bonds lj/coul 0.0 0.0 0.5
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pair_style lj/cut/coul/long 12.0 12.0
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kspace_style pppm 1.0e-3
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read_data data.swm4-ndp
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orthogonal box = (-12 -12 -12) to (12 12 12)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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2500 atoms
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scanning bonds ...
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1 = max bonds/atom
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scanning angles ...
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1 = max angles/atom
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reading bonds ...
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2000 bonds
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reading angles ...
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500 angles
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4 = max # of 1-2 neighbors
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3 = max # of 1-3 neighbors
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3 = max # of 1-4 neighbors
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4 = max # of special neighbors
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pair_coeff 1 1 0.210939 3.183950 # ODw ODw
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pair_coeff * 2* 0.000000 0.0
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group ATOMS type 1:3
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2000 atoms in group ATOMS
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group CORES type 1
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500 atoms in group CORES
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group DRUDES type 4
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500 atoms in group DRUDES
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variable TK equal 300.0
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variable TDK equal 1.0
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variable PBAR equal 1.0
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neighbor 2.0 bin
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timestep 1.0
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fix DRUDE all drude C N N D
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velocity ATOMS create ${TK} 12345
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velocity ATOMS create 300 12345
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velocity DRUDES create ${TDK} 12345
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velocity DRUDES create 1 12345
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delete_bonds ATOMS multi
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PPPM initialization ...
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using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
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G vector (1/distance) = 0.217457
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grid = 10 10 10
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stencil order = 5
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estimated absolute RMS force accuracy = 0.197288
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estimated relative force accuracy = 0.000594128
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using double precision FFTs
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3d grid and FFT values/proc = 3375 1000
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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: 4
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New max number of 1-2 to 1-4 neighbors: 4 (+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 = 14
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ghost atom cutoff = 14
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binsize = 7, bins = 4 4 4
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1 neighbor lists, perpetual/occasional/extra = 1 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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2000 total bonds, 500 turned on, 1500 turned off
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500 total angles, 0 turned on, 500 turned off
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0 total dihedrals, 0 turned on, 0 turned off
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0 total impropers, 0 turned on, 0 turned off
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comm_modify vel yes
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compute TATOM ATOMS temp/com
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compute TEMP all temp/drude
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fix DTDIR all drude/transform/direct
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fix RIGID ATOMS rigid/npt/small molecule temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 500
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fix RIGID ATOMS rigid/npt/small molecule temp 300 ${TK} 100 iso ${PBAR} ${PBAR} 500
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fix RIGID ATOMS rigid/npt/small molecule temp 300 300 100 iso ${PBAR} ${PBAR} 500
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fix RIGID ATOMS rigid/npt/small molecule temp 300 300 100 iso 1 ${PBAR} 500
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fix RIGID ATOMS rigid/npt/small molecule temp 300 300 100 iso 1 1 500
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500 rigid bodies with 2000 atoms
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0.832099 = max distance from body owner to body atom
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fix_modify RIGID temp TATOM press thermo_press
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WARNING: Temperature for fix modify is not for group all (src/RIGID/fix_rigid_nh_small.cpp:1338)
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fix NVT DRUDES nvt temp ${TDK} ${TDK} 100.0
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fix NVT DRUDES nvt temp 1 ${TDK} 100.0
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fix NVT DRUDES nvt temp 1 1 100.0
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fix DTINV all drude/transform/inverse
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thermo_style custom step cpu etotal ke pe ebond eangle evdwl ecoul elong press vol temp c_TEMP[1] c_TEMP[2]
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thermo 20
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run 2000
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PPPM initialization ...
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using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
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G vector (1/distance) = 0.217457
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grid = 10 10 10
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stencil order = 5
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estimated absolute RMS force accuracy = 0.197288
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estimated relative force accuracy = 0.000594128
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using double precision FFTs
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3d grid and FFT values/proc = 3375 1000
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Per MPI rank memory allocation (min/avg/max) = 36.15 | 36.15 | 36.15 Mbytes
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Step CPU TotEng KinEng PotEng E_bond E_angle E_vdwl E_coul E_long Press Volume Temp c_TEMP[1] c_TEMP[2]
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0 0 4568.0415 903.41148 3664.63 623.46454 0 2890.2449 157955.66 -157804.74 244591.08 13824 202.18534 295.64644 14.858785
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20 1.3635511 3742.6843 5338.7884 -1596.1041 567.30749 0 662.23765 155098.37 -157924.01 31679.425 13979.574 1194.8318 1690.2246 201.65659
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40 2.8319206 2752.8326 4407.7651 -1654.9326 793.00136 0 870.3308 154593.76 -157912.03 27394.569 14278.56 986.46689 1450.7477 55.932383
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60 4.2769592 1995.5898 3982.037 -1986.4472 660.67727 0 750.60931 154536.67 -157934.4 22230.525 14691.401 891.18805 1315.7323 40.317105
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80 5.6864653 1376.4611 3451.5427 -2075.0816 617.739 0 606.36728 154625.69 -157924.88 17342.361 15201.343 772.46234 1147.1933 21.455572
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100 7.0593393 885.62035 3037.6307 -2152.0103 536.23281 0 448.92338 154793.05 -157930.22 13263.277 15783.251 679.82798 1011.6853 14.753602
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120 8.3966329 487.59021 2926.9825 -2439.3923 534.45241 0 332.92674 154624.58 -157931.35 8680.1218 16409.225 655.06468 977.01117 9.8615821
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140 9.6922171 159.94255 2531.0921 -2371.1495 507.26507 0 248.61566 154802.72 -157929.75 6400.0155 17052.819 566.4636 845.55884 7.140197
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160 10.950651 -100.91956 2408.1664 -2509.0859 490.99483 0 134.36058 154800.6 -157935.04 3836.9925 17698.151 538.95257 805.1915 5.3968131
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180 12.172047 -313.40678 2221.7371 -2535.1439 469.97826 0 75.806422 154853.24 -157934.17 1959.0003 18334.826 497.22932 743.13919 4.4151403
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200 13.369177 -490.93825 2067.2564 -2558.1946 455.16083 0 77.543554 154841.16 -157932.06 1193.4025 18956.449 462.65622 691.72198 3.5993868
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220 14.438093 -642.88359 1962.7222 -2605.6058 481.40176 0 64.823738 154779.31 -157931.14 258.47931 19559.018 439.26127 657.06568 2.7739198
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240 15.577558 -770.43472 1795.7362 -2566.1709 467.25739 0 68.825446 154830.01 -157932.26 19.605411 20139.418 401.88945 601.23804 2.3884997
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260 16.688265 -878.62151 1752.9509 -2631.5724 476.39236 0 71.926651 154747.16 -157927.05 -779.07206 20696.166 392.31402 587.06568 2.0260792
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280 17.682964 -971.81622 1649.6272 -2621.4434 473.84812 0 58.450385 154779.58 -157933.32 -1008.5258 21226.441 369.18995 552.55677 1.7179235
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300 18.755012 -1057.4737 1581.0153 -2638.4889 480.33302 0 92.047223 154721.85 -157932.72 -1272.4892 21728.979 353.83447 529.64527 1.5051853
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320 19.774572 -1132.8157 1506.8725 -2639.6882 477.53234 0 107.39639 154707.65 -157932.27 -1097.9626 22203.697 337.24116 504.84512 1.3587573
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340 20.69206 -1199.489 1494.9584 -2694.4474 479.87519 0 106.49874 154656.38 -157937.2 -1428.8049 22652.416 334.57476 500.90442 1.2462835
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360 21.652272 -1264.9018 1440.9759 -2705.8778 491.74088 0 107.21802 154624.72 -157929.55 -1585.5815 23073.033 322.49337 482.81675 1.2016239
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380 22.541014 -1323.4812 1376.8139 -2700.295 497.62389 0 130.73162 154602.95 -157931.6 -1822.4176 23465.34 308.13377 461.36583 1.0533711
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400 23.429899 -1373.4313 1375.7746 -2749.2059 504.5216 0 124.40122 154554.57 -157932.7 -2024.2519 23828.151 307.90118 461.05182 0.98409512
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420 24.30185 -1426.2004 1375.0825 -2801.2829 515.4234 0 141.95789 154473.92 -157932.58 -2211.7434 24159.844 307.74628 460.87881 0.86572884
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440 25.220268 -1475.8906 1324.8476 -2800.7382 535.08125 0 196.94504 154398.6 -157931.36 -1603.3424 24460.372 296.50361 443.98822 0.94139759
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460 26.069995 -1526.8146 1312.6512 -2839.4658 567.30401 0 263.15706 154263.01 -157932.94 -1446.573 24734.601 293.77403 439.95008 0.83440493
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480 26.912804 -1575.0902 1310.7022 -2885.7924 595.89933 0 312.71625 154137.37 -157931.78 -1115.9617 24986.067 293.33784 439.29118 0.84448526
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500 27.750046 -1625.867 1316.9545 -2942.8215 622.71944 0 334.05272 154029.75 -157929.34 -1178.3349 25218.467 294.73713 441.38984 0.84223525
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520 28.580007 -1677.8147 1275.1901 -2953.0048 636.81498 0 364.43482 153975.25 -157929.51 -1185.7191 25432.383 285.39015 427.42176 0.75616765
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540 29.461706 -1724.6335 1253.4762 -2978.1096 632.62875 0 336.7701 153984.65 -157932.16 -1475.652 25627.637 280.53054 420.14989 0.73078744
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560 30.284055 -1768.8039 1262.2867 -3031.0907 642.26972 0 309.98943 153946.77 -157930.12 -1811.8157 25800.729 282.50237 423.09732 0.74744177
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580 31.099254 -1811.2401 1227.9083 -3039.1484 678.22201 0 368.41929 153846.44 -157932.23 -1409.4088 25948.882 274.80841 411.53414 0.80732891
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600 31.912324 -1853.2774 1206.9943 -3060.2717 700.63403 0 436.68693 153737.89 -157935.48 -992.41608 26077.285 270.12781 404.5385 0.76616257
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620 32.720867 -1895.189 1204.3588 -3099.5478 691.72649 0 400.33253 153741.91 -157933.52 -1388.6703 26189.589 269.53797 403.65884 0.75715127
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640 33.582986 -1935.0173 1187.9183 -3122.9356 705.21393 0 424.23263 153679.52 -157931.9 -1350.2348 26282.622 265.85856 398.13366 0.77665339
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660 34.390937 -1971.7086 1162.7479 -3134.4565 702.26031 0 428.42789 153668.92 -157934.06 -1188.7971 26357.244 260.22536 389.70613 0.74337722
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680 35.194277 -2009.3204 1181.9615 -3191.282 730.54911 0 440.01944 153571.31 -157933.16 -1362.8153 26413.989 264.52542 396.12452 0.79816042
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700 35.997317 -2050.9709 1191.8391 -3242.8101 753.00327 0 467.6939 153468.36 -157931.87 -1482.0887 26451.007 266.73604 399.41272 0.84921753
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720 36.797657 -2089.4271 1150.0076 -3239.4347 754.31976 0 503.35736 153436.75 -157933.87 -1244.458 26468.888 257.37407 385.38778 0.83191363
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740 37.600469 -2125.3798 1154.3541 -3279.7339 774.13557 0 529.42004 153350.85 -157934.14 -1118.7575 26470.499 258.34683 386.83315 0.85749243
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760 38.401939 -2161.7135 1130.3511 -3292.0647 796.77441 0 536.43801 153307.45 -157932.73 -1175.0129 26456.703 252.9749 378.79415 0.83045948
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780 39.260591 -2198.2814 1150.3816 -3348.6631 831.65486 0 563.13944 153188.89 -157932.35 -1176.261 26427.139 257.45777 385.51594 0.82651674
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800 40.064371 -2234.1521 1110.6647 -3344.8168 855.23508 0 601.01417 153131.92 -157932.98 -862.30786 26382.746 248.56904 372.17004 0.86990233
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820 40.870016 -2267.8439 1102.4715 -3370.3153 860.65298 0 594.70187 153108.56 -157934.23 -1010.8125 26326.235 246.73537 369.40044 0.91177598
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840 41.681368 -2299.1566 1078.3708 -3377.5273 859.59901 0 593.35932 153101.25 -157931.73 -865.53535 26257.386 241.34159 361.33643 0.86924241
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860 42.495518 -2331.8875 1107.384 -3439.2715 881.30207 0 614.64915 152998.03 -157933.26 -1071.9258 26177.36 247.83481 371.04249 0.92379597
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880 43.30765 -2362.8811 1111.5783 -3474.4594 878.94272 0 592.04533 152990.05 -157935.5 -1381.2745 26084.115 248.77351 372.40018 1.0226212
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900 44.121972 -2394.8169 1068.126 -3462.9429 875.67985 0 600.20259 152996.32 -157935.15 -1082.6484 25975.468 239.0488 357.84385 0.98060155
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920 44.942671 -2427.7497 1051.3836 -3479.1333 900.00235 0 630.10877 152926.67 -157935.91 -1219.7107 25853.048 235.30182 352.19248 1.049881
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940 45.823624 -2454.734 1033.0018 -3487.7359 898.98611 0 622.98212 152924.56 -157934.26 -1017.3685 25716.622 231.18793 346.03843 1.0245683
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960 46.651637 -2482.3376 1051.4989 -3533.8365 882.79039 0 607.4772 152907.91 -157932.02 -1287.7224 25567.669 235.32761 352.20104 1.1100984
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980 47.483709 -2510.9021 1063.1436 -3574.0457 917.45654 0 628.78148 152815.06 -157935.34 -1318.0782 25404.812 237.93373 356.07751 1.1703057
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1000 48.3218 -2539.3123 1076.5262 -3615.8385 929.24497 0 620.5376 152770.95 -157936.57 -1437.1421 25228.96 240.92878 360.5539 1.1966823
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1020 49.120018 -2568.5635 1047.1393 -3615.7027 927.28535 0 622.11842 152769.9 -157935 -1455.4685 25039.532 234.35192 350.71529 1.1564745
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1040 49.90245 -2600.2331 1062.6806 -3662.9136 955.48542 0 644.04662 152672.56 -157935.01 -1384.5306 24836.175 237.83009 355.87178 1.2710552
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1060 50.69897 -2630.1462 1061.5152 -3691.6614 986.58819 0 682.07977 152579.13 -157939.46 -1344.1472 24620.038 237.56929 355.4358 1.3611209
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1080 51.503865 -2659.3124 1028.5625 -3687.8749 1013.1448 0 748.60853 152486.11 -157935.74 -632.77731 24393.781 230.1944 344.4159 1.2910154
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1100 52.317019 -2686.7631 1046.6402 -3733.4033 1010.8277 0 734.27617 152460.31 -157938.82 -853.90087 24163.398 234.24022 350.47672 1.2987412
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1120 53.191877 -2717.3602 1100.2788 -3817.639 1053.1519 0 729.94563 152339.1 -157939.84 -1341.3046 23928.078 246.24466 368.47141 1.2986799
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1140 54.021756 -2749.0229 1075.5657 -3824.5886 1053.2247 0 772.2959 152288.35 -157938.46 -589.3316 23686.107 240.71381 360.21003 1.2399432
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1160 54.861993 -2781.7214 1067.9567 -3849.6781 1074.5488 0 806.08569 152208.08 -157938.39 -831.19568 23442.775 239.0109 357.6544 1.2458686
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1180 55.710942 -2810.148 1089.8079 -3899.9559 1109.6809 0 845.87985 152083.25 -157938.76 -222.17835 23198.413 243.90125 365.01942 1.1770946
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1200 56.57052 -2842.1991 1074.027 -3916.2261 1125.4801 0 878.8665 152014.69 -157935.26 -448.25353 22957.682 240.36945 359.7275 1.1726032
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1220 57.436566 -2870.9683 1065.5007 -3936.469 1121.3024 0 895.48147 151984.11 -157937.36 -49.04933 22721.016 238.46125 356.86483 1.1771853
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1240 58.31029 -2898.6134 1082.9239 -3981.5374 1156.8878 0 872.68215 151926.15 -157937.26 -519.72203 22490.6 242.3606 362.72866 1.139753
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1260 59.192157 -2928.7913 1040.5848 -3969.3761 1145.0651 0 909.81511 151912.71 -157936.97 -29.590267 22264.147 232.88502 348.55509 1.0791106
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1280 60.142411 -2955.6846 1022.8912 -3978.5758 1140.672 0 883.63602 151933.74 -157936.62 -175.91605 22043.467 228.92516 342.58962 1.1383994
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1300 61.07528 -2981.9373 1075.9497 -4057.887 1158.7075 0 849.86519 151871.92 -157938.38 -934.6555 21827.24 240.79975 360.40764 1.1023778
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1320 62.024172 -3008.7547 1034.6665 -4043.4212 1150.8314 0 884.82764 151858.67 -157937.75 -365.70526 21611.763 231.56049 346.60301 1.0123134
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1340 62.982555 -3034.4981 1059.0543 -4093.5524 1167.4937 0 873.78686 151802.9 -157937.73 -607.20768 21399.603 237.01853 354.83546 0.91062335
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1360 63.941291 -3061.6404 1086.842 -4148.4824 1203.2944 0 877.27308 151711.62 -157940.67 -877.19102 21189.111 243.23747 364.15541 0.91512372
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1380 64.90951 -3092.7485 1046.5902 -4139.3388 1239.0597 0 915.00432 151646.1 -157939.51 -519.03533 20978.348 234.22904 350.66459 0.8894947
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1400 65.889121 -3121.488 1051.0689 -4172.5569 1298.7247 0 989.25234 151480.54 -157941.07 -54.596483 20769.447 235.23138 352.15827 0.90714599
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1420 66.880954 -3149.3299 1046.1867 -4195.5166 1316.5513 0 1013.5453 151416.57 -157942.18 -12.199056 20566.196 234.13872 350.49775 0.95239313
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1440 67.876446 -3172.8201 1046.5913 -4219.4114 1319.1146 0 989.68846 151410.33 -157938.54 -145.84664 20369.571 234.22928 350.68677 0.84585946
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1460 68.88107 -3200.8425 1052.2514 -4253.0939 1296.3997 0 914.27128 151478.83 -157942.59 -1047.6067 20177.139 235.49603 352.58952 0.83805114
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1480 69.894247 -3229.1329 1032.538 -4261.6708 1273.6899 0 884.58641 151521.54 -157941.48 -877.62887 19983.452 231.08411 345.95296 0.88426485
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1500 71.009717 -3256.5597 1060.231 -4316.7907 1291.1374 0 874.13592 151461.84 -157943.91 -1479.1729 19788.536 237.28186 355.23846 0.89410552
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1520 72.041054 -3283.4789 1004.9547 -4288.4336 1248.3551 0 849.40507 151555.63 -157941.83 -1210.342 19590.335 224.91093 336.73148 0.81999833
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1540 73.084395 -3307.2541 1008.328 -4315.5821 1259.4211 0 846.2933 151520.12 -157941.42 -1328.6534 19389.457 225.66587 337.86416 0.81796565
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1560 74.135646 -3333.4164 1009.8078 -4343.2242 1290.3482 0 843.72954 151464.8 -157942.1 -1492.5376 19185.011 225.99706 338.35783 0.82352496
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1580 75.198241 -3359.5746 1031.9507 -4391.5253 1301.979 0 907.32598 151341.72 -157942.55 -931.21229 18977.005 230.95268 345.78871 0.81873619
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1600 76.272058 -3383.7255 977.90216 -4361.6277 1350.9107 0 1005.0889 151225.61 -157943.23 -265.11417 18769.775 218.85651 327.62822 0.87537743
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1620 77.356282 -3399.3062 994.75129 -4394.0575 1387.4383 0 1059.1407 151101.4 -157942.03 574.54697 18568.615 222.62738 333.25885 0.91918263
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|
1640 78.448545 -3415.8361 1023.468 -4439.304 1398.4672 0 1052.931 151054.15 -157944.85 470.27927 18377.301 229.05423 342.8805 0.94357863
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|
1660 79.550247 -3434.561 975.54176 -4410.1027 1429.1617 0 1081.052 151023.2 -157943.52 1049.9178 18195.592 218.32825 326.8381 0.87189374
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|
1680 80.667191 -3451.4085 987.31735 -4438.7259 1473.5691 0 1116.4474 150914.31 -157943.05 1058.2306 18025.735 220.96365 330.80265 0.84371639
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|
1700 81.797154 -3467.686 964.72099 -4432.407 1455.6679 0 1109.6516 150945 -157942.73 1282.6999 17867.835 215.90654 323.18716 0.91347876
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|
1720 82.926758 -3484.8522 984.05698 -4468.9092 1459.9348 0 1102.3739 150911.78 -157943 919.74849 17722.037 220.23397 329.6527 0.95604421
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|
1740 84.064705 -3497.8606 976.97179 -4474.8324 1401.3809 0 1034.3626 151032.67 -157943.25 535.35483 17586.464 218.64829 327.27748 0.95261024
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|
1760 85.25497 -3516.3474 990.65511 -4507.0025 1393.0104 0 1015.5429 151026.85 -157942.4 -45.078457 17457.877 221.71065 331.88315 0.92222263
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|
1780 86.432811 -3532.5203 981.67325 -4514.1936 1381.8497 0 1018.8916 151028.12 -157943.05 419.25311 17333.542 219.70049 328.86023 0.94159899
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|
1800 87.629265 -3551.0627 978.09831 -4529.161 1409.4225 0 1023.8144 150980.45 -157942.84 -136.21958 17214.117 218.90041 327.67684 0.90973891
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|
1820 88.810324 -3566.367 953.86873 -4520.2357 1386.004 0 1027.6913 151009.66 -157943.59 272.29498 17097.552 213.47778 319.53574 0.93491142
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|
1840 89.996806 -3581.9401 989.35892 -4571.299 1438.2511 0 1011.4985 150924.05 -157945.1 -277.89182 16984.647 221.42056 331.39393 1.0309706
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|
1860 91.192728 -3597.0855 939.72505 -4536.8105 1424.7503 0 1045.0751 150938.2 -157944.83 769.1418 16874.282 210.31239 314.73818 1.0402053
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|
1880 92.395072 -3609.1452 988.80243 -4597.9477 1452.2757 0 1054.8324 150839.43 -157944.48 448.42199 16769.952 221.29601 331.17499 1.095477
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|
1900 93.599308 -3623.9274 981.88757 -4605.815 1467.8981 0 1058.3428 150811.66 -157943.72 440.93441 16671.114 219.74845 328.86095 1.0839713
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|
1920 94.800441 -3637.4995 962.46738 -4599.9668 1472.6584 0 1100.9414 150770.55 -157944.12 927.11674 16577.506 215.40217 322.39885 0.97801499
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|
1940 96.006696 -3649.8745 932.46317 -4582.3377 1482.9302 0 1127.1576 150751.01 -157943.44 1275.661 16490.871 208.68717 312.30264 1.0388692
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|
1960 97.217233 -3660.5717 957.9057 -4618.4774 1471.5387 0 1090.5959 150763.08 -157943.69 926.00133 16412.162 214.38126 320.81698 1.081062
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|
1980 98.432616 -3673.974 955.97217 -4629.9462 1448.9016 0 1043.2494 150823.46 -157945.55 585.7993 16339.534 213.94853 320.15896 1.0997884
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|
2000 99.651307 -3687.9477 943.17863 -4631.1263 1431.8862 0 1028.9334 150853.1 -157945.05 406.94681 16271.378 211.08531 315.85857 1.1166274
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Loop time of 99.6513 on 1 procs for 2000 steps with 2500 atoms
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Performance: 1.734 ns/day, 13.840 hours/ns, 20.070 timesteps/s
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98.9% 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 | 78.424 | 78.424 | 78.424 | 0.0 | 78.70
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Bond | 0.032606 | 0.032606 | 0.032606 | 0.0 | 0.03
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Kspace | 3.7865 | 3.7865 | 3.7865 | 0.0 | 3.80
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|
Neigh | 9.511 | 9.511 | 9.511 | 0.0 | 9.54
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|
Comm | 0.71185 | 0.71185 | 0.71185 | 0.0 | 0.71
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|
Output | 0.0071998 | 0.0071998 | 0.0071998 | 0.0 | 0.01
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Modify | 7.1361 | 7.1361 | 7.1361 | 0.0 | 7.16
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|
Other | | 0.04205 | | | 0.04
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Nlocal: 2500 ave 2500 max 2500 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 20897 ave 20897 max 20897 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 2.20428e+06 ave 2.20428e+06 max 2.20428e+06 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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|
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Total # of neighbors = 2204275
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|
Ave neighs/atom = 881.71
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Ave special neighs/atom = 4
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Neighbor list builds = 122
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Dangerous builds = 16
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Total wall time: 0:01:39
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