246 lines
13 KiB
Groff
246 lines
13 KiB
Groff
LAMMPS (20 Nov 2019)
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WARNING-WARNING-WARNING-WARNING-WARNING
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This LAMMPS executable was compiled using C++98 compatibility.
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Please report the compiler info below at https://github.com/lammps/lammps/issues/1659
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GNU C++ 4.8.5
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WARNING-WARNING-WARNING-WARNING-WARNING
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Reading data file ...
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orthogonal box = (1.74267 1.74267 1.74267) to (18.2573 18.2573 18.2573)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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320 atoms
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reading velocities ...
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320 velocities
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scanning bonds ...
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8 = max bonds/atom
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scanning angles ...
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18 = max angles/atom
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scanning dihedrals ...
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22 = max dihedrals/atom
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scanning impropers ...
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26 = max impropers/atom
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reading bonds ...
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320 bonds
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reading angles ...
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480 angles
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reading dihedrals ...
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640 dihedrals
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reading impropers ...
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160 impropers
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Finding 1-2 1-3 1-4 neighbors ...
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special bond factors lj: 0 0 0
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special bond factors coul: 0 0 0
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3 = max # of 1-2 neighbors
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6 = max # of 1-3 neighbors
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12 = max # of 1-4 neighbors
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39 = max # of special neighbors
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special bonds CPU = 0.000929056 secs
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read_data CPU = 0.00930568 secs
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Read molecule mol1:
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32 atoms with max type 4
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32 bonds with max type 6
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48 angles with max type 8
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64 dihedrals with max type 9
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16 impropers with max type 4
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Read molecule mol2:
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32 atoms with max type 6
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33 bonds with max type 10
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54 angles with max type 16
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79 dihedrals with max type 19
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22 impropers with max type 7
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Read molecule mol3:
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46 atoms with max type 6
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47 bonds with max type 10
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75 angles with max type 16
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105 dihedrals with max type 19
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29 impropers with max type 7
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Read molecule mol4:
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46 atoms with max type 6
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48 bonds with max type 13
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81 angles with max type 22
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121 dihedrals with max type 36
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35 impropers with max type 9
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Read molecule mol5:
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50 atoms with max type 6
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51 bonds with max type 10
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84 angles with max type 16
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118 dihedrals with max type 19
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36 impropers with max type 7
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Read molecule mol6:
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50 atoms with max type 6
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52 bonds with max type 10
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90 angles with max type 16
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135 dihedrals with max type 19
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42 impropers with max type 5
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dynamic group bond_react_MASTER_group defined
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dynamic group statted_grp_REACT defined
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PPPM initialization ...
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WARNING: System is not charge neutral, net charge = -0.004 (../kspace.cpp:304)
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using 12-bit tables for long-range coulomb (../kspace.cpp:323)
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G vector (1/distance) = 0.255611
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grid = 6 6 6
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stencil order = 5
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estimated absolute RMS force accuracy = 0.00974692
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estimated relative force accuracy = 2.93525e-05
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using double precision FFTs
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3d grid and FFT values/proc = 1331 216
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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 = 10.5
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ghost atom cutoff = 10.5
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binsize = 5.25, bins = 4 4 4
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2 neighbor lists, perpetual/occasional/extra = 1 1 0
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(1) pair lj/class2/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) fix bond/react, occasional, copy from (1)
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attributes: half, newton on
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pair build: copy
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stencil: none
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bin: none
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Setting up Verlet run ...
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Unit style : real
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Current step : 0
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Time step : 1
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Per MPI rank memory allocation (min/avg/max) = 31.14 | 31.14 | 31.14 Mbytes
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Step Temp Press Density f_rxn1[1] f_rxn1[2] f_rxn1[3]
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0 320.13638 -376.0844 0.76796752 0 0 0
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100 520.00782 3952.7008 0.76796752 8 0 0
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200 499.9174 2360.8219 0.76796752 8 3 1
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300 583.93895 2453.7374 0.76796752 8 3 2
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400 560.65536 -2243.3464 0.76796752 8 3 3
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500 556.27995 3598.7044 0.76796752 8 3 3
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600 570.8397 -3340.1826 0.76796752 8 4 4
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700 456.89894 -1087.8081 0.76796752 8 4 4
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800 572.91817 -776.19188 0.76796752 8 4 4
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900 530.13621 -246734.46 0.76796752 8 4 5
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1000 542.34698 1044.0793 0.76796752 8 4 5
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1100 562.86339 1207.1715 0.76796752 8 4 5
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1200 520.1559 2725.6523 0.76796752 8 4 5
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1300 534.01667 951.0972 0.76796752 8 4 5
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1400 478.68681 1184.9224 0.76796752 8 4 5
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1500 509.05445 2020.5224 0.76796752 8 4 5
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1600 549.5382 810.17577 0.76796752 8 4 5
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1700 549.46882 -6349.7751 0.76796752 8 4 5
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1800 496.77334 3953.1043 0.76796752 8 4 5
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1900 522.28719 -2271.7599 0.76796752 8 4 6
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2000 569.95975 5633.4352 0.76796752 8 4 6
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2100 590.8418 2355.8447 0.76796752 8 4 6
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2200 537.64787 6459.6743 0.76796752 8 4 6
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2300 548.38487 -1566.3528 0.76796752 8 4 6
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2400 533.50353 6755.664 0.76796752 8 4 6
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2500 512.57053 325.30968 0.76796752 8 4 6
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2600 498.4597 -2468.1165 0.76796752 8 4 6
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2700 559.03937 2428.3446 0.76796752 8 4 6
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2800 585.85721 -2896.3607 0.76796752 8 4 6
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2900 523.18635 1391.254 0.76796752 8 4 6
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3000 524.62076 375.02973 0.76796752 8 4 6
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3100 534.65688 -1522.7879 0.76796752 8 4 6
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3200 499.42665 3725.5476 0.76796752 8 4 6
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3300 514.36972 1725.8329 0.76796752 8 4 6
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3400 482.52662 4648.5013 0.76796752 8 4 6
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3500 495.36836 967.3482 0.76796752 8 4 6
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3600 583.28736 745.21794 0.76796752 8 4 6
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3700 531.99717 -804.39572 0.76796752 8 4 6
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3800 555.08359 -2381.363 0.76796752 8 4 6
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3900 520.1818 -547.34169 0.76796752 8 4 6
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4000 444.38804 -2488.7881 0.76796752 8 4 6
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4100 518.65622 -3135.9573 0.76796752 8 4 6
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4200 484.15227 -1040.2447 0.76796752 8 4 6
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4300 514.58006 550.14626 0.76796752 8 4 6
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4400 579.81405 -849.81454 0.76796752 8 4 6
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4500 522.8698 5222.654 0.76796752 8 4 6
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4600 490.78275 3251.2892 0.76796752 8 4 6
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4700 492.64299 3785.3482 0.76796752 8 4 6
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4800 500.11059 4441.8978 0.76796752 8 4 6
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4900 536.80009 965.33724 0.76796752 8 4 6
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5000 516.98575 -3794.4213 0.76796752 8 4 6
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5100 516.76648 -3593.9106 0.76796752 8 4 6
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5200 521.6379 -6532.7773 0.76796752 8 4 6
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5300 535.64798 2931.412 0.76796752 8 4 6
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5400 559.83266 7628.1659 0.76796752 8 4 6
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5500 538.91756 2841.6746 0.76796752 8 4 6
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5600 539.13999 10445.173 0.76796752 8 4 6
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5700 501.56603 -2106.3309 0.76796752 8 4 6
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5800 496.72952 -4831.0565 0.76796752 8 4 6
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5900 536.12979 -3916.8197 0.76796752 8 4 6
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6000 553.10092 3142.6871 0.76796752 8 4 6
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6100 558.09546 3154.584 0.76796752 8 4 6
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6200 523.48472 9807.0034 0.76796752 8 4 6
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6300 551.80343 -3608.2078 0.76796752 8 4 6
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6400 484.28359 2255.4675 0.76796752 8 4 6
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6500 560.68443 -4826.4868 0.76796752 8 4 6
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6600 604.50797 402.32183 0.76796752 8 4 6
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6700 538.84714 -7670.3312 0.76796752 8 4 6
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6800 528.82853 -380.32058 0.76796752 8 4 6
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6900 579.30919 4438.4574 0.76796752 8 4 6
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7000 540.3406 3738.0524 0.76796752 8 4 6
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7100 519.53645 -1825.5563 0.76796752 8 4 6
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7200 474.136 1657.3863 0.76796752 8 4 6
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7300 485.55159 -221.84939 0.76796752 8 4 6
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7400 527.38494 1037.1777 0.76796752 8 4 6
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7500 517.14767 -2313.5823 0.76796752 8 4 6
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7600 517.95967 -4763.4709 0.76796752 8 4 6
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7700 513.63507 4819.0253 0.76796752 8 4 6
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7800 503.56828 1295.1212 0.76796752 8 4 6
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7900 520.87804 1506.9417 0.76796752 8 4 6
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8000 509.46453 -5800.0971 0.76796752 8 4 6
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8100 566.67059 6065.4607 0.76796752 8 4 6
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8200 592.53068 1097.2277 0.76796752 8 4 6
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8300 529.55235 -580.81757 0.76796752 8 4 6
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8400 518.22587 560.45589 0.76796752 8 4 6
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8500 521.94561 5325.9459 0.76796752 8 4 6
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8600 510.54416 -1929.1967 0.76796752 8 4 6
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8700 562.71252 -629.90392 0.76796752 8 4 6
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8800 540.23123 -3484.3893 0.76796752 8 4 6
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8900 513.82411 -5227.152 0.76796752 8 4 6
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9000 534.3307 -3299.088 0.76796752 8 4 6
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9100 509.24467 -5676.2775 0.76796752 8 4 6
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9200 506.3216 -7043.8493 0.76796752 8 4 7
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9300 480.37682 2380.4696 0.76796752 8 4 7
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9400 546.15532 1831.0103 0.76796752 8 4 7
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9500 567.18341 3839.9843 0.76796752 8 4 7
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9600 536.14883 4258.5304 0.76796752 8 4 7
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9700 496.04153 3321.3561 0.76796752 8 4 7
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9800 531.78927 3124.9156 0.76796752 8 4 7
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9900 530.91395 38.987859 0.76796752 8 4 7
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10000 551.22761 1027.5706 0.76796752 8 4 7
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Loop time of 57.7096 on 1 procs for 10000 steps with 320 atoms
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Performance: 14.972 ns/day, 1.603 hours/ns, 173.281 timesteps/s
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99.9% CPU use with 1 MPI tasks x no 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 | 11.621 | 11.621 | 11.621 | 0.0 | 20.14
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Bond | 11.151 | 11.151 | 11.151 | 0.0 | 19.32
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Kspace | 2.2403 | 2.2403 | 2.2403 | 0.0 | 3.88
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Neigh | 25.467 | 25.467 | 25.467 | 0.0 | 44.13
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Comm | 0.90467 | 0.90467 | 0.90467 | 0.0 | 1.57
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Output | 0.0017984 | 0.0017984 | 0.0017984 | 0.0 | 0.00
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Modify | 6.2622 | 6.2622 | 6.2622 | 0.0 | 10.85
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Other | | 0.06192 | | | 0.11
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Nlocal: 320 ave 320 max 320 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 3240 ave 3240 max 3240 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 54336 ave 54336 max 54336 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 54336
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Ave neighs/atom = 169.8
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Ave special neighs/atom = 11.3063
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Neighbor list builds = 10000
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Dangerous builds = 0
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Please see the log.cite file for references relevant to this simulation
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Total wall time: 0:00:58
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