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lammps/examples/USER/gle/log.h2o-quantum
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LAMMPS (1 Aug 2014-ICMS)
WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:79)
using 1 OpenMP thread(s) per MPI task
units real
atom_style full
pair_style lj/cut/tip4p/long 1 2 1 1 0.14714951 8
bond_style class2
angle_style harmonic
kspace_style pppm/tip4p 0.0001
read_data data.h2o-quantum
orthogonal box = (-0.025952 -0.072222 0.103767) to (12.3984 12.3522 12.5282)
1 by 1 by 2 MPI processor grid
reading atoms ...
192 atoms
scanning bonds ...
2 = max bonds/atom
scanning angles ...
1 = max angles/atom
reading bonds ...
128 bonds
reading angles ...
64 angles
2 = max # of 1-2 neighbors
1 = max # of 1-3 neighbors
1 = max # of 1-4 neighbors
2 = max # of special neighbors
pair_coeff * 2 0.0 0.0
pair_coeff 1 1 0.1852 3.1589022
#q-tip4pf bond parameters
bond_coeff 1 0.9419 607.19354 -1388.6516 1852.577
angle_coeff 1 43.93 107.4
timestep 0.5
# mean velocity is higher than target T because of zero point energy
velocity all create 800.0 1112 dist gaussian mom yes
thermo 100
thermo_style custom step temp pe ke etotal
# some problem
fix 1 all gle 6 300.0 300.0 31415 qt-300k.A noneq qt-300k.C
Reading A-matrix from qt-300k.A
Reading C-matrix from qt-300k.C
fix_modify 1 energy no
#dump 1 all atom 100 h2o-smart.lammpstrj
#dump 2 all image 1000 h2o-smart.*.jpg element element # zoom 1.4
#dump_modify 2 pad 5 element O H
#dump 3 all movie 100 movie.mp4 element element # zoom 1.4
#dump_modify 3 pad 5 element O H
run 10000
PPPM initialization ...
extracting TIP4P info from Pair style
G vector (1/distance) = 0.352417
grid = 10 10 10
stencil order = 5
estimated absolute RMS force accuracy = 0.0229722
estimated relative force accuracy = 6.91802e-05
using double precision FFTs
3d grid and FFT values/proc = 3468 500
Memory usage per processor = 13.8311 Mbytes
Step Temp PotEng KinEng TotEng
0 800 -397.88979 455.46778 57.577983
100 698.89108 -392.66653 397.90296 5.2364322
200 688.37522 -392.58656 391.91592 -0.67064832
300 643.34468 -419.2295 366.27846 -52.95104
400 660.33491 -418.20153 375.95159 -42.249944
500 680.44413 -388.82235 387.40047 -1.421883
600 742.26981 -421.13842 422.59997 1.4615499
700 749.05719 -385.72409 426.46427 40.740176
800 718.09546 -364.1074 408.83668 44.729275
900 753.71034 -384.48404 429.11347 44.629426
1000 726.27048 -368.42604 413.491 45.064959
1100 671.85382 -388.36627 382.50971 -5.856561
1200 766.4481 -435.01383 436.36551 1.3516866
1300 723.91972 -395.01705 412.15263 17.135583
1400 803.73405 -386.55381 457.5937 71.039894
1500 800.56883 -362.15289 455.79163 93.638742
1600 792.51193 -351.50213 451.20456 99.702431
1700 806.09904 -368.494 458.94017 90.446168
1800 785.11513 -386.8046 446.9933 60.188709
1900 793.18902 -367.16729 451.59005 84.422754
2000 849.13258 -376.69692 483.44066 106.74374
2100 772.95581 -334.17532 440.07058 105.89526
2200 758.55925 -345.91518 431.87412 85.958942
2300 795.84944 -362.23959 453.10472 90.86513
2400 796.99718 -338.15171 453.75817 115.60646
2500 874.90618 -405.30041 498.11446 92.814051
2600 812.20702 -345.27738 462.41766 117.14027
2700 756.661 -373.04782 430.79338 57.745555
2800 689.49938 -351.84148 392.55594 40.714461
2900 703.97902 -363.39946 400.7997 37.400241
3000 682.07274 -375.9771 388.32769 12.350595
3100 720.56258 -379.09322 410.24129 31.14807
3200 869.51663 -429.58952 495.04601 65.456488
3300 778.68875 -395.97562 443.33454 47.358919
3400 704.36128 -348.83409 401.01733 52.183237
3500 735.73637 -435.36664 418.88026 -16.486378
3600 755.04937 -432.78096 429.87582 -2.9051363
3700 637.56555 -380.38446 362.9882 -17.396255
3800 767.44468 -434.86704 436.9329 2.0658581
3900 747.21672 -450.05408 425.41642 -24.637657
4000 641.85869 -399.2507 365.43244 -33.818259
4100 715.57343 -464.53214 407.4008 -57.131338
4200 687.53534 -428.6068 391.43774 -37.16906
4300 736.74705 -410.46396 419.45568 8.9917162
4400 708.2022 -413.96687 403.2041 -10.762766
4500 718.23813 -416.4572 408.91791 -7.5392908
4600 660.42739 -409.18265 376.00424 -33.178411
4700 683.154 -397.11041 388.94329 -8.1671176
4800 736.51784 -389.65074 419.32518 29.674437
4900 682.52561 -357.82169 388.58553 30.763836
5000 724.71854 -376.94756 412.60742 35.659862
5100 787.80577 -380.82211 448.52518 67.703069
5200 849.22392 -387.60456 483.49266 95.888099
5300 785.66154 -373.38849 447.30439 73.915905
5400 836.11588 -418.91104 476.0298 57.118761
5500 749.52387 -389.88805 426.72996 36.841907
5600 743.71711 -395.52608 423.42397 27.897893
5700 786.54536 -422.76435 447.80758 25.043234
5800 736.12533 -398.40046 419.10171 20.701243
5900 679.07763 -370.47116 386.62247 16.151313
6000 646.63246 -390.0465 368.15031 -21.896187
6100 667.52401 -375.38048 380.0446 4.6641215
6200 662.0449 -356.05116 376.92515 20.873991
6300 722.24271 -389.25064 411.19785 21.947208
6400 741.74425 -403.61369 422.30075 18.687067
6500 744.81344 -334.39156 424.04815 89.656589
6600 703.33813 -302.17937 400.43482 98.255449
6700 762.72179 -315.74663 434.244 118.49737
6800 777.14808 -358.53951 442.45738 83.917874
6900 740.91016 -341.14608 421.82588 80.679798
7000 813.65774 -349.90677 463.2436 113.33683
7100 776.23657 -358.76727 441.93843 83.171162
7200 749.14904 -377.5127 426.51656 49.003859
7300 813.83914 -371.97142 463.34688 91.375458
7400 784.40735 -373.09126 446.59034 73.499082
7500 756.56416 -308.48261 430.73824 122.25563
7600 843.78231 -366.02787 480.39456 114.36669
7700 812.6389 -376.78072 462.66354 85.882816
7800 891.73869 -374.24914 507.6978 133.44866
7900 832.91822 -310.07315 474.20926 164.1361
8000 792.50793 -286.32992 451.20228 164.87237
8100 816.61062 -314.92959 464.92478 149.99518
8200 767.57709 -277.06101 437.00829 159.94727
8300 820.33206 -313.40163 467.04353 153.6419
8400 846.28718 -373.60278 481.82067 108.2179
8500 792.15839 -364.19518 451.00327 86.808099
8600 763.69922 -373.27473 434.80048 61.525753
8700 787.21065 -374.09876 448.18635 74.08759
8800 771.3359 -372.99149 439.14831 66.156816
8900 751.28308 -387.66958 427.73154 40.061962
9000 766.47003 -417.13174 436.378 19.246259
9100 664.37523 -361.53151 378.25189 16.720375
9200 797.99252 -413.81272 454.32485 40.512127
9300 749.56217 -407.82336 426.75177 18.928408
9400 727.96573 -392.49341 414.45617 21.962757
9500 731.99963 -403.99536 416.75281 12.757445
9600 719.48179 -398.62338 409.62596 11.002579
9700 726.60611 -387.18124 413.68209 26.500847
9800 685.69606 -386.79227 390.39057 3.5983035
9900 725.5619 -419.90553 413.08758 -6.8179505
10000 658.44792 -383.61406 374.87726 -8.7367979
Loop time of 11.7068 on 2 procs for 10000 steps with 192 atoms
96.5% CPU use with 2 MPI tasks x 1 OpenMP threads
Performance: 36.902 ns/day 0.650 hours/ns 854.202 timesteps/s
MPI task timings breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 5.7083 | 6.1014 | 6.4946 | 15.9 | 52.12
Bond | 0.044239 | 0.048708 | 0.053176 | 2.0 | 0.42
Kspace | 1.628 | 2.0108 | 2.3937 | 27.0 | 17.18
Neigh | 0.082288 | 0.082289 | 0.082291 | 0.0 | 0.70
Comm | 0.52311 | 0.54494 | 0.56677 | 3.0 | 4.65
Output | 0.0027063 | 0.0029016 | 0.0030968 | 0.4 | 0.02
Modify | 2.6603 | 2.7619 | 2.8636 | 6.1 | 23.59
Other | | 0.1538 | | | 1.31
Nlocal: 96 ave 97 max 95 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 2802.5 ave 2823 max 2782 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 21984.5 ave 22586 max 21383 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 43969
Ave neighs/atom = 229.005
Ave special neighs/atom = 2
Neighbor list builds = 102
Dangerous builds = 0
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