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lammps/examples/USER/misc/gle/log.h2o-smart
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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-smart
orthogonal box = (-0.1607 0.08867 -0.104992) to (12.2637 12.5131 12.3194)
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
velocity all create 300.0 1112 dist gaussian mom yes
thermo 100
thermo_style custom step temp pe ke etotal
# smart sampling with GLE: best efficiency on slow diffusive modes,
# and as good as possible on higher-frequency modes
fix 1 all gle 6 300.0 300.0 31415 smart.A
Reading A-matrix from smart.A
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 = 13.829 Mbytes
Step Temp PotEng KinEng TotEng
0 300 -670.21264 170.80042 -499.41223
100 290.62622 -664.95618 165.4636 -499.49258
200 297.41006 -668.85033 169.32587 -499.52445
300 305.07683 -670.08926 173.69083 -496.39843
400 297.11048 -660.75391 169.15531 -491.5986
500 307.19396 -671.82767 174.89619 -496.93149
600 268.36604 -656.32235 152.7901 -503.53225
700 271.3451 -658.6792 154.48619 -504.19302
800 283.6159 -654.86696 161.47238 -493.39458
900 295.4066 -655.55317 168.18523 -487.36794
1000 325.36725 -671.99548 185.24287 -486.75261
1100 307.57921 -661.18796 175.11553 -486.07244
1200 294.09368 -663.56195 167.43774 -496.12421
1300 284.1081 -658.9576 161.75261 -497.20499
1400 297.09449 -672.08 169.14621 -502.93379
1500 294.08366 -667.83813 167.43204 -500.40609
1600 283.41095 -658.69002 161.35569 -497.33433
1700 266.72675 -652.17689 151.8568 -500.32009
1800 284.11152 -665.90232 161.75455 -504.14777
1900 295.00703 -669.07696 167.95775 -501.11921
2000 286.16635 -664.63252 162.92444 -501.70809
2100 283.09707 -664.82636 161.17699 -503.64936
2200 282.1225 -667.27283 160.62213 -506.6507
2300 278.48023 -667.54864 158.54846 -509.00017
2400 283.68359 -666.02167 161.51092 -504.51076
2500 285.0694 -657.94904 162.29991 -495.64913
2600 282.1023 -655.28463 160.61063 -494.674
2700 294.69375 -651.3296 167.77938 -483.55021
2800 296.53348 -657.16696 168.82681 -488.34015
2900 288.72568 -658.98174 164.38155 -494.60019
3000 291.30593 -661.20218 165.85058 -495.3516
3100 294.56923 -658.71954 167.70849 -491.01105
3200 287.91872 -657.09451 163.92212 -493.17239
3300 315.70884 -658.37955 179.744 -478.63554
3400 300.70872 -647.40117 171.20391 -476.19725
3500 317.80728 -644.59007 180.93872 -463.65135
3600 293.42867 -626.24901 167.05913 -459.18988
3700 294.04489 -632.36234 167.40997 -464.95237
3800 313.99457 -642.62858 178.76801 -463.86058
3900 321.96877 -643.18611 183.308 -459.87811
4000 307.80414 -638.51198 175.24358 -463.26839
4100 306.46742 -631.99291 174.48254 -457.51037
4200 297.95493 -625.59735 169.63609 -455.96127
4300 311.77725 -629.02415 177.50561 -451.51854
4400 321.12007 -639.20414 182.8248 -456.37934
4500 305.83311 -639.85511 174.12141 -465.7337
4600 280.0309 -626.77621 159.43131 -467.34489
4700 299.91194 -646.01678 170.75028 -475.26649
4800 314.30179 -655.43971 178.94292 -476.49679
4900 296.41005 -648.52791 168.75653 -479.77138
5000 317.18225 -664.63778 180.58287 -484.05491
5100 297.61918 -653.87882 169.44493 -484.43389
5200 301.09579 -656.31563 171.42429 -484.89135
5300 276.84259 -632.08437 157.6161 -474.46827
5400 284.49059 -633.16522 161.97037 -471.19485
5500 304.31022 -638.47695 173.25437 -465.22257
5600 305.31764 -644.82828 173.82793 -471.00035
5700 299.58268 -655.88335 170.56282 -485.32053
5800 321.96167 -659.01664 183.30396 -475.71269
5900 316.28141 -660.23207 180.06999 -480.16208
6000 309.56412 -660.55788 176.2456 -484.31228
6100 330.02958 -678.57146 187.8973 -490.67417
6200 303.74539 -661.04985 172.93279 -488.11706
6300 307.74734 -658.31899 175.21125 -483.10774
6400 286.18649 -643.75179 162.93591 -480.81588
6500 289.44456 -649.15249 164.79084 -484.36165
6600 298.55754 -647.04558 169.97917 -477.0664
6700 283.95805 -655.73195 161.66717 -494.06477
6800 280.42279 -653.63036 159.65443 -493.97593
6900 271.83117 -649.79819 154.76292 -495.03527
7000 280.45299 -654.38347 159.67162 -494.71185
7100 296.81787 -653.83396 168.98872 -484.84524
7200 290.67067 -645.72083 165.4889 -480.23193
7300 295.56828 -663.74576 168.27729 -495.46847
7400 291.53853 -666.33819 165.98301 -500.35518
7500 279.92515 -654.38809 159.37111 -495.01698
7600 257.38847 -642.65325 146.54019 -496.11306
7700 277.50516 -653.66423 157.99332 -495.6709
7800 311.52678 -672.32432 177.36301 -494.9613
7900 298.23749 -660.82827 169.79696 -491.03131
8000 307.29237 -666.78322 174.95222 -491.831
8100 313.63507 -663.57608 178.56333 -485.01274
8200 296.97756 -664.0781 169.07964 -494.99846
8300 296.67648 -675.06782 168.90822 -506.1596
8400 285.95501 -670.79975 162.80411 -507.99564
8500 283.47207 -667.97661 161.39049 -506.58612
8600 269.45464 -660.64217 153.40988 -507.23229
8700 260.20768 -662.98385 148.14527 -514.83858
8800 291.86372 -679.90597 166.16815 -513.73782
8900 300.0625 -680.41871 170.836 -509.58271
9000 310.75541 -677.23429 176.92384 -500.31045
9100 290.3936 -663.51571 165.33116 -498.18455
9200 335.88148 -681.97626 191.22899 -490.74727
9300 274.72824 -648.88125 156.41233 -492.46892
9400 266.86084 -644.89957 151.93314 -492.96643
9500 282.71448 -658.10319 160.95917 -497.14402
9600 286.78087 -661.06015 163.2743 -497.78584
9700 280.54912 -648.27141 159.72635 -488.54506
9800 314.25211 -655.39099 178.91464 -476.47636
9900 306.26043 -643.12511 174.3647 -468.76042
10000 323.66711 -662.08608 184.27492 -477.81115
Loop time of 11.8044 on 2 procs for 10000 steps with 192 atoms
97.0% CPU use with 2 MPI tasks x 1 OpenMP threads
Performance: 36.596 ns/day 0.656 hours/ns 847.141 timesteps/s
MPI task timings breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 6.0343 | 6.2649 | 6.4955 | 9.2 | 53.07
Bond | 0.046165 | 0.048247 | 0.050328 | 0.9 | 0.41
Kspace | 1.7227 | 1.947 | 2.1712 | 16.1 | 16.49
Neigh | 0.094508 | 0.094514 | 0.09452 | 0.0 | 0.80
Comm | 0.52919 | 0.54233 | 0.55547 | 1.8 | 4.59
Output | 0.0018249 | 0.0028317 | 0.0038385 | 1.9 | 0.02
Modify | 2.7063 | 2.7612 | 2.8162 | 3.3 | 23.39
Other | | 0.1434 | | | 1.21
Nlocal: 96 ave 99 max 93 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 2799 ave 2832 max 2766 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 21917.5 ave 22938 max 20897 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 43835
Ave neighs/atom = 228.307
Ave special neighs/atom = 2
Neighbor list builds = 116
Dangerous builds = 0
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