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