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我想请问下各位老师：我现在在做pimd的模拟。我使用的软件是i-pi结合cp2k，使用pi+gle热浴的方法去采样模拟。然后设置的是200k，4个珠子。研究的是nh3二聚体。模拟的时间设置的是10ps，步长是0.5fs。我接触这个领域不久，还不了解如何判断他什么时候达到了平衡状态。这是我的模拟simulation.out结果。是判断温度在200k附件波动的时候达到了平衡还是如何判断勒？
# column 1 --> step : The current simulation time step.
# column 2 --> time{picosecond} : The elapsed simulation time.
# column 3 --> conserved{kelvin} : The value of the conserved energy quantity per bead.
# column 4 --> temperature{kelvin} : The current temperature, as obtained from the MD kinetic energy.
# column 5 --> kinetic_cv{kelvin} : The centroid-virial quantum kinetic energy of the physical system.
# column 6 --> potential{electronvolt} : The physical system potential energy.
# column 7 --> pressure_cv{megapascal} : The quantum estimator for pressure of the physical system.
0.00000000e+00 0.00000000e+00 -7.40498214e+06 2.12624179e+02 2.40000000e+03 -6.38967868e+02 2.53215264e+01
5.00000000e+00 2.50000000e-03 -7.40487196e+06 2.21875696e+02 5.40889381e+03 -6.38538168e+02 5.69326147e+01
1.00000000e+01 5.00000000e-03 -7.40489532e+06 2.53494486e+02 5.93805530e+03 -6.38536788e+02 5.39772845e+01
1.50000000e+01 7.50000000e-03 -7.40486165e+06 1.92141374e+02 6.63879524e+03 -6.38422758e+02 5.60462370e+01
2.00000000e+01 1.00000000e-02 -7.40487967e+06 3.01496436e+02 5.65545901e+03 -6.38551288e+02 6.02177379e+01
2.50000000e+01 1.25000000e-02 -7.40486955e+06 1.92798744e+02 6.70234882e+03 -6.38481871e+02 4.70407108e+01
3.00000000e+01 1.50000000e-02 -7.40489376e+06 2.37967402e+02 6.14156611e+03 -6.38522920e+02 5.07983176e+01
3.50000000e+01 1.75000000e-02 -7.40491374e+06 3.07960035e+02 4.39111227e+03 -6.38607455e+02 3.63071460e+01
4.00000000e+01 2.00000000e-02 -7.40482823e+06 2.80041560e+02 8.23170262e+03 -6.38375586e+02 7.75740311e+01
4.50000000e+01 2.25000000e-02 -7.40484271e+06 3.27639530e+02 7.13046614e+03 -6.38430194e+02 6.80069424e+01
5.00000000e+01 2.50000000e-02 -7.40480667e+06 2.87386252e+02 7.60406943e+03 -6.38328731e+02 6.24329105e+01
5.50000000e+01 2.75000000e-02 -7.40485801e+06 3.69435088e+02 7.13985975e+03 -6.38470988e+02 6.38811125e+01
6.00000000e+01 3.00000000e-02 -7.40480614e+06 2.56625060e+02 7.61328665e+03 -6.38232080e+02 6.56294940e+01
6.50000000e+01 3.25000000e-02 -7.40485471e+06 4.24247444e+02 7.34451616e+03 -6.38438203e+02 1.06622471e+02
7.00000000e+01 3.50000000e-02 -7.40479442e+06 3.33824008e+02 5.98662126e+03 -6.38270032e+02 6.94024131e+01
7.50000000e+01 3.75000000e-02 -7.40473474e+06 3.81694254e+02 1.10799676e+04 -6.38180444e+02 1.35719260e+02
8.00000000e+01 4.00000000e-02 -7.40475768e+06 3.52727426e+02 9.40400845e+03 -6.38171332e+02 9.61243097e+01
8.50000000e+01 4.25000000e-02 -7.40480099e+06 4.51700504e+02 8.01007523e+03 -6.38311607e+02 9.76299498e+01
9.00000000e+01 4.50000000e-02 -7.40473076e+06 3.69883701e+02 8.82842023e+03 -6.38058097e+02 7.80565839e+01
9.50000000e+01 4.75000000e-02 -7.40472574e+06 4.53251173e+02 1.17373465e+04 -6.38104563e+02 1.21658360e+02
1.00000000e+02 5.00000000e-02 -7.40472061e+06 4.40201105e+02 1.11204599e+04 -6.38047117e+02 9.40082051e+01
1.05000000e+02 5.25000000e-02 -7.40470405e+06 3.70835356e+02 1.25860461e+04 -6.37911027e+02 1.22804363e+02
1.10000000e+02 5.50000000e-02 -7.40479393e+06 4.34002230e+02 9.55401281e+03 -6.38213491e+02 1.10594751e+02
1.15000000e+02 5.75000000e-02 -7.40476096e+06 4.17443461e+02 9.08395206e+03 -6.38174580e+02 9.53722612e+01
1.20000000e+02 6.00000000e-02 -7.40476473e+06 4.14467676e+02 9.13120639e+03 -6.38112904e+02 8.62783996e+01
1.25000000e+02 6.25000000e-02 -7.40467373e+06 3.24067295e+02 1.44671070e+04 -6.37722769e+02 1.48545969e+02
1.30000000e+02 6.50000000e-02 -7.40480771e+06 4.72555408e+02 6.97210071e+03 -6.38318030e+02 6.76796160e+01
1.35000000e+02 6.75000000e-02 -7.40475614e+06 4.56680946e+02 8.09073573e+03 -6.38293240e+02 8.66456337e+01
1.40000000e+02 7.00000000e-02 -7.40470928e+06 2.79056708e+02 1.10572755e+04 -6.37946070e+02 1.01759020e+02
1.45000000e+02 7.25000000e-02 -7.40475980e+06 3.32000091e+02 1.16693122e+04 -6.38001494e+02 1.35191003e+02
1.50000000e+02 7.50000000e-02 -7.40477213e+06 4.04079660e+02 4.94747240e+03 -6.38206690e+02 4.87869132e+01
1.55000000e+02 7.75000000e-02 -7.40469391e+06 4.94799163e+02 8.92079313e+03 -6.38177293e+02 1.09028184e+02
1.60000000e+02 8.00000000e-02 -7.40463027e+06 4.02280056e+02 1.26027847e+04 -6.37784745e+02 1.47992283e+02
1.65000000e+02 8.25000000e-02 -7.40470836e+06 4.95049719e+02 9.60810190e+03 -6.38133995e+02 1.24169989e+02
1.70000000e+02 8.50000000e-02 -7.40468176e+06 4.05777746e+02 9.20072955e+03 -6.38012033e+02 8.49027342e+01
1.75000000e+02 8.75000000e-02 -7.40475303e+06 5.03421784e+02 9.59129942e+03 -6.38231266e+02 9.93874077e+01
1.80000000e+02 9.00000000e-02 -7.40470962e+06 4.06108292e+02 1.23497061e+04 -6.37985969e+02 1.19108467e+02
1.85000000e+02 9.25000000e-02 -7.40470190e+06 4.08361317e+02 1.10003611e+04 -6.38092993e+02 1.27621238e+02
1.90000000e+02 9.50000000e-02 -7.40460191e+06 4.26683125e+02 7.55489031e+03 -6.37911072e+02 7.77251419e+01
1.95000000e+02 9.75000000e-02 -7.40465544e+06 5.23582336e+02 9.98631918e+03 -6.38102472e+02 1.12702998e+02
2.00000000e+02 1.00000000e-01 -7.40458450e+06 3.02829419e+02 1.56953356e+04 -6.37651701e+02 1.47227200e+02
2.05000000e+02 1.02500000e-01 -7.40471302e+06 4.75533984e+02 1.08331768e+04 -6.38095091e+02 1.33795508e+02
2.10000000e+02 1.05000000e-01 -7.40464410e+06 5.08245708e+02 6.62757279e+03 -6.37902985e+02 7.32573189e+01
2.15000000e+02 1.07500000e-01 -7.40475992e+06 4.79070059e+02 7.73492096e+03 -6.38286109e+02 9.49481398e+01
2.20000000e+02 1.10000000e-01 -7.40462252e+06 3.69407181e+02 1.23087690e+04 -6.37812106e+02 1.22762685e+02
2.25000000e+02 1.12500000e-01 -7.40467541e+06 4.83414640e+02 8.51124943e+03 -6.38042157e+02 9.32665383e+01
2.30000000e+02 1.15000000e-01 -7.40463927e+06 4.35436259e+02 9.50272687e+03 -6.37911544e+02 1.04224979e+02
2.35000000e+02 1.17500000e-01 -7.40465532e+06 5.05010048e+02 1.03961221e+04 -6.38032836e+02 1.10643930e+02
2.40000000e+02 1.20000000e-01 -7.40463301e+06 5.03954388e+02 1.23173867e+04 -6.37929717e+02 1.46704501e+02
2.45000000e+02 1.22500000e-01 -7.40465019e+06 4.80067058e+02 9.26647660e+03 -6.37985075e+02 1.06653620e+02
2.50000000e+02 1.25000000e-01 -7.40462850e+06 3.37724058e+02 1.04344439e+04 -6.37810660e+02 1.06212989e+02
2.55000000e+02 1.27500000e-01 -7.40466728e+06 4.34912727e+02 1.22007323e+04 -6.38023654e+02 1.17289039e+02
2.60000000e+02 1.30000000e-01 -7.40461614e+06 4.18905033e+02 1.27395017e+04 -6.37800870e+02 1.30334342e+02
2.65000000e+02 1.32500000e-01 -7.40467613e+06 5.09882209e+02 9.58701097e+03 -6.38040528e+02 9.19295987e+01
2.70000000e+02 1.35000000e-01 -7.40459319e+06 4.59682240e+02 1.31906628e+04 -6.37704612e+02 1.42334391e+02
2.75000000e+02 1.37500000e-01 -7.40460224e+06 4.87681303e+02 1.07638819e+04 -6.37906447e+02 1.08402629e+02
2.80000000e+02 1.40000000e-01 -7.40449464e+06 3.74433454e+02 1.40354476e+04 -6.37507440e+02 1.46340592e+02
2.85000000e+02 1.42500000e-01 -7.40463279e+06 5.19046246e+02 1.01054561e+04 -6.37969841e+02 1.35779788e+02
2.90000000e+02 1.45000000e-01 -7.40447523e+06 4.03854103e+02 1.42824491e+04 -6.37449371e+02 1.66428400e+02
2.95000000e+02 1.47500000e-01 -7.40461672e+06 5.47681625e+02 8.07919321e+03 -6.37985636e+02 9.33384356e+01
3.00000000e+02 1.50000000e-01 -7.40451424e+06 3.71489795e+02 1.32370042e+04 -6.37581905e+02 1.38991238e+02
3.05000000e+02 1.52500000e-01 -7.40462464e+06 4.54178681e+02 8.34703871e+03 -6.38089668e+02 1.02727415e+02
3.10000000e+02 1.55000000e-01 -7.40451038e+06 3.71120387e+02 1.11120574e+04 -6.37710515e+02 1.06700475e+02
3.15000000e+02 1.57500000e-01 -7.40461240e+06 5.39990511e+02 8.87375746e+03 -6.38090361e+02 9.53827179e+01
3.20000000e+02 1.60000000e-01 -7.40452602e+06 3.94745119e+02 1.26157489e+04 -6.37734947e+02 1.20635211e+02
3.25000000e+02 1.62500000e-01 -7.40456714e+06 4.36996645e+02 1.09481058e+04 -6.37805094e+02 1.00154185e+02
3.30000000e+02 1.65000000e-01 -7.40458467e+06 4.57073302e+02 1.20430256e+04 -6.37958194e+02 1.40079061e+02
3.35000000e+02 1.67500000e-01 -7.40453862e+06 4.22578290e+02 1.02527297e+04 -6.37841086e+02 1.07240818e+02
3.40000000e+02 1.70000000e-01 -7.40447712e+06 4.21489469e+02 1.17978467e+04 -6.37666736e+02 1.21170100e+02
3.45000000e+02 1.72500000e-01 -7.40451952e+06 3.43774449e+02 1.04984733e+04 -6.37777366e+02 1.05743464e+02
3.50000000e+02 1.75000000e-01 -7.40451599e+06 3.45205521e+02 1.06942175e+04 -6.37831953e+02 9.38354914e+01
3.55000000e+02 1.77500000e-01 -7.40449684e+06 3.48931760e+02 1.26750148e+04 -6.37797038e+02 1.27054136e+02
3.60000000e+02 1.80000000e-01 -7.40462824e+06 5.10317216e+02 9.42003664e+03 -6.38147942e+02 8.73254790e+01
3.65000000e+02 1.82500000e-01 -7.40456431e+06 3.81407682e+02 1.20080630e+04 -6.37929072e+02 1.19982453e+02
3.70000000e+02 1.85000000e-01 -7.40461176e+06 3.03017303e+02 9.90922932e+03 -6.38075037e+02 8.21523234e+01
3.75000000e+02 1.87500000e-01 -7.40462193e+06 3.96399590e+02 9.56498196e+03 -6.38159333e+02 9.03938040e+01
3.80000000e+02 1.90000000e-01 -7.40459292e+06 3.35639270e+02 9.96449116e+03 -6.38079184e+02 9.03481060e+01
3.85000000e+02 1.92500000e-01 -7.40459007e+06 3.81272864e+02 1.02421268e+04 -6.38037034e+02 1.07998155e+02
3.90000000e+02 1.95000000e-01 -7.40458243e+06 3.91124523e+02 8.76511463e+03 -6.38082449e+02 8.55244894e+01
3.95000000e+02 1.97500000e-01 -7.40457118e+06 3.67897366e+02 1.04624175e+04 -6.38138365e+02 1.11323861e+02
4.00000000e+02 2.00000000e-01 -7.40456391e+06 4.50662652e+02 9.55869210e+03 -6.38119953e+02 1.04726872e+02
4.05000000e+02 2.02500000e-01 -7.40445479e+06 4.15216459e+02 9.82861931e+03 -6.37957235e+02 9.92959145e+01
4.10000000e+02 2.05000000e-01 -7.40445710e+06 4.03408318e+02 1.00658202e+04 -6.38017627e+02 1.22009938e+02
4.15000000e+02 2.07500000e-01 -7.40444120e+06 3.57841692e+02 1.08816108e+04 -6.37833866e+02 1.06791209e+02
4.20000000e+02 2.10000000e-01 -7.40456086e+06 4.15884610e+02 8.30991097e+03 -6.38191452e+02 9.27203161e+01
4.25000000e+02 2.12500000e-01 -7.40450718e+06 3.84371586e+02 9.50196390e+03 -6.38082453e+02 9.49153912e+01
4.30000000e+02 2.15000000e-01 -7.40443796e+06 3.55935093e+02 1.12538612e+04 -6.37889477e+02 1.05069939e+02
4.35000000e+02 2.17500000e-01 -7.40454599e+06 3.93619011e+02 7.60638370e+03 -6.38253859e+02 8.95401202e+01
4.40000000e+02 2.20000000e-01 -7.40448772e+06 3.59457240e+02 9.03816104e+03 -6.38016864e+02 9.27376930e+01
4.45000000e+02 2.22500000e-01 -7.40456577e+06 3.50371847e+02 8.77758286e+03 -6.38249081e+02 9.03059521e+01
4.50000000e+02 2.25000000e-01 -7.40452582e+06 3.29317699e+02 8.90639781e+03 -6.38150681e+02 8.98284555e+01
4.55000000e+02 2.27500000e-01 -7.40455836e+06 4.49397878e+02 5.89332227e+03 -6.38319730e+02 7.52775650e+01
4.60000000e+02 2.30000000e-01 -7.40450509e+06 3.69161556e+02 6.59290141e+03 -6.38214810e+02 7.33357030e+01
4.65000000e+02 2.32500000e-01 -7.40454805e+06 3.55249502e+02 8.33522739e+03 -6.38222124e+02 1.15510878e+02
4.70000000e+02 2.35000000e-01 -7.40450058e+06 3.29934961e+02 1.04573509e+04 -6.37982979e+02 1.05825526e+02
4.75000000e+02 2.37500000e-01 -7.40460865e+06 5.16559815e+02 6.33767786e+03 -6.38442929e+02 9.24418635e+01
4.80000000e+02 2.40000000e-01 -7.40443704e+06 3.08361052e+02 1.02262933e+04 -6.37915528e+02 1.00932688e+02
4.85000000e+02 2.42500000e-01 -7.40447764e+06 3.12269258e+02 1.02517547e+04 -6.38112887e+02 9.77763090e+01
4.90000000e+02 2.45000000e-01 -7.40452163e+06 4.36353931e+02 8.14477381e+03 -6.38313419e+02 8.83431756e+01
4.95000000e+02 2.47500000e-01 -7.40453123e+06 4.17662715e+02 8.76335821e+03 -6.38186269e+02 1.00457762e+02
5.00000000e+02 2.50000000e-01 -7.40450240e+06 3.79987254e+02 1.01794956e+04 -6.37949331e+02 1.08515316e+02
5.05000000e+02 2.52500000e-01 -7.40451105e+06 4.68488591e+02 8.23909263e+03 -6.38071409e+02 9.22277981e+01
5.10000000e+02 2.55000000e-01 -7.40440637e+06 4.25364179e+02 1.27880882e+04 -6.37815214e+02 1.32188993e+02
5.15000000e+02 2.57500000e-01 -7.40454782e+06 5.03145165e+02 9.47002515e+03 -6.38257620e+02 1.08585599e+02
5.20000000e+02 2.60000000e-01 -7.40443077e+06 3.88090294e+02 1.11643137e+04 -6.37737985e+02 1.20439157e+02
5.25000000e+02 2.62500000e-01 -7.40446466e+06 4.28072982e+02 1.03875597e+04 -6.37946314e+02 1.09660284e+02
5.30000000e+02 2.65000000e-01 -7.40444627e+06 4.62735777e+02 1.03141890e+04 -6.37865213e+02 1.00609809e+02
5.35000000e+02 2.67500000e-01 -7.40451158e+06 4.80290294e+02 9.10075419e+03 -6.38105475e+02 1.02661055e+02
5.40000000e+02 2.70000000e-01 -7.40443399e+06 4.02240436e+02 1.12655543e+04 -6.38017095e+02 1.24755629e+02
5.45000000e+02 2.72500000e-01 -7.40443437e+06 4.19959950e+02 8.91358102e+03 -6.37988309e+02 8.05672825e+01
5.50000000e+02 2.75000000e-01 -7.40444376e+06 4.07836648e+02 1.02199520e+04 -6.38041981e+02 1.25274688e+02
5.55000000e+02 2.77500000e-01 -7.40449201e+06 3.91254894e+02 7.59821426e+03 -6.38194113e+02 9.22156000e+01
5.60000000e+02 2.80000000e-01 -7.40450701e+06 4.13008450e+02 8.61774305e+03 -6.38214015e+02 8.70783078e+01
5.65000000e+02 2.82500000e-01 -7.40446731e+06 3.31352349e+02 1.05635965e+04 -6.37951950e+02 9.42216276e+01
5.70000000e+02 2.85000000e-01 -7.40447620e+06 3.91109477e+02 1.08522850e+04 -6.37837685e+02 1.11282107e+02
5.75000000e+02 2.87500000e-01 -7.40452906e+06 4.70797381e+02 1.00785576e+04 -6.38109620e+02 1.22709168e+02
5.80000000e+02 2.90000000e-01 -7.40437996e+06 3.81347196e+02 1.19399857e+04 -6.37826178e+02 1.20996836e+02
5.85000000e+02 2.92500000e-01 -7.40442400e+06 4.03344512e+02 9.62388105e+03 -6.38057977e+02 1.17670581e+02
5.90000000e+02 2.95000000e-01 -7.40443389e+06 3.85238271e+02 7.57426694e+03 -6.37996884e+02 8.78549923e+01
5.95000000e+02 2.97500000e-01 -7.40447971e+06 4.44233221e+02 9.01402894e+03 -6.38076857e+02 1.08064742e+02
6.00000000e+02 3.00000000e-01 -7.40441000e+06 3.34719593e+02 1.14138904e+04 -6.38042492e+02 1.24292234e+02
6.05000000e+02 3.02500000e-01 -7.40442353e+06 4.00304471e+02 8.62820270e+03 -6.38220833e+02 8.35160177e+01
6.10000000e+02 3.05000000e-01 -7.40429482e+06 4.24521060e+02 1.11625187e+04 -6.37963341e+02 1.16331717e+02
6.15000000e+02 3.07500000e-01 -7.40437882e+06 5.07398894e+02 8.73581456e+03 -6.38184925e+02 1.07797100e+02
6.20000000e+02 3.10000000e-01 -7.40427211e+06 3.39981075e+02 1.17044365e+04 -6.37774660e+02 1.25229479e+02
6.25000000e+02 3.12500000e-01 -7.40437801e+06 4.64216512e+02 7.52630081e+03 -6.38159384e+02 1.00566407e+02
6.30000000e+02 3.15000000e-01 -7.40426201e+06 4.34481478e+02 1.03230359e+04 -6.37714456e+02 1.08883084e+02
6.35000000e+02 3.17500000e-01 -7.40426526e+06 4.05783919e+02 1.20140099e+04 -6.37823807e+02 1.28662822e+02
6.40000000e+02 3.20000000e-01 -7.40428992e+06 4.21938608e+02 9.57365960e+03 -6.37974133e+02 9.54724946e+01
6.45000000e+02 3.22500000e-01 -7.40432605e+06 3.71089908e+02 9.87328201e+03 -6.38102376e+02 9.00769457e+01
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