From 7584fbb28f6716b445d067cbcc14aed600ebdd2f Mon Sep 17 00:00:00 2001 From: Agilio Padua Date: Mon, 15 Feb 2021 13:34:22 +0100 Subject: [PATCH] Updating fep examples --- examples/USER/fep/CH4-CF4/bar01/bar01.fep | 5003 ++++++++++++ examples/USER/fep/CH4-CF4/bar01/in.bar01.lmp | 35 +- examples/USER/fep/CH4-CF4/bar01/log.lammps | 7532 +++--------------- examples/USER/fep/CH4-CF4/bar10/bar10.fep | 5003 ++++++++++++ examples/USER/fep/CH4-CF4/bar10/in.bar10.lmp | 35 +- examples/USER/fep/CH4-CF4/bar10/log.lammps | 7532 +++--------------- src/USER-FEP/compute_fep.cpp | 12 +- src/USER-FEP/compute_fep.h | 2 +- src/USER-FEP/fix_adapt_fep.cpp | 2 +- 9 files changed, 12245 insertions(+), 12911 deletions(-) create mode 100644 examples/USER/fep/CH4-CF4/bar01/bar01.fep create mode 100644 examples/USER/fep/CH4-CF4/bar10/bar10.fep diff --git a/examples/USER/fep/CH4-CF4/bar01/bar01.fep b/examples/USER/fep/CH4-CF4/bar01/bar01.fep new file mode 100644 index 0000000000..fdec0d437a --- /dev/null +++ b/examples/USER/fep/CH4-CF4/bar01/bar01.fep @@ -0,0 +1,5003 @@ +# Time-averaged data for fix FEP +# TimeStep c_FEP[1] c_FEP[2] +0 0.677002 0.321229 +100 11.678 3.10997e-09 +200 2.72695 0.0103149 +300 199.767 2.96957e-146 +400 9.36851 1.4969e-07 +500 -1.09335 6.25874 +600 66.6445 2.82177e-49 +700 55.2251 5.8805e-41 +800 33.5018 3.93081e-25 +900 -4.61262 2292.04 +1000 17.2685 2.63138e-13 +1100 14.1926 4.58056e-11 +1200 17.5219 1.72031e-13 +1300 -0.66733 3.06295 +1400 2.48807 0.0153986 +1500 -3.55499 388.823 +1600 -3.44835 325.136 +1700 5.31163 0.000135072 +1800 5.85268 5.45024e-05 +1900 7.99042 1.51046e-06 +2000 18.8175 1.95783e-14 +2100 1.52119 0.077954 +2200 36.1724 4.45609e-27 +2300 -1.02611 5.59121 +2400 5.31637 0.000134002 +2500 795.559 0 +2600 12.4431 8.61768e-10 +2700 5.93083 4.78065e-05 +2800 89.623 5.14178e-66 +2900 -4.01373 839.339 +3000 24.2443 2.17994e-18 +3100 29.7408 2.15918e-22 +3200 28.5695 1.54013e-21 +3300 1.66689 0.0610521 +3400 5.52007 9.52169e-05 +3500 -0.595635 2.71588 +3600 4.94768 0.000248711 +3700 -1.37006 9.95564 +3800 19.8891 3.24435e-15 +3900 16.0446 2.04995e-12 +4000 15.7694 3.25284e-12 +4100 89.5009 6.31033e-66 +4200 32.941 1.00696e-24 +4300 -2.09951 33.8422 +4400 -5.3081 7359.86 +4500 -1.4268 10.9498 +4600 134.883 5.49721e-99 +4700 0.105987 0.837125 +4800 -5.1801 5937.74 +4900 -2.72015 95.8481 +5000 -2.62246 81.3622 +5100 5.60006 8.32616e-05 +5200 10.2588 3.36199e-08 +5300 3.56945 0.00251022 +5400 9.93379 5.79953e-08 +5500 0.290821 0.613962 +5600 -3.01196 156.374 +5700 13.5169 1.42291e-10 +5800 -2.08395 32.9706 +5900 -4.16317 1078.45 +6000 -4.00418 826.003 +6100 -5.67613 13645 +6200 22.2576 6.10468e-17 +6300 17.6079 1.48902e-13 +6400 7.19513 5.73406e-06 +6500 41.274 8.56209e-31 +6600 7.56049 3.10672e-06 +6700 1.98557 0.035772 +6800 0.30797 0.596553 +6900 3.67435 0.00210521 +7000 354.606 4.73272e-259 +7100 189.405 1.05134e-138 +7200 113.184 3.52525e-83 +7300 10.2903 3.18917e-08 +7400 6.87246 9.85204e-06 +7500 4.06342 0.00109614 +7600 72.7127 1.07136e-53 +7700 26.0937 9.79803e-20 +7800 19.6845 4.57289e-15 +7900 16.5217 9.20938e-13 +8000 25.4397 2.93477e-19 +8100 28.7292 1.17832e-21 +8200 6.7585 1.19274e-05 +8300 35.26 2.05915e-26 +8400 -0.702016 3.24644 +8500 9.47218 1.25795e-07 +8600 6.56635 1.64633e-05 +8700 20.1769 2.00203e-15 +8800 1.53715 0.0758941 +8900 -1.34672 9.5733 +9000 -1.40137 10.4925 +9100 29.6322 2.59056e-22 +9200 -1.05304 5.84952 +9300 0.941254 0.206211 +9400 -4.60201 2251.61 +9500 2.34996 0.0194129 +9600 -5.3788 8286.43 +9700 -4.16891 1088.88 +9800 -1.90898 24.5845 +9900 41.8976 3.00788e-31 +10000 -0.469029 2.19624 +10100 -0.73079 3.40697 +10200 -4.95106 4043.63 +10300 -2.35226 51.7114 +10400 4.78667 0.000325826 +10500 -0.304438 1.6664 +10600 -2.62161 81.2463 +10700 8.94771 3.03203e-07 +10800 -2.1013 33.9439 +10900 -1.30191 8.88022 +11000 -3.03549 162.67 +11100 14.2115 4.43773e-11 +11200 9.4881 1.22481e-07 +11300 4.2198 0.000843221 +11400 0.551637 0.396407 +11500 0.384528 0.524659 +11600 6.29738 2.585e-05 +11700 3.8667 0.00152466 +11800 12.2031 1.28906e-09 +11900 10.2093 3.65354e-08 +12000 -0.240988 1.49815 +12100 -0.621507 2.83634 +12200 17.0653 3.69975e-13 +12300 7.31925 4.6563e-06 +12400 -4.35451 1486.58 +12500 22.2768 5.91146e-17 +12600 7.62282 2.79834e-06 +12700 6.56241 1.65725e-05 +12800 1.1508 0.145098 +12900 -4.73666 2822.18 +13000 76.5367 1.75486e-56 +13100 18.6154 2.74768e-14 +13200 14.8483 1.52486e-11 +13300 3.74895 0.0018576 +13400 13.6427 1.15213e-10 +13500 77.2922 4.94191e-57 +13600 -5.27459 6957.51 +13700 21.9407 1.03885e-16 +13800 42.5971 9.30393e-32 +13900 2.7122 0.0105732 +14000 4.59588 0.000448719 +14100 6.10011 3.59885e-05 +14200 38.4009 1.06065e-28 +14300 40.5945 2.67649e-30 +14400 13.2343 2.28575e-10 +14500 3.34418 0.00366282 +14600 15.5146 4.98742e-12 +14700 5.3136 0.000134625 +14800 130.51 8.42671e-96 +14900 25.4273 2.99669e-19 +15000 17.0707 3.66678e-13 +15100 32.9248 1.03461e-24 +15200 1.81106 0.0479369 +15300 -2.90117 129.854 +15400 33.7919 2.41622e-25 +15500 3.7559 0.00183607 +15600 12.0189 1.75561e-09 +15700 31.9473 5.33248e-24 +15800 44.4965 3.84625e-33 +15900 5.87932 5.21207e-05 +16000 -2.70293 93.1204 +16100 84.9602 1.282e-62 +16200 -2.74704 100.272 +16300 0.814533 0.25505 +16400 3.43387 0.00315123 +16500 1.57283 0.0714853 +16600 -2.92805 135.843 +16700 26.3358 6.52799e-20 +16800 -1.46756 11.7246 +16900 32.076 4.29711e-24 +17000 185.829 4.23403e-136 +17100 6.963 8.46381e-06 +17200 -2.33643 50.356 +17300 -4.95206 4050.36 +17400 -4.41548 1646.67 +17500 53.8453 5.95073e-40 +17600 76.1483 3.36675e-56 +17700 23.1409 1.38746e-17 +17800 78.1817 1.1114e-57 +17900 44.3662 4.78561e-33 +18000 -3.91009 705.403 +18100 20.8677 6.28318e-16 +18200 22.9297 1.97721e-17 +18300 -3.67541 475.86 +18400 10.5686 1.99962e-08 +18500 -2.79827 109.269 +18600 65.8554 1.06022e-48 +18700 6.39182 2.20628e-05 +18800 1.91747 0.0401007 +18900 154.179 4.81834e-113 +19000 5.77971 6.15994e-05 +19100 3.31887 0.00382172 +19200 21.017 4.89162e-16 +19300 1.69261 0.058474 +19400 10.8007 1.35479e-08 +19500 33.5748 3.47782e-25 +19600 51.8858 1.59238e-38 +19700 150.209 3.75923e-110 +19800 3.5829 0.00245423 +19900 66.8023 2.1655e-49 +20000 9.5886 1.03481e-07 +20100 319.612 1.47197e-233 +20200 34.4401 8.14575e-26 +20300 8.11662 1.22229e-06 +20400 -4.2005 1148.14 +20500 -6.12185 28818.4 +20600 2.87302 0.00807328 +20700 -1.39763 10.4268 +20800 0.471845 0.453178 +20900 -1.65235 15.9849 +21000 -6.29584 38585 +21100 -5.66535 13400.3 +21200 9.13772 2.20455e-07 +21300 -6.00319 23617.2 +21400 3.94823 0.00132978 +21500 57.0359 2.82005e-42 +21600 37.0043 1.10403e-27 +21700 2.90944 0.00759491 +21800 26.0915 9.83504e-20 +21900 7.38206 4.19071e-06 +22000 0.830473 0.248321 +22100 2.66711 0.0114039 +22200 3.76329 0.00181346 +22300 106.087 5.21905e-78 +22400 -0.837536 4.07504 +22500 0.450976 0.469322 +22600 7.15546 6.12858e-06 +22700 29.7218 2.2292e-22 +22800 3.81416 0.00166511 +22900 133.182 9.52391e-98 +23000 1.13973 0.147818 +23100 45.6626 5.43929e-34 +23200 17.5381 1.67419e-13 +23300 12.5045 7.7748e-10 +23400 15.5176 4.96199e-12 +23500 14.3464 3.53921e-11 +23600 2.46758 0.0159369 +23700 116.869 7.29032e-86 +23800 3.57677 0.00247958 +23900 53.2726 1.55518e-39 +24000 13.2925 2.07327e-10 +24100 0.522084 0.416553 +24200 36.1084 4.96106e-27 +24300 -0.0595115 1.10498 +24400 -2.91034 131.867 +24500 14.7054 1.93801e-11 +24600 33.7392 2.63972e-25 +24700 -6.75979 84023.8 +24800 10.1452 4.06825e-08 +24900 -0.948788 4.91108 +25000 -0.362802 1.83779 +25100 -2.24198 42.9783 +25200 -4.33265 1433.06 +25300 -4.75239 2897.59 +25400 56.0019 1.59775e-41 +25500 37.7653 3.08019e-28 +25600 -0.349362 1.79682 +25700 5.76523 6.31132e-05 +25800 13.5088 1.44242e-10 +25900 8.27857 9.31529e-07 +26000 5.31343 0.000134664 +26100 1.15195 0.144817 +26200 26.5212 4.783e-20 +26300 10.3476 2.89707e-08 +26400 11.1245 7.87069e-09 +26500 8.62536 5.20674e-07 +26600 15.0947 1.00874e-11 +26700 4.56236 0.000474671 +26800 119.182 1.50529e-87 +26900 7.59252 2.94422e-06 +27000 8.02457 1.42635e-06 +27100 7.12217 6.48061e-06 +27200 24.8231 8.25663e-19 +27300 21.8108 1.2918e-16 +27400 12.7922 4.79855e-10 +27500 5.45669 0.000105897 +27600 7.87982 1.81834e-06 +27700 8.17694 1.10467e-06 +27800 -5.02643 4588.5 +27900 -5.27685 6983.92 +28000 15.5322 4.84182e-12 +28100 0.933356 0.208961 +28200 124.289 2.86814e-91 +28300 27.2095 1.50761e-20 +28400 6.52066 1.77749e-05 +28500 7.27313 5.03087e-06 +28600 61.9571 7.3329e-46 +28700 21.5106 2.13721e-16 +28800 23.59 6.53188e-18 +28900 18.3021 4.64774e-14 +29000 28.1319 3.20899e-21 +29100 52.7976 3.44966e-39 +29200 10.5057 2.2221e-08 +29300 11.3464 5.42414e-09 +29400 -0.679721 3.12727 +29500 11.6741 3.13025e-09 +29600 38.4596 9.61201e-29 +29700 390.816 1.97933e-285 +29800 -3.33322 268.04 +29900 1.65559 0.0622195 +30000 2.53164 0.0143132 +30100 15.7725 3.23598e-12 +30200 3.56281 0.00253835 +30300 11.2651 6.21628e-09 +30400 89.5418 5.8918e-66 +30500 45.5987 6.05401e-34 +30600 24.2213 2.26558e-18 +30700 7.42018 3.93111e-06 +30800 38.245 1.37765e-28 +30900 -4.1453 1046.62 +31000 1.74515 0.0535413 +31100 -1.73782 18.4491 +31200 3.61738 0.00231629 +31300 -1.44608 11.3095 +31400 8.02758 1.41917e-06 +31500 24.0337 3.10314e-18 +31600 -5.66053 13292.4 +31700 9.77311 7.59356e-08 +31800 28.6344 1.38133e-21 +31900 -6.18985 32300.3 +32000 -3.69232 489.548 +32100 -1.1976 7.45473 +32200 2.25213 0.0228749 +32300 -3.15072 197.357 +32400 29.6341 2.58244e-22 +32500 72.0011 3.53448e-53 +32600 3.62366 0.00229205 +32700 -2.22455 41.7395 +32800 5.85296 5.4477e-05 +32900 -1.94158 25.9665 +33000 9.67431 8.9623e-08 +33100 31.7384 7.56946e-24 +33200 7.0914 6.82387e-06 +33300 3.93235 0.00136567 +33400 20.3823 1.4184e-15 +33500 115.829 4.17619e-85 +33600 3.02573 0.00624888 +33700 10.261 3.34996e-08 +33800 -2.90402 130.475 +33900 -3.42163 310.889 +34000 -5.22776 6431.88 +34100 -2.40104 56.12 +34200 5.87296 5.26799e-05 +34300 -5.63471 12729 +34400 -5.4212 8897.26 +34500 -3.53979 379.033 +34600 -0.997856 5.3324 +34700 9.02632 2.65749e-07 +34800 1.08303 0.162566 +34900 8.70114 4.58524e-07 +35000 26.5831 4.31156e-20 +35100 14.7908 1.6793e-11 +35200 -4.71108 2703.6 +35300 30.1636 1.06236e-22 +35400 -4.68895 2605.09 +35500 24.6051 1.19007e-18 +35600 11.0784 8.50214e-09 +35700 5.87541 5.24633e-05 +35800 5.36749 0.00012299 +35900 -2.23665 42.5954 +36000 -7.0262 131364 +36100 -6.06906 26376.1 +36200 -5.01561 4505.97 +36300 5.8044 5.90999e-05 +36400 -3.48264 344.39 +36500 11.1728 7.25782e-09 +36600 0.702048 0.308013 +36700 7.07889 6.96859e-06 +36800 63.8605 3.01055e-47 +36900 18.6869 2.43735e-14 +37000 46.9516 6.25934e-35 +37100 23.2689 1.11931e-17 +37200 13.2065 2.39472e-10 +37300 -1.08794 6.20225 +37400 7.91774 1.70628e-06 +37500 5.92363 4.83871e-05 +37600 15.343 6.65045e-12 +37700 18.5845 2.89392e-14 +37800 3.21249 0.00456827 +37900 -1.08248 6.14566 +38000 7.52343 3.306e-06 +38100 76.577 1.64021e-56 +38200 56.4507 7.5255e-42 +38300 11.3894 5.04673e-09 +38400 6.434 2.05557e-05 +38500 -3.23043 225.589 +38600 -4.71764 2733.53 +38700 -5.50628 10262.1 +38800 248.937 4.49894e-182 +38900 8.92032 3.1746e-07 +39000 6.35836 2.33367e-05 +39100 5.67429 7.35144e-05 +39200 2.65295 0.011678 +39300 -3.2327 226.447 +39400 13.0814 2.95391e-10 +39500 18.2882 4.75689e-14 +39600 -0.786521 3.74083 +39700 1.1855 0.136894 +39800 1.02166 0.180194 +39900 -1.22486 7.80357 +40000 -0.925472 4.72272 +40100 1.10896 0.155646 +40200 -3.0488 166.341 +40300 -3.7852 572.078 +40400 0.508667 0.426034 +40500 22.7267 2.7795e-17 +40600 14.3762 3.36633e-11 +40700 32.8486 1.17577e-24 +40800 8.58251 5.59474e-07 +40900 11.1856 7.10364e-09 +41000 0.396424 0.514294 +41100 10.0184 5.03192e-08 +41200 3.39321 0.00337366 +41300 2.91961 0.00746644 +41400 179.079 3.50089e-131 +41500 42.8774 5.81408e-32 +41600 17.3925 2.13729e-13 +41700 -2.15696 37.2655 +41800 0.53649 0.406607 +41900 2.7592 0.00977156 +42000 51.5126 2.97759e-38 +42100 3.70949 0.00198472 +42200 68.1746 2.16701e-50 +42300 -1.50099 12.4007 +42400 0.59724 0.367215 +42500 -1.46261 11.6276 +42600 1.0374 0.175497 +42700 4.06526 0.00109276 +42800 11.3364 5.51609e-09 +42900 8.02847 1.41706e-06 +43000 41.5483 5.40419e-31 +43100 39.6116 1.39185e-29 +43200 -1.34749 9.58566 +43300 85.52 5.01237e-63 +43400 4.56086 0.000475864 +43500 36.1487 4.63725e-27 +43600 22.0823 8.19269e-17 +43700 7.00822 7.84551e-06 +43800 4.34879 0.000679167 +43900 0.770594 0.274558 +44000 7.13282 6.3658e-06 +44100 6.56069 1.66205e-05 +44200 95.3267 3.59757e-70 +44300 1.67338 0.060391 +44400 12.024 1.74052e-09 +44500 -1.04297 5.75162 +44600 10.2572 3.37112e-08 +44700 3.69327 0.00203944 +44800 16.2512 1.44969e-12 +44900 -3.19533 212.691 +45000 56.4367 7.70461e-42 +45100 57.6913 9.3927e-43 +45200 117.161 4.46947e-86 +45300 10.6529 1.73584e-08 +45400 25.0196 5.93812e-19 +45500 38.5747 7.92438e-29 +45600 2.50212 0.01504 +45700 55.659 2.8399e-41 +45800 321.566 5.55059e-235 +45900 0.294769 0.60991 +46000 8.73749 4.31396e-07 +46100 162.582 3.64728e-119 +46200 17.1055 3.45852e-13 +46300 29.3152 4.40877e-22 +46400 60.2252 1.33946e-44 +46500 40.8617 1.70953e-30 +46600 3.63785 0.00223812 +46700 47.4082 2.90996e-35 +46800 3.19748 0.00468472 +46900 21.7056 1.54118e-16 +47000 17.8289 1.02789e-13 +47100 261.236 4.93669e-191 +47200 103.003 9.20066e-76 +47300 -2.61811 80.7707 +47400 32.2407 3.25976e-24 +47500 27.2218 1.47689e-20 +47600 28.5868 1.49603e-21 +47700 35.0899 2.73867e-26 +47800 9.87317 6.42024e-08 +47900 -1.1571 6.96515 +48000 7.37693 4.22695e-06 +48100 113.635 1.65564e-83 +48200 7.32585 4.60507e-06 +48300 26.744 3.29146e-20 +48400 14.7071 1.93244e-11 +48500 -1.39748 10.4242 +48600 4.40676 0.000616235 +48700 0.253439 0.653693 +48800 8.81669 3.77733e-07 +48900 19.7376 4.18321e-15 +49000 6.14169 3.35642e-05 +49100 16.107 1.84643e-12 +49200 15.0609 1.06757e-11 +49300 4.33637 0.00069346 +49400 29.7005 2.31034e-22 +49500 21.0019 5.01727e-16 +49600 -4.26879 1287.49 +49700 25.9677 1.21055e-19 +49800 39.6455 1.31486e-29 +49900 6.03745 3.99774e-05 +50000 0.935818 0.2081 +50100 3.567 0.00252055 +50200 116.83 7.78344e-86 +50300 12.2923 1.10988e-09 +50400 21.5851 1.88625e-16 +50500 26.1414 9.0454e-20 +50600 37.0604 1.00478e-27 +50700 27.6934 6.69589e-21 +50800 57.9674 5.91083e-43 +50900 158.124 6.44113e-116 +51000 -6.22798 34433.4 +51100 -5.62229 12466.6 +51200 8.23065 1.0095e-06 +51300 4.06896 0.001086 +51400 0.0576421 0.907839 +51500 -6.48467 52964.1 +51600 -4.69219 2619.31 +51700 24.6631 1.07985e-18 +51800 -1.6607 16.2103 +51900 -2.48165 64.2454 +52000 3.34258 0.00367268 +52100 -2.96044 143.428 +52200 -3.26191 237.822 +52300 1.80694 0.0482692 +52400 3.76233 0.00181638 +52500 -4.04667 887.015 +52600 8.75469 4.19131e-07 +52700 -3.67586 476.219 +52800 -4.0588 905.248 +52900 239.093 6.68078e-175 +53000 116.822 7.8853e-86 +53100 3.43346 0.00315339 +53200 -4.55259 2072.47 +53300 7.74912 2.26408e-06 +53400 25.1568 4.71689e-19 +53500 1.00718 0.184623 +53600 5.93916 4.71426e-05 +53700 0.495078 0.435856 +53800 20.7984 7.05812e-16 +53900 38.2596 1.34425e-28 +54000 7.85795 1.88631e-06 +54100 3.66391 0.00214241 +54200 6.75565 1.19845e-05 +54300 34.7407 4.91967e-26 +54400 2.51693 0.014671 +54500 6.8379 1.04399e-05 +54600 -5.10831 5264.06 +54700 -4.83181 3310.5 +54800 -4.95602 4077.41 +54900 3.89716 0.0014487 +55000 25.6711 1.9907e-19 +55100 1.56886 0.0719638 +55200 21.3178 2.95333e-16 +55300 -2.89391 128.283 +55400 -4.94499 4002.65 +55500 5.37609 0.000121229 +55600 48.6274 3.7649e-36 +55700 105.526 1.33606e-77 +55800 24.6998 1.01531e-18 +55900 70.0409 9.46997e-52 +56000 153.15 2.70663e-112 +56100 5.96719 4.49777e-05 +56200 9.52017 1.16068e-07 +56300 6.77641 1.15742e-05 +56400 83.0773 3.01654e-61 +56500 26.6914 3.59526e-20 +56600 48.3242 6.25976e-36 +56700 4.51973 0.000509854 +56800 15.0564 1.07569e-11 +56900 -1.89016 23.8204 +57000 -2.98686 149.928 +57100 -4.97483 4208.08 +57200 -3.1022 181.929 +57300 16.0596 1.99916e-12 +57400 -7.40435 247713 +57500 20.9608 5.37552e-16 +57600 5.22609 0.000155912 +57700 64.6409 8.13094e-48 +57800 0.201815 0.712822 +57900 3.51587 0.00274628 +58000 26.126 9.281e-20 +58100 82.6284 6.40537e-61 +58200 9.69663 8.63301e-08 +58300 -5.60237 12056.9 +58400 0.0467867 0.924521 +58500 378.47 1.95231e-276 +58600 25.6386 2.10237e-19 +58700 29.4667 3.41943e-22 +58800 39.3951 2.0013e-29 +58900 15.3858 6.19009e-12 +59000 9.49353 1.21372e-07 +59100 11.4222 4.77621e-09 +59200 49.2712 1.27858e-36 +59300 144.87 2.91538e-106 +59400 49.5327 8.24512e-37 +59500 9.06411 2.49428e-07 +59600 50.4399 1.80022e-37 +59700 21.8336 1.24332e-16 +59800 -0.431807 2.06331 +59900 110.099 6.23109e-81 +60000 29.7597 2.09189e-22 +60100 -3.87732 667.678 +60200 28.7411 1.15491e-21 +60300 16.7476 6.30409e-13 +60400 -2.54133 71.0103 +60500 10.4501 2.43947e-08 +60600 10.9995 9.70649e-09 +60700 -3.63724 446.345 +60800 -4.37344 1534.56 +60900 14.7542 1.78568e-11 +61000 -7.33687 221205 +61100 3.17723 0.00484658 +61200 18.6505 2.59062e-14 +61300 6.87796 9.76145e-06 +61400 4.93769 0.000252912 +61500 10.1553 3.99959e-08 +61600 -3.73923 529.625 +61700 4.53699 0.000495307 +61800 -0.310312 1.6829 +61900 -2.05116 31.2061 +62000 -6.1924 32439 +62100 -2.6622 86.9694 +62200 12.7607 5.05858e-10 +62300 95.7963 1.63664e-70 +62400 15.9159 2.54382e-12 +62500 35.5143 1.34405e-26 +62600 8.6805 4.74671e-07 +62700 16.6448 7.4914e-13 +62800 15.7175 3.54827e-12 +62900 5.96326 4.52749e-05 +63000 160.968 5.46601e-118 +63100 66.4885 3.66595e-49 +63200 13.744 9.72079e-11 +63300 -1.72321 18.0026 +63400 13.9871 6.46596e-11 +63500 10.4197 2.56697e-08 +63600 5.98992 4.32949e-05 +63700 9.49355 1.21367e-07 +63800 5.18859 0.000166034 +63900 0.406684 0.505519 +64000 6.10051 3.59647e-05 +64100 3.27976 0.00408085 +64200 17.2582 2.67736e-13 +64300 33.239 6.10831e-25 +64400 7.18019 5.87954e-06 +64500 8.30857 8.85812e-07 +64600 -2.48758 64.8875 +64700 92.7017 2.93968e-68 +64800 96.3391 6.58454e-71 +64900 55.6044 3.11227e-41 +65000 20.8899 6.05388e-16 +65100 35.7983 8.34614e-27 +65200 10.4948 2.26305e-08 +65300 5.88441 5.16779e-05 +65400 2.04296 0.0324891 +65500 10.2343 3.50354e-08 +65600 70.6151 3.6142e-52 +65700 43.338 2.68507e-32 +65800 2.7895 0.00928736 +65900 -3.61859 432.602 +66000 73.2604 4.27544e-54 +66100 67.8768 3.57133e-50 +66200 72.6314 1.22787e-53 +66300 4.64475 0.000413403 +66400 -3.51698 364.81 +66500 28.6234 1.40694e-21 +66600 4.50431 0.000523221 +66700 9.22982 1.88896e-07 +66800 1.67744 0.0599808 +66900 2.49569 0.015203 +67000 9.17508 2.07063e-07 +67100 28.4603 1.84995e-21 +67200 11.2502 6.37422e-09 +67300 23.3361 1.00001e-17 +67400 6.95221 8.61835e-06 +67500 30.5297 5.74913e-23 +67600 27.3432 1.20476e-20 +67700 16.5669 8.53714e-13 +67800 38.6476 7.01174e-29 +67900 -4.16355 1079.14 +68000 16.7926 5.84588e-13 +68100 4.50727 0.000520626 +68200 121.219 4.94412e-89 +68300 155.116 1.0004e-113 +68400 36.3224 3.46507e-27 +68500 5.90236 5.01444e-05 +68600 21.893 1.12548e-16 +68700 21.4084 2.53705e-16 +68800 4.90733 0.000266125 +68900 12.2429 1.20579e-09 +69000 7.20527 5.63732e-06 +69100 -2.02727 29.9803 +69200 97.1938 1.5698e-71 +69300 56.2193 1.10947e-41 +69400 13.7604 9.45678e-11 +69500 24.2593 2.12551e-18 +69600 29.4999 3.23446e-22 +69700 4.01118 0.00119652 +69800 13.2648 2.17169e-10 +69900 9.92672 5.8687e-08 +70000 1.31545 0.110082 +70100 -0.204925 1.41021 +70200 -4.01214 837.099 +70300 -2.28684 46.3372 +70400 52.5616 5.12504e-39 +70500 15.2199 8.17582e-12 +70600 5.66651 7.44793e-05 +70700 43.1217 3.85946e-32 +70800 6.73004 1.25106e-05 +70900 -0.339516 1.76739 +71000 35.4766 1.43181e-26 +71100 -1.67506 16.6057 +71200 90.1963 1.96547e-66 +71300 10.6351 1.78849e-08 +71400 8.0995 1.2579e-06 +71500 8.72585 4.39907e-07 +71600 -0.506538 2.33886 +71700 0.372693 0.535179 +71800 9.1793 2.05603e-07 +71900 46.3616 1.68401e-34 +72000 40.7394 2.09895e-30 +72100 9.44019 1.32732e-07 +72200 9.45038 1.30481e-07 +72300 9.1275 2.24266e-07 +72400 30.6624 4.60195e-23 +72500 38.6345 7.16817e-29 +72600 38.9002 4.59016e-29 +72700 4.50986 0.000518368 +72800 23.5912 6.51966e-18 +72900 49.7755 5.48753e-37 +73000 15.36 6.46388e-12 +73100 15.9537 2.38763e-12 +73200 20.924 5.71749e-16 +73300 1.80497 0.048429 +73400 4.7812 0.000328832 +73500 -1.12852 6.6391 +73600 -4.79628 3119.01 +73700 17.1281 3.3302e-13 +73800 38.9039 4.56138e-29 +73900 -1.17693 7.20067 +74000 27.9115 4.64433e-21 +74100 49.119 1.6503e-36 +74200 29.4885 3.29699e-22 +74300 8.48511 6.58764e-07 +74400 28.1513 3.10603e-21 +74500 3.02918 0.00621287 +74600 21.2109 3.53359e-16 +74700 19.9154 3.10403e-15 +74800 1.92477 0.0396125 +74900 -0.93303 4.78297 +75000 92.8037 2.47749e-68 +75100 15.7641 3.28152e-12 +75200 38.9804 4.01247e-29 +75300 52.0169 1.27807e-38 +75400 -0.128173 1.23986 +75500 173.637 3.22316e-127 +75600 46.7396 8.93195e-35 +75700 47.4942 2.51911e-35 +75800 21.8772 1.15558e-16 +75900 128.595 2.09105e-94 +76000 7.70845 2.42391e-06 +76100 97.4671 9.92565e-72 +76200 -5.31515 7447.35 +76300 -4.94145 3978.93 +76400 31.1312 2.09625e-23 +76500 29.0446 6.9419e-22 +76600 0.619699 0.353638 +76700 50.3496 2.09453e-37 +76800 118.57 4.20736e-87 +76900 4.7311 0.000357661 +77000 13.2328 2.29161e-10 +77100 58.0054 5.54577e-43 +77200 7.80489 2.06187e-06 +77300 14.7274 1.86785e-11 +77400 -1.15093 6.89337 +77500 -4.49091 1868.78 +77600 2.96409 0.00692965 +77700 2.72995 0.0102631 +77800 -1.35002 9.62641 +77900 22.561 3.67026e-17 +78000 23.5221 7.3206e-18 +78100 9.7843 7.45241e-08 +78200 13.2973 2.05659e-10 +78300 38.0955 1.7703e-28 +78400 67.3998 7.94932e-50 +78500 -2.51847 68.3379 +78600 -2.24848 43.4494 +78700 6.4034 2.16383e-05 +78800 5.80973 5.8574e-05 +78900 -0.262554 1.55334 +79000 0.492107 0.438034 +79100 8.93132 3.11657e-07 +79200 22.3315 5.39351e-17 +79300 13.5874 1.26413e-10 +79400 -3.23795 228.45 +79500 42.6349 8.73286e-32 +79600 11.0168 9.42814e-09 +79700 14.7224 1.88354e-11 +79800 -2.43371 59.2811 +79900 35.793 8.42159e-27 +80000 -2.39647 55.692 +80100 1.47995 0.0835367 +80200 3.64579 0.00220853 +80300 42.5987 9.27979e-32 +80400 -1.91761 24.9432 +80500 41.6351 4.6717e-31 +80600 -4.50241 1905.17 +80700 1.67915 0.0598085 +80800 16.5835 8.30179e-13 +80900 1.13787 0.148279 +81000 60.3732 1.04501e-44 +81100 5.87539 5.24654e-05 +81200 15.8148 3.01398e-12 +81300 34.0733 1.50704e-25 +81400 14.7757 1.72253e-11 +81500 2.58838 0.0130138 +81600 1.77968 0.050528 +81700 8.2616 9.58427e-07 +81800 32.9086 1.06321e-24 +81900 0.994341 0.188642 +82000 -4.71564 2724.37 +82100 7.05611 7.24e-06 +82200 26.1889 8.35189e-20 +82300 14.1749 4.7189e-11 +82400 8.8244 3.72877e-07 +82500 -2.3929 55.3589 +82600 14.8983 1.40221e-11 +82700 -2.40604 56.5927 +82800 23.7297 5.16801e-18 +82900 31.1209 2.13275e-23 +83000 84.7145 1.93584e-62 +83100 46.5361 1.25659e-34 +83200 47.4375 2.77041e-35 +83300 0.348607 0.557244 +83400 15.7733 3.23169e-12 +83500 6.32616 2.46318e-05 +83600 32.5495 1.94177e-24 +83700 79.5649 1.09208e-58 +83800 14.4819 2.81932e-11 +83900 8.85713 3.52959e-07 +84000 -2.60642 79.2021 +84100 14.1325 5.06619e-11 +84200 19.9984 2.70056e-15 +84300 9.09537 2.36685e-07 +84400 3.04223 0.00607834 +84500 0.0357932 0.941727 +84600 12.2279 1.23652e-09 +84700 13.8228 8.51762e-11 +84800 7.95061 1.61476e-06 +84900 -1.51227 12.6377 +85000 21.2548 3.2824e-16 +85100 4.40509 0.000617958 +85200 0.600092 0.365462 +85300 2.98336 0.00670922 +85400 2.81629 0.00887933 +85500 11.37 5.21352e-09 +85600 5.70716 6.95711e-05 +85700 15.2708 7.50714e-12 +85800 -0.0772161 1.13828 +85900 -3.98225 796.169 +86000 5.04808 0.000210162 +86100 -3.35727 279.071 +86200 -1.00606 5.40631 +86300 43.6511 1.58815e-32 +86400 13.1462 2.64975e-10 +86500 22.9843 1.80418e-17 +86600 8.21418 1.03777e-06 +86700 -3.76978 557.475 +86800 16.2193 1.52938e-12 +86900 4.3051 0.000730809 +87000 7.51318 3.36332e-06 +87100 1.84536 0.0452569 +87200 -2.25376 43.8359 +87300 25.3322 3.5145e-19 +87400 0.414347 0.499062 +87500 16.6557 7.3545e-13 +87600 7.32676 4.59804e-06 +87700 -4.00807 831.41 +87800 125.162 6.63016e-92 +87900 170.183 1.05763e-124 +88000 0.164064 0.759421 +88100 16.4851 9.79226e-13 +88200 10.1234 4.21983e-08 +88300 -3.18027 207.383 +88400 -6.27329 37152.5 +88500 -6.55128 59224.4 +88600 13.3154 1.99511e-10 +88700 0.978612 0.193685 +88800 8.43122 7.21091e-07 +88900 1.82392 0.0469143 +89000 17.3909 2.14281e-13 +89100 28.9854 7.66644e-22 +89200 12.0139 1.77052e-09 +89300 11.7024 2.98535e-09 +89400 -0.562308 2.56822 +89500 -3.47101 337.732 +89600 25.969 1.2078e-19 +89700 7.95981 1.59002e-06 +89800 29.6562 2.48867e-22 +89900 2.88369 0.00793014 +90000 14.7362 1.84041e-11 +90100 -0.364366 1.84262 +90200 37.01 1.09351e-27 +90300 42.2248 1.73731e-31 +90400 8.87366 3.43308e-07 +90500 5.63083 7.90731e-05 +90600 16.3835 1.1611e-12 +90700 34.5502 6.77222e-26 +90800 39.2376 2.60624e-29 +90900 0.39723 0.513599 +91000 16.714 6.66942e-13 +91100 -1.68978 17.0208 +91200 4.24865 0.000803393 +91300 13.3867 1.7701e-10 +91400 10.5224 2.16074e-08 +91500 9.17214 2.08085e-07 +91600 7.40304 4.0458e-06 +91700 -3.60122 420.172 +91800 -0.0468278 1.08172 +91900 13.3614 1.84691e-10 +92000 11.8908 2.17657e-09 +92100 96.0525 1.06479e-70 +92200 7.07506 7.0134e-06 +92300 107.027 1.07845e-78 +92400 28.0479 3.69455e-21 +92500 7.73748 2.30871e-06 +92600 -0.896593 4.49939 +92700 4.21907 0.000844263 +92800 0.522919 0.41597 +92900 44.6396 3.02514e-33 +93000 25.3158 3.61292e-19 +93100 45.4497 7.7742e-34 +93200 -1.6513 15.9569 +93300 -2.93726 137.958 +93400 11.1017 8.17747e-09 +93500 -7.15444 162891 +93600 8.0867 1.2852e-06 +93700 4.91741 0.000261667 +93800 18.5374 3.13208e-14 +93900 8.81343 3.79805e-07 +94000 -5.32784 7607.55 +94100 -4.30016 1357.06 +94200 0.287529 0.617361 +94300 2.32778 0.020149 +94400 -1.32018 9.15647 +94500 -4.8899 3649.37 +94600 52.8671 3.07019e-39 +94700 39.0604 3.50874e-29 +94800 -1.04963 5.81615 +94900 17.6061 1.49365e-13 +95000 0.285646 0.619315 +95100 0.994547 0.188577 +95200 41.9278 2.85925e-31 +95300 18.0427 7.18087e-14 +95400 5.89729 5.05728e-05 +95500 3.8593 0.0015437 +95600 -3.85428 642.365 +95700 9.44978 1.30613e-07 +95800 1.82125 0.0471248 +95900 106.55 2.3986e-78 +96000 -0.155615 1.29826 +96100 46.5394 1.24965e-34 +96200 -0.278665 1.59589 +96300 11.8678 2.26201e-09 +96400 -3.56269 393.878 +96500 -2.072 32.3163 +96600 5.3684 0.000122801 +96700 106.621 2.12802e-78 +96800 31.8739 6.03103e-24 +96900 40.6456 2.45639e-30 +97000 12.4096 9.11665e-10 +97100 50.2184 2.61033e-37 +97200 11.7106 2.94437e-09 +97300 -1.24771 8.10845 +97400 10.296 3.15884e-08 +97500 8.28783 9.17164e-07 +97600 55.8727 1.98455e-41 +97700 6.67931 1.36215e-05 +97800 18.2307 5.23836e-14 +97900 88.2784 4.90466e-65 +98000 -1.14949 6.8768 +98100 2.22836 0.0238054 +98200 -3.95907 765.803 +98300 -1.00749 5.41924 +98400 27.4244 1.05145e-20 +98500 0.192615 0.723908 +98600 17.3932 2.13453e-13 +98700 0.216084 0.695963 +98800 30.8764 3.21412e-23 +98900 -4.43441 1699.8 +99000 -1.71698 17.8153 +99100 91.0314 4.84299e-67 +99200 2.01013 0.0343281 +99300 -5.35259 7930.01 +99400 33.7451 2.61349e-25 +99500 8.4763 6.68574e-07 +99600 22.604 3.4147e-17 +99700 -4.39629 1594.51 +99800 -0.171233 1.33273 +99900 -0.383302 1.90208 +100000 10.9005 1.14591e-08 +100100 60.3711 1.04869e-44 +100200 -3.2059 216.495 +100300 17.938 8.55964e-14 +100400 2.81797 0.00885431 +100500 69.5494 2.15945e-51 +100600 2.08526 0.0302639 +100700 14.2179 4.39008e-11 +100800 6.56158 1.65956e-05 +100900 7.39466 4.10308e-06 +101000 12.6218 6.38569e-10 +101100 -6.29257 38374 +101200 -5.08214 5038 +101300 -4.46108 1777.57 +101400 10.2726 3.28531e-08 +101500 3.22576 0.00446775 +101600 -0.55535 2.53842 +101700 2.00919 0.0343824 +101800 -2.23264 42.31 +101900 4.69294 0.000381303 +102000 0.803764 0.259699 +102100 13.757 9.51204e-11 +102200 56.4903 7.04201e-42 +102300 44.9783 1.71395e-33 +102400 16.7442 6.34062e-13 +102500 100.635 4.88887e-74 +102600 5.81457 5.81002e-05 +102700 1.03119 0.177335 +102800 11.3331 5.54659e-09 +102900 6.09432 3.63398e-05 +103000 -2.54124 70.999 +103100 -1.21678 7.69852 +103200 11.8173 2.46207e-09 +103300 12.2883 1.11726e-09 +103400 40.0184 7.03499e-30 +103500 22.3465 5.25975e-17 +103600 28.3721 2.14478e-21 +103700 -0.472559 2.20928 +103800 6.36879 2.29319e-05 +103900 -4.39972 1603.71 +104000 4.1344 0.000973092 +104100 52.7842 3.52796e-39 +104200 -2.44232 60.1442 +104300 4.00281 0.00121343 +104400 37.5134 4.69987e-28 +104500 1.54408 0.0750173 +104600 -5.15297 5673.56 +104700 12.6058 6.55905e-10 +104800 -5.35678 7985.99 +104900 13.5478 1.35107e-10 +105000 20.1944 1.94409e-15 +105100 5.70532 6.9786e-05 +105200 2.39222 0.0180844 +105300 19.2744 9.09795e-15 +105400 -3.01059 156.016 +105500 -0.858849 4.22335 +105600 102.189 3.60812e-75 +105700 11.4079 4.89265e-09 +105800 11.5609 3.78509e-09 +105900 4.12611 0.000986727 +106000 17.0479 3.80954e-13 +106100 -2.49377 65.5644 +106200 0.6155 0.356138 +106300 3.61051 0.00234317 +106400 63.1148 1.05164e-46 +106500 8.7289 4.37657e-07 +106600 16.198 1.58504e-12 +106700 26.0133 1.12139e-19 +106800 4.2258 0.000834787 +106900 -2.87088 123.42 +107000 -6.0051 23692.8 +107100 -3.77072 558.356 +107200 36.7442 1.70771e-27 +107300 7.045 7.37617e-06 +107400 2.2757 0.0219883 +107500 2.01067 0.034297 +107600 6.24134 2.83979e-05 +107700 15.5919 4.3809e-12 +107800 4.15116 0.000946124 +107900 19.1605 1.10115e-14 +108000 61.729 1.07507e-45 +108100 68.8021 7.56432e-51 +108200 217.576 3.15825e-159 +108300 -2.67832 89.3532 +108400 14.6844 2.00753e-11 +108500 4.05593 0.00110999 +108600 -4.93251 3919.72 +108700 -3.85689 645.177 +108800 4.38802 0.000635909 +108900 -5.58826 11774.9 +109000 -1.10665 6.39994 +109100 5.50029 9.84294e-05 +109200 0.159703 0.764996 +109300 0.222633 0.68836 +109400 7.72061 2.37499e-06 +109500 3.96867 0.00128496 +109600 81.0795 8.60693e-60 +109700 7.42418 3.90483e-06 +109800 203.363 7.13076e-149 +109900 6.7767 1.15687e-05 +110000 30.8266 3.49365e-23 +110100 37.2494 7.31829e-28 +110200 22.6397 3.21594e-17 +110300 73.2312 4.49024e-54 +110400 0.796961 0.26268 +110500 21.5574 1.97586e-16 +110600 51.446 3.32993e-38 +110700 13.5112 1.43655e-10 +110800 -2.98929 150.539 +110900 237.513 9.4563e-174 +111000 -4.70179 2661.82 +111100 3.61065 0.0023426 +111200 6.51378 1.7981e-05 +111300 5.02196 0.000219574 +111400 -3.4771 341.202 +111500 -1.19757 7.45433 +111600 10.2481 3.42296e-08 +111700 100.485 6.2828e-74 +111800 4.47318 0.000551269 +111900 -4.21512 1176.65 +112000 15.7246 3.50667e-12 +112100 10.103 4.36663e-08 +112200 15.412 5.92357e-12 +112300 98.1466 3.17502e-72 +112400 5.92217 4.85062e-05 +112500 12.1782 1.34382e-09 +112600 12.2315 1.22906e-09 +112700 10.9755 1.01054e-08 +112800 1.37382 0.0998146 +112900 123.979 4.81953e-91 +113000 26.506 4.90669e-20 +113100 32.0573 4.43411e-24 +113200 1.93226 0.039118 +113300 -6.54238 58346.9 +113400 -2.99248 151.347 +113500 -1.8095 20.8062 +113600 -4.6164 2306.61 +113700 18.9845 1.47932e-14 +113800 -0.993512 5.29368 +113900 47.8714 1.33805e-35 +114000 184.595 3.35348e-135 +114100 23.1674 1.32714e-17 +114200 29.2457 4.95417e-22 +114300 4.47632 0.00054837 +114400 10.4074 2.6203e-08 +114500 5.9737 4.44896e-05 +114600 -5.7034 14283.6 +114700 -0.536006 2.45738 +114800 61.2091 2.57112e-45 +114900 14.1854 4.63645e-11 +115000 45.7297 4.86005e-34 +115100 -1.80492 20.6468 +115200 -0.791983 3.77526 +115300 -2.37686 53.8895 +115400 4.12923 0.000981565 +115500 -0.628506 2.86983 +115600 -3.08132 175.667 +115700 42.7194 7.57871e-32 +115800 37.9728 2.17472e-28 +115900 92.6029 3.46953e-68 +116000 -2.70488 93.4251 +116100 51.6665 2.30015e-38 +116200 -3.70867 503.163 +116300 10.1745 3.87265e-08 +116400 -5.79774 16732.4 +116500 -5.41759 8843.52 +116600 8.07189 1.31752e-06 +116700 21.3922 2.60675e-16 +116800 19.2133 1.00793e-14 +116900 1.03997 0.174743 +117000 -2.26999 45.0454 +117100 0.37016 0.537458 +117200 5.48191 0.000101511 +117300 47.9807 1.11377e-35 +117400 5.44995 0.000107103 +117500 14.5992 2.31597e-11 +117600 33.3276 5.26486e-25 +117700 0.752298 0.283115 +117800 3.37981 0.00345037 +117900 -0.156251 1.29965 +118000 2.53908 0.0141359 +118100 0.326138 0.578647 +118200 50.0231 3.62241e-37 +118300 2.89586 0.00776985 +118400 3.97223 0.00127731 +118500 -0.29593 1.64278 +118600 -3.66093 464.438 +118700 18.1712 5.78814e-14 +118800 3.03888 0.00611263 +118900 15.8809 2.69769e-12 +119000 39.5326 1.58908e-29 +119100 58.1292 4.50641e-43 +119200 -0.448337 2.12132 +119300 11.5188 4.06216e-09 +119400 490.014 0 +119500 44.6449 2.99853e-33 +119600 177.687 3.61393e-130 +119700 44.8575 2.09905e-33 +119800 24.0453 3.04347e-18 +119900 13.068 3.02111e-10 +120000 -5.61435 12301.7 +120100 22.846 2.27545e-17 +120200 -3.47837 341.928 +120300 6.45576 1.98189e-05 +120400 13.432 1.64052e-10 +120500 9.71297 8.39952e-08 +120600 9.54935 1.10523e-07 +120700 56.082 1.39687e-41 +120800 -2.52212 68.7586 +120900 7.38101 4.19807e-06 +121000 -0.89744 4.50579 +121100 20.7026 8.28912e-16 +121200 -0.808635 3.8822 +121300 12.5723 6.93831e-10 +121400 -0.657294 3.01181 +121500 -2.50453 66.7591 +121600 4.31048 0.000724245 +121700 53.2907 1.50861e-39 +121800 -3.71835 511.399 +121900 130.246 1.31281e-95 +122000 4.98954 0.000231846 +122100 116.369 1.6854e-85 +122200 1.58735 0.0697655 +122300 14.246 4.18817e-11 +122400 -1.97851 27.6256 +122500 32.31 2.90167e-24 +122600 17.9343 8.61341e-14 +122700 -0.279173 1.59725 +122800 -2.82559 114.392 +122900 5.23135 0.000154542 +123000 16.7529 6.2481e-13 +123100 -1.86765 22.9377 +123200 44.3475 4.93796e-33 +123300 87.7912 1.11048e-64 +123400 75.0444 2.14457e-55 +123500 9.8703 6.45128e-08 +123600 11.4868 4.28606e-09 +123700 17.578 1.56575e-13 +123800 27.7829 5.76236e-21 +123900 68.9305 6.09912e-51 +124000 -1.00496 5.39634 +124100 4.75831 0.0003417 +124200 11.4289 4.7232e-09 +124300 34.5388 6.90292e-26 +124400 -0.67001 3.07675 +124500 99.6348 2.61592e-73 +124600 38.33 1.19458e-28 +124700 -2.0404 30.6475 +124800 10.2192 3.59341e-08 +124900 3.38312 0.00343125 +125000 215.91 5.1657e-158 +125100 50.2599 2.4347e-37 +125200 141.803 4.99893e-104 +125300 -6.00562 23713.8 +125400 52.8721 3.04452e-39 +125500 0.615291 0.356263 +125600 3.00954 0.00642095 +125700 12.7131 5.47944e-10 +125800 20.6196 9.52701e-16 +125900 17.2311 2.80146e-13 +126000 103.043 8.60998e-76 +126100 26.7382 3.32375e-20 +126200 4.11735 0.00100132 +126300 1.36089 0.102002 +126400 128.038 5.3228e-94 +126500 23.9134 3.79714e-18 +126600 -2.5467 71.6523 +126700 13.1458 2.65154e-10 +126800 37.9246 2.35785e-28 +126900 60.3556 1.07618e-44 +127000 433.481 1.64535e-316 +127100 76.054 3.94351e-56 +127200 -1.0536 5.85503 +127300 8.30508 8.91011e-07 +127400 62.9154 1.46949e-46 +127500 12.0933 1.54952e-09 +127600 53.5895 9.13974e-40 +127700 16.5315 9.05877e-13 +127800 4.5549 0.000480652 +127900 0.733877 0.292 +128000 43.0438 4.39835e-32 +128100 10.8142 1.32442e-08 +128200 0.696868 0.310701 +128300 -0.764267 3.60376 +128400 24.7708 9.01229e-19 +128500 -3.51431 363.175 +128600 3.90781 0.00142306 +128700 95.1501 4.83788e-70 +128800 0.586541 0.373865 +128900 7.25595 5.17794e-06 +129000 70.8178 2.57243e-52 +129100 59.2166 7.27141e-44 +129200 144.281 7.83189e-106 +129300 22.5798 3.55614e-17 +129400 34.3894 8.86872e-26 +129500 -1.89526 24.0252 +129600 2.64553 0.0118242 +129700 34.0915 1.46177e-25 +129800 27.7909 5.68565e-21 +129900 10.1661 3.92811e-08 +130000 7.0231 7.65222e-06 +130100 32.8948 1.08807e-24 +130200 3.60115 0.00238022 +130300 -1.8905 23.8343 +130400 18.045 7.15348e-14 +130500 0.836139 0.245972 +130600 -3.49816 353.468 +130700 2.08405 0.030325 +130800 3.34643 0.00364902 +130900 -1.01051 5.4468 +131000 6.94566 8.71357e-06 +131100 0.666295 0.32705 +131200 -1.95452 26.536 +131300 11.3445 5.44131e-09 +131400 32.8769 1.12117e-24 +131500 22.8649 2.20451e-17 +131600 12.7624 5.04416e-10 +131700 -1.63912 15.6342 +131800 35.3374 1.8083e-26 +131900 14.7045 1.94092e-11 +132000 19.0656 1.29136e-14 +132100 25.3362 3.49123e-19 +132200 14.0299 6.01755e-11 +132300 0.227785 0.682437 +132400 -0.0928697 1.16857 +132500 0.987519 0.190813 +132600 18.7884 2.0556e-14 +132700 13.5239 1.40615e-10 +132800 98.5059 1.73795e-72 +132900 146.568 1.68732e-107 +133000 96.1716 8.7197e-71 +133100 23.6871 5.55079e-18 +133200 0.350388 0.555581 +133300 30.4271 6.82908e-23 +133400 100.648 4.78348e-74 +133500 -1.83348 21.6602 +133600 21.4023 2.56293e-16 +133700 53.497 1.06724e-39 +133800 1.24697 0.123482 +133900 21.571 1.93135e-16 +134000 8.41806 7.37187e-07 +134100 115.654 5.59668e-85 +134200 48.3443 6.05288e-36 +134300 1.34303 0.105105 +134400 -2.08576 33.0707 +134500 14.3306 3.63377e-11 +134600 27.6253 7.50546e-21 +134700 0.990656 0.189812 +134800 4.52426 0.000505996 +134900 5.00741 0.000225 +135000 -5.10658 5248.86 +135100 -4.73531 2815.77 +135200 27.5128 9.06504e-21 +135300 28.752 1.13403e-21 +135400 2.15366 0.026983 +135500 4.40582 0.000617203 +135600 11.4068 4.90141e-09 +135700 8.98861 2.83101e-07 +135800 4.07071 0.00108282 +135900 2.69375 0.0109055 +136000 29.9762 1.45497e-22 +136100 8.45823 6.89156e-07 +136200 -2.5518 72.268 +136300 25.5413 2.47489e-19 +136400 6.49546 1.85423e-05 +136500 -2.80506 110.52 +136600 -2.24937 43.5142 +136700 16.3374 1.25444e-12 +136800 5.02415 0.000218771 +136900 7.45884 3.68428e-06 +137000 3.75939 0.00182535 +137100 55.1108 7.12265e-41 +137200 0.795764 0.263208 +137300 -1.40562 10.5674 +137400 42.4856 1.12183e-31 +137500 7.50181 3.42806e-06 +137600 23.3634 9.55263e-18 +137700 3.64948 0.0021949 +137800 9.22718 1.89736e-07 +137900 8.50776 6.34205e-07 +138000 6.95115 8.63378e-06 +138100 57.3285 1.72639e-42 +138200 15.385 6.19835e-12 +138300 63.3709 6.84444e-47 +138400 47.3913 2.99343e-35 +138500 102.358 2.71345e-75 +138600 43.3314 2.71516e-32 +138700 80.0803 4.60029e-59 +138800 46.2255 2.11569e-34 +138900 64.1257 1.92969e-47 +139000 45.1038 1.38857e-33 +139100 403.263 1.69684e-294 +139200 41.4869 5.99028e-31 +139300 2.2304 0.023724 +139400 2.366 0.0188976 +139500 22.8024 2.44788e-17 +139600 -4.33461 1437.78 +139700 0.52778 0.412592 +139800 5.92954 4.79095e-05 +139900 15.278 7.41706e-12 +140000 -1.67139 16.5037 +140100 -3.88091 671.709 +140200 11.4921 4.24817e-09 +140300 82.6166 6.5336e-61 +140400 28.7561 1.12625e-21 +140500 101.78 7.1587e-75 +140600 31.7856 6.99393e-24 +140700 23.1837 1.29129e-17 +140800 107.673 3.64469e-79 +140900 47.9223 1.22856e-35 +141000 15.5105 5.02133e-12 +141100 171.043 2.49848e-125 +141200 47.6255 2.02118e-35 +141300 8.80897 3.82653e-07 +141400 70.7527 2.86946e-52 +141500 352.828 9.33759e-258 +141600 58.5502 2.22407e-43 +141700 -0.365376 1.84574 +141800 17.7617 1.15057e-13 +141900 138.066 2.63891e-101 +142000 101.256 1.72332e-74 +142100 42.7197 7.57454e-32 +142200 19.1004 1.21796e-14 +142300 23.4101 8.83347e-18 +142400 7.8677 1.8557e-06 +142500 38.1968 1.49364e-28 +142600 470.473 0 +142700 96.167 8.78769e-71 +142800 12.3968 9.3141e-10 +142900 6.24946 2.80138e-05 +143000 10.9431 1.06699e-08 +143100 2.81828 0.00884967 +143200 -1.97584 27.5024 +143300 -2.57147 74.6916 +143400 16.2683 1.40866e-12 +143500 -4.63119 2364.56 +143600 -3.32788 265.647 +143700 18.1581 5.91759e-14 +143800 2.5534 0.0138003 +143900 -5.43754 9144.57 +144000 -6.27782 37436 +144100 32.3333 2.79048e-24 +144200 5.30924 0.000135614 +144300 -3.54449 382.038 +144400 27.55 8.51709e-21 +144500 17.8542 9.85149e-14 +144600 7.47879 3.56305e-06 +144700 10.4146 2.58904e-08 +144800 7.75587 2.23857e-06 +144900 -3.9192 716.266 +145000 -5.0525 4793.64 +145100 -4.64113 2404.28 +145200 6.04816 3.92655e-05 +145300 5.56506 8.82964e-05 +145400 6.85431 1.01565e-05 +145500 -0.870834 4.30912 +145600 53.9989 4.5994e-40 +145700 0.242538 0.665756 +145800 9.77222 7.60497e-08 +145900 11.3034 5.82998e-09 +146000 127.952 6.1476e-94 +146100 -3.37807 288.98 +146200 -3.9038 697.999 +146300 1.16747 0.141096 +146400 -3.04683 165.793 +146500 4.04669 0.00112734 +146600 12.2367 1.21839e-09 +146700 -1.97952 27.6723 +146800 18.7171 2.31679e-14 +146900 1.70961 0.0568294 +147000 14.225 4.33827e-11 +147100 14.2921 3.8764e-11 +147200 20.1109 2.23641e-15 +147300 -3.27169 241.753 +147400 18.1762 5.74062e-14 +147500 2.99306 0.0066009 +147600 -3.52121 367.407 +147700 3.52382 0.00270988 +147800 14.1825 4.65892e-11 +147900 -1.75854 19.1016 +148000 12.1521 1.40396e-09 +148100 12.6056 6.562e-10 +148200 8.59715 5.45896e-07 +148300 3.5776 0.00247615 +148400 6.31796 2.49727e-05 +148500 1.25463 0.121905 +148600 25.581 2.31557e-19 +148700 7.30538 4.76592e-06 +148800 56.1307 1.28725e-41 +148900 -6.94321 114292 +149000 1.62464 0.0655357 +149100 8.63109 5.15688e-07 +149200 64.7746 6.4978e-48 +149300 45.1896 1.20256e-33 +149400 8.79971 3.88646e-07 +149500 6.24716 2.81216e-05 +149600 0.00508655 0.991504 +149700 6.26508 2.7289e-05 +149800 155.733 3.55404e-114 +149900 -1.21215 7.63892 +150000 1.52731 0.0771581 +150100 -2.25218 43.7196 +150200 26.3225 6.67536e-20 +150300 17.3237 2.39859e-13 +150400 227.571 1.65205e-166 +150500 -4.71366 2715.36 +150600 -5.12767 5437.79 +150700 -6.31193 39640.9 +150800 2.38239 0.0183851 +150900 -2.17888 38.6612 +151000 0.0333559 0.945585 +151100 3.26202 0.00420405 +151200 26.3705 6.15925e-20 +151300 -0.546114 2.4994 +151400 5.30728 0.00013606 +151500 4.40743 0.000615537 +151600 -2.2572 44.0894 +151700 2.20632 0.0247017 +151800 -1.11981 6.54277 +151900 -2.13932 36.1794 +152000 -2.74768 100.378 +152100 2.52879 0.0143819 +152200 -4.11976 1002.73 +152300 -1.83742 21.8038 +152400 82.0087 1.81121e-60 +152500 9.29878 1.68263e-07 +152600 101.349 1.4745e-74 +152700 1.04725 0.172621 +152800 0.224036 0.686741 +152900 0.632413 0.346176 +153000 45.2125 1.15716e-33 +153100 23.9588 3.51883e-18 +153200 35.3501 1.77032e-26 +153300 44.3155 5.21051e-33 +153400 5.08538 0.000197417 +153500 -6.43692 48887.2 +153600 6.65011 1.43054e-05 +153700 83.9095 7.46944e-62 +153800 8.67736 4.7718e-07 +153900 88.1379 6.20832e-65 +154000 39.9435 7.97626e-30 +154100 142.622 1.26503e-104 +154200 35.1984 2.283e-26 +154300 15.3062 7.07405e-12 +154400 4.71715 0.000366128 +154500 -4.76073 2938.43 +154600 170.116 1.18349e-124 +154700 32.1368 3.88027e-24 +154800 156.972 4.45222e-115 +154900 -3.02113 158.798 +155000 -2.88496 126.372 +155100 14.2131 4.42547e-11 +155200 26.8879 2.58576e-20 +155300 7.82543 1.99206e-06 +155400 -2.42421 58.3441 +155500 -4.09322 959.055 +155600 -3.3703 285.24 +155700 25.5169 2.57826e-19 +155800 -3.9895 805.906 +155900 -1.43994 11.1936 +156000 -4.48164 1839.95 +156100 1.31435 0.110286 +156200 -4.46127 1778.13 +156300 -3.50277 356.213 +156400 -4.38402 1562.03 +156500 -2.7243 96.5184 +156600 15.5223 4.92351e-12 +156700 -2.75956 102.398 +156800 48.836 2.65302e-36 +156900 0.16067 0.763756 +157000 51.141 5.55393e-38 +157100 8.30084 8.97364e-07 +157200 4.46608 0.000557869 +157300 12.3543 1.00027e-09 +157400 -0.0036546 1.00615 +157500 27.699 6.63264e-21 +157600 -4.8131 3208.25 +157700 -5.24491 6619.64 +157800 -7.25673 193380 +157900 0.416874 0.496951 +158000 -1.94297 26.0268 +158100 -1.96915 27.1953 +158200 -5.1567 5709.17 +158300 -2.19875 39.9716 +158400 18.7159 2.32153e-14 +158500 -1.23556 7.94486 +158600 36.0443 5.52462e-27 +158700 1.23113 0.126806 +158800 23.951 3.56516e-18 +158900 -2.68763 90.7607 +159000 1.49288 0.0817447 +159100 118.974 2.13412e-87 +159200 15.2987 7.16342e-12 +159300 30.3968 7.18446e-23 +159400 35.273 2.01453e-26 +159500 -0.991947 5.2798 +159600 -1.41105 10.6642 +159700 68.234 1.96164e-50 +159800 2.59656 0.0128366 +159900 -0.0809571 1.14545 +160000 98.356 2.23464e-72 +160100 43.1911 3.43553e-32 +160200 9.38014 1.46797e-07 +160300 -3.80034 586.796 +160400 49.4971 8.75312e-37 +160500 54.1314 3.68241e-40 +160600 11.2719 6.14587e-09 +160700 73.6956 2.06047e-54 +160800 1.74913 0.0531851 +160900 10.6343 1.79095e-08 +161000 0.957964 0.200511 +161100 59.925 2.216e-44 +161200 11.4857 4.29388e-09 +161300 7.96577 1.57421e-06 +161400 8.79315 3.92944e-07 +161500 131.394 1.91369e-96 +161600 -5.9158 20396.8 +161700 23.1218 1.43269e-17 +161800 13.2612 2.18499e-10 +161900 -4.35541 1488.83 +162000 29.8181 1.89678e-22 +162100 7.7366 2.31211e-06 +162200 12.1248 1.46981e-09 +162300 -2.56933 74.4241 +162400 2.87765 0.00801084 +162500 -1.87223 23.1146 +162600 31.9603 5.21718e-24 +162700 18.1576 5.92242e-14 +162800 0.769354 0.27513 +162900 32.2408 3.25907e-24 +163000 21.3278 2.90412e-16 +163100 98.5846 1.52299e-72 +163200 7.16938 5.98719e-06 +163300 19.0272 1.37716e-14 +163400 28.4886 1.76412e-21 +163500 22.9013 2.07374e-17 +163600 15.2736 7.47184e-12 +163700 21.3605 2.74912e-16 +163800 9.63993 9.4944e-08 +163900 7.8389 1.94754e-06 +164000 145.523 9.74439e-107 +164100 3.04654 0.00603457 +164200 -6.54267 58375.4 +164300 35.8797 7.28097e-27 +164400 -4.64038 2401.28 +164500 -1.18664 7.31893 +164600 6.46555 1.94961e-05 +164700 0.249652 0.657858 +164800 -1.00528 5.39917 +164900 -3.59319 414.553 +165000 3.53936 0.00264017 +165100 0.116667 0.822261 +165200 2.31168 0.0207003 +165300 10.9112 1.1256e-08 +165400 19.3767 7.66331e-15 +165500 18.1908 5.60152e-14 +165600 16.2246 1.51569e-12 +165700 33.8521 2.18423e-25 +165800 11.2488 6.3889e-09 +165900 -2.0932 33.4861 +166000 49.1935 1.45647e-36 +166100 6.91734 9.13751e-06 +166200 2.0108 0.0342895 +166300 -4.95113 4044.06 +166400 53.6025 8.9425e-40 +166500 10.7613 1.44724e-08 +166600 -1.62307 15.2187 +166700 26.1711 8.60493e-20 +166800 3.69801 0.00202329 +166900 -0.942828 4.86223 +167000 2.84769 0.0084237 +167100 -6.48201 52727.9 +167200 98.6025 1.47799e-72 +167300 85.6199 4.23911e-63 +167400 30.7299 4.10895e-23 +167500 -2.98178 148.655 +167600 -6.21171 33506.5 +167700 -5.05567 4819.17 +167800 4.18338 0.000896343 +167900 32.5922 1.80769e-24 +168000 69.7326 1.58821e-51 +168100 14.8862 1.43099e-11 +168200 29.9617 1.49074e-22 +168300 3.78773 0.00174059 +168400 7.7367 2.31173e-06 +168500 9.31876 1.62716e-07 +168600 19.4204 7.12063e-15 +168700 44.3395 5.00487e-33 +168800 11.5706 3.724e-09 +168900 5.76583 6.30499e-05 +169000 0.120875 0.816478 +169100 23.382 9.2593e-18 +169200 31.2773 1.64045e-23 +169300 7.06896 7.08555e-06 +169400 31.6318 9.05213e-24 +169500 -3.12308 188.415 +169600 27.2759 1.34889e-20 +169700 10.7972 1.36271e-08 +169800 47.4772 2.59171e-35 +169900 0.204076 0.710124 +170000 25.6159 2.18383e-19 +170100 9.6008 1.01385e-07 +170200 2.86007 0.00825053 +170300 10.9994 9.70796e-09 +170400 1.67312 0.0604171 +170500 -5.15961 5737.16 +170600 8.19577 1.07032e-06 +170700 9.98521 5.32028e-08 +170800 23.4011 8.96722e-18 +170900 2.73057 0.0102524 +171000 -0.947336 4.89913 +171100 -4.03638 871.838 +171200 4.97227 0.000238661 +171300 10.5329 2.12313e-08 +171400 -3.49744 353.045 +171500 -2.5637 73.7251 +171600 8.08109 1.29734e-06 +171700 55.922 1.82692e-41 +171800 39.3506 2.15619e-29 +171900 7.32935 4.57808e-06 +172000 245.58 1.25536e-179 +172100 -1.24456 8.06573 +172200 13.583 1.27345e-10 +172300 12.0187 1.75621e-09 +172400 42.6848 8.03177e-32 +172500 6.77595 1.15832e-05 +172600 24.809 8.45308e-19 +172700 5.13809 0.000180711 +172800 3.6002 0.00238405 +172900 -4.6737 2539.29 +173000 50.308 2.24624e-37 +173100 3.34186 0.00367714 +173200 0.885831 0.226301 +173300 11.9842 1.86092e-09 +173400 58.4047 2.83843e-43 +173500 75.6331 7.98848e-56 +173600 128.359 3.10782e-94 +173700 1.52006 0.0781019 +173800 -3.63974 448.223 +173900 30.9174 3.00026e-23 +174000 72.0815 3.08882e-53 +174100 19.3501 8.01176e-15 +174200 61.0775 3.20659e-45 +174300 -2.69044 91.1896 +174400 33.2857 5.64846e-25 +174500 -3.14262 194.694 +174600 77.4389 3.86337e-57 +174700 0.975591 0.194669 +174800 6.34644 2.38079e-05 +174900 -0.907526 4.58267 +175000 10.7699 1.4266e-08 +175100 1.41585 0.0930198 +175200 15.5267 4.88667e-12 +175300 26.4912 5.03054e-20 +175400 32.568 1.88245e-24 +175500 20.5756 1.02568e-15 +175600 35.3986 1.632e-26 +175700 69.2097 3.81787e-51 +175800 0.71961 0.299072 +175900 6.8845 9.65506e-06 +176000 -3.89894 692.339 +176100 4.99593 0.000229374 +176200 17.0725 3.65531e-13 +176300 10.8686 1.20889e-08 +176400 9.04931 2.55695e-07 +176500 1.95533 0.0376336 +176600 11.4246 4.7577e-09 +176700 -4.00674 829.553 +176800 0.2439 0.664237 +176900 5.13602 0.00018134 +177000 -0.0524644 1.09199 +177100 3.02641 0.00624179 +177200 7.46389 3.65323e-06 +177300 -1.00235 5.37279 +177400 15.5434 4.75238e-12 +177500 49.2081 1.42124e-36 +177600 21.106 4.21304e-16 +177700 6.0013 4.24762e-05 +177800 46.1817 2.27701e-34 +177900 7.90723 1.73665e-06 +178000 9.67152 9.00429e-08 +178100 -5.36327 8073.34 +178200 45.3709 8.87256e-34 +178300 7.52113 3.31879e-06 +178400 2.94092 0.00720418 +178500 36.739 1.72271e-27 +178600 23.2811 1.09679e-17 +178700 147.255 5.33565e-108 +178800 16.7025 6.80002e-13 +178900 16.74 6.38538e-13 +179000 25.2653 3.93201e-19 +179100 14.2908 3.88495e-11 +179200 68.9955 5.46877e-51 +179300 27.1661 1.62163e-20 +179400 6.84363 1.03401e-05 +179500 2.81237 0.00893782 +179600 13.1683 2.55331e-10 +179700 22.4821 4.18954e-17 +179800 10.9784 1.00563e-08 +179900 10.445 2.46033e-08 +180000 0.427576 0.48811 +180100 33.2208 6.29797e-25 +180200 28.1998 2.86328e-21 +180300 186.282 1.97994e-136 +180400 10.1174 4.26235e-08 +180500 38.3522 1.15089e-28 +180600 31.7053 8.00243e-24 +180700 16.2536 1.44385e-12 +180800 -2.0269 29.9613 +180900 -1.94068 25.9271 +181000 -0.133656 1.25131 +181100 45.3791 8.75072e-34 +181200 13.3749 1.80561e-10 +181300 29.7907 1.98576e-22 +181400 11.5079 4.13678e-09 +181500 18.5809 2.91165e-14 +181600 24.9658 6.49863e-19 +181700 -1.171 7.1294 +181800 -5.79561 16672.8 +181900 10.7023 1.59785e-08 +182000 -6.44551 49596.4 +182100 7.62984 2.76554e-06 +182200 3.34122 0.00368107 +182300 -3.74861 538.027 +182400 37.2369 7.47373e-28 +182500 9.11157 2.30341e-07 +182600 3.69704 0.00202658 +182700 22.3543 5.1906e-17 +182800 33.9546 1.83916e-25 +182900 184.328 5.24469e-135 +183000 99.0691 6.75678e-73 +183100 71.9706 3.72031e-53 +183200 30.1624 1.06456e-22 +183300 5.80666 5.88761e-05 +183400 7.2483 5.24477e-06 +183500 71.1816 1.39749e-52 +183600 3.41606 0.0032468 +183700 85.1385 9.50529e-63 +183800 -1.65232 15.9841 +183900 -1.34051 9.47415 +184000 1.2554 0.121748 +184100 6.5253 1.76369e-05 +184200 -0.625268 2.85429 +184300 0.296617 0.608022 +184400 44.3619 4.82019e-33 +184500 3.8744 0.00150508 +184600 29.9942 1.41155e-22 +184700 0.157659 0.767623 +184800 6.7666 1.17662e-05 +184900 17.4358 1.98751e-13 +185000 29.5883 2.78846e-22 +185100 16.1336 1.76582e-12 +185200 10.8749 1.19626e-08 +185300 40.0945 6.19114e-30 +185400 25.2794 3.83996e-19 +185500 10.4695 2.36115e-08 +185600 11.7018 2.98856e-09 +185700 10.1253 4.20636e-08 +185800 71.2712 1.20243e-52 +185900 59.2398 6.99413e-44 +186000 24.3743 1.75259e-18 +186100 58.7314 1.641e-43 +186200 66.7086 2.53441e-49 +186300 47.5537 2.27981e-35 +186400 56.5076 6.84088e-42 +186500 -0.258534 1.5429 +186600 107.882 2.56857e-79 +186700 1.68076 0.0596474 +186800 -4.48096 1837.83 +186900 9.65223 9.30046e-08 +187000 361.843 2.53024e-264 +187100 3.69848 0.0020217 +187200 4.90734 0.000266121 +187300 81.964 1.9523e-60 +187400 -3.31845 261.481 +187500 -2.97165 146.151 +187600 2.85812 0.00827755 +187700 15.399 6.05488e-12 +187800 -2.35354 51.8219 +187900 1.07735 0.164123 +188000 17.1298 3.32083e-13 +188100 43.9855 9.06231e-33 +188200 30.9754 2.7221e-23 +188300 111.643 4.67964e-82 +188400 15.5877 4.41152e-12 +188500 4.74527 0.000349261 +188600 31.503 1.12346e-23 +188700 16.2716 1.40092e-12 +188800 26.8212 2.89175e-20 +188900 31.6645 8.56909e-24 +189000 7.78558 2.12976e-06 +189100 5.68816 7.18234e-05 +189200 10.3383 2.94259e-08 +189300 12.8824 4.12429e-10 +189400 119.695 6.36639e-88 +189500 5.26571 0.000145886 +189600 19.5706 5.53518e-15 +189700 -5.22353 6386.47 +189800 12.1462 1.41805e-09 +189900 1.28459 0.11593 +190000 43.5945 1.7461e-32 +190100 49.6736 6.51004e-37 +190200 19.8144 3.67723e-15 +190300 0.09566 0.851752 +190400 22.6321 3.25759e-17 +190500 10.8634 1.21947e-08 +190600 16.1836 1.62367e-12 +190700 12.6549 6.04074e-10 +190800 12.752 5.13266e-10 +190900 13.1153 2.79094e-10 +191000 8.39087 7.71584e-07 +191100 1.80696 0.0482679 +191200 -0.634149 2.89712 +191300 5.20173 0.000162414 +191400 17.8728 9.54858e-14 +191500 -0.233415 1.47924 +191600 -1.84483 22.0766 +191700 5.0456 0.000211038 +191800 18.3517 4.27674e-14 +191900 1.76079 0.0521545 +192000 0.452085 0.46845 +192100 -1.92064 25.0701 +192200 -5.73106 14961.8 +192300 -4.66118 2486.53 +192400 4.61134 0.000437235 +192500 1.73218 0.0547182 +192600 10.1679 3.91616e-08 +192700 195.671 2.86361e-143 +192800 -1.83419 21.6858 +192900 18.3101 4.58536e-14 +193000 4.3324 0.000698096 +193100 0.868525 0.232967 +193200 9.52711 1.14723e-07 +193300 -6.00271 23598.2 +193400 3.64409 0.00221482 +193500 -1.4521 11.4243 +193600 31.5601 1.02082e-23 +193700 168.661 1.358e-123 +193800 33.0577 8.27938e-25 +193900 9.45836 1.28747e-07 +194000 31.5188 1.09407e-23 +194100 12.111 1.5043e-09 +194200 0.752713 0.282918 +194300 -2.43543 59.4523 +194400 10.8038 1.34774e-08 +194500 2.06623 0.0312454 +194600 22.3826 4.95028e-17 +194700 16.1101 1.83679e-12 +194800 36.5564 2.34e-27 +194900 7.10174 6.70649e-06 +195000 35.8959 7.086e-27 +195100 -0.42451 2.03821 +195200 14.9061 1.38392e-11 +195300 3.16227 0.00496981 +195400 19.8738 3.32833e-15 +195500 -2.04554 30.9131 +195600 12.6321 6.27646e-10 +195700 13.7047 1.03828e-10 +195800 91.1449 4.00335e-67 +195900 3.42982 0.00317272 +196000 -0.112728 1.20815 +196100 0.542741 0.402367 +196200 29.2948 4.56274e-22 +196300 13.0344 3.19615e-10 +196400 3.22258 0.00449163 +196500 6.73014 1.25083e-05 +196600 18.5482 3.07539e-14 +196700 -1.06626 5.98074 +196800 -3.0416 164.344 +196900 1.48385 0.0829932 +197000 22.3389 5.32698e-17 +197100 48.8908 2.42013e-36 +197200 24.4465 1.55276e-18 +197300 17.128 3.3307e-13 +197400 9.00907 2.73552e-07 +197500 19.9547 2.9064e-15 +197600 -5.16481 5787.34 +197700 -1.90769 24.5314 +197800 35.0254 3.05167e-26 +197900 18.7099 2.34495e-14 +198000 47.4832 2.56588e-35 +198100 10.4319 2.51497e-08 +198200 0.773264 0.273332 +198300 3.71686 0.00196032 +198400 57.7216 8.92705e-43 +198500 -5.90083 19891.1 +198600 -5.78722 16439.9 +198700 -4.24921 1245.9 +198800 -3.2789 244.694 +198900 2.1305 0.0280519 +199000 8.60685 5.37089e-07 +199100 3.64617 0.0022071 +199200 25.5102 2.60761e-19 +199300 -0.0122292 1.02073 +199400 2.93394 0.00728908 +199500 -1.40362 10.5322 +199600 -0.911796 4.61561 +199700 35.6489 1.0723e-26 +199800 9.04444 2.57791e-07 +199900 -4.83563 3331.81 +200000 35.8444 7.72567e-27 +200100 8.51699 6.24466e-07 +200200 -4.16179 1075.96 +200300 2.15441 0.0269492 +200400 1.57875 0.070779 +200500 34.622 6.00422e-26 +200600 6.83698 1.04562e-05 +200700 32.9647 9.67695e-25 +200800 3.14908 0.00508093 +200900 9.12504 2.25194e-07 +201000 -1.87087 23.0622 +201100 -1.81021 20.8309 +201200 77.23 5.48493e-57 +201300 30.4774 6.27673e-23 +201400 1.07256 0.165447 +201500 -0.435605 2.0765 +201600 25.7825 1.65145e-19 +201700 46.8453 7.4807e-35 +201800 7.26539 5.09662e-06 +201900 -3.87832 668.791 +202000 -3.59088 412.949 +202100 3.28575 0.00404002 +202200 2.93139 0.00732034 +202300 22.0262 8.99989e-17 +202400 119.422 1.00714e-87 +202500 1.43797 0.0896313 +202600 6.22691 2.90933e-05 +202700 7.69963 2.46004e-06 +202800 10.6961 1.61468e-08 +202900 -0.397698 1.94857 +203000 0.123457 0.812949 +203100 2.05977 0.0315859 +203200 2.12601 0.0282642 +203300 8.8522 3.55891e-07 +203400 24.6582 1.08869e-18 +203500 16.066 1.97792e-12 +203600 -2.69971 92.6184 +203700 37.1715 8.33918e-28 +203800 2.1751 0.0260299 +203900 3.24008 0.00436169 +204000 -1.3586 9.76607 +204100 -2.41844 57.7821 +204200 -1.84106 21.9372 +204300 28.5013 1.72682e-21 +204400 -4.50578 1915.96 +204500 2.48423 0.0154982 +204600 -2.8832 125.999 +204700 4.87124 0.000282736 +204800 8.84755 3.58673e-07 +204900 -0.895054 4.48779 +205000 9.52885 1.14389e-07 +205100 36.9102 1.29276e-27 +205200 14.7132 1.91274e-11 +205300 34.1588 1.30573e-25 +205400 -2.80694 110.87 +205500 -0.455858 2.14825 +205600 -2.06996 32.2058 +205700 5.14821 0.000177669 +205800 19.0751 1.27079e-14 +205900 -5.02587 4584.25 +206000 43.6328 1.63769e-32 +206100 31.1321 2.09298e-23 +206200 17.6019 1.50415e-13 +206300 217.965 1.645e-159 +206400 10.6423 1.76698e-08 +206500 8.1216 1.21212e-06 +206600 75.9942 4.35928e-56 +206700 34.2822 1.06169e-25 +206800 34.6914 5.34444e-26 +206900 5.3614 0.000124253 +207000 42.004 2.51642e-31 +207100 0.119395 0.818507 +207200 4.8168 0.000309771 +207300 9.06628 2.48521e-07 +207400 8.6406 5.07533e-07 +207500 53.8767 5.64494e-40 +207600 1.26149 0.12051 +207700 11.5817 3.65502e-09 +207800 41.6295 4.71567e-31 +207900 23.1487 1.36942e-17 +208000 10.6656 1.69932e-08 +208100 11.8162 2.46642e-09 +208200 40.8046 1.88154e-30 +208300 11.0829 8.43861e-09 +208400 13.1059 2.83495e-10 +208500 98.7991 1.06285e-72 +208600 39.3359 2.21009e-29 +208700 -0.281228 1.60277 +208800 12.0049 1.79728e-09 +208900 2.91641 0.00750652 +209000 -2.34193 50.8228 +209100 -4.62028 2321.67 +209200 -2.66759 87.7593 +209300 -5.00367 4416.67 +209400 -4.30821 1375.49 +209500 18.0757 6.79401e-14 +209600 10.5258 2.14847e-08 +209700 38.1917 1.50637e-28 +209800 8.68884 4.68077e-07 +209900 60.849 4.70434e-45 +210000 27.8323 5.30454e-21 +210100 28.774 1.09288e-21 +210200 3.36783 0.00352039 +210300 67.5211 6.48541e-50 +210400 5.22118 0.000157201 +210500 -3.98416 798.72 +210600 16.9481 4.50388e-13 +210700 -3.0685 171.929 +210800 -6.10221 27884.4 +210900 249.962 8.06606e-183 +211000 23.1549 1.35537e-17 +211100 12.5745 6.9134e-10 +211200 8.22265 1.02313e-06 +211300 11.2702 6.16322e-09 +211400 47.653 1.93e-35 +211500 16.9744 4.3098e-13 +211600 17.4203 2.03982e-13 +211700 1.39811 0.0958296 +211800 44.3287 5.09593e-33 +211900 0.373296 0.534638 +212000 -3.97822 790.809 +212100 -2.02383 29.8077 +212200 -6.08863 27256.3 +212300 73.1046 5.55253e-54 +212400 2.58052 0.0131867 +212500 7.81735 2.01922e-06 +212600 29.8914 1.67728e-22 +212700 -3.20467 216.048 +212800 4.54838 0.000485937 +212900 3.62394 0.00229094 +213000 9.65014 9.33317e-08 +213100 25.0287 5.84789e-19 +213200 17.9562 8.3018e-14 +213300 -0.244269 1.50642 +213400 -7.03689 133739 +213500 8.96927 2.92435e-07 +213600 -3.23153 226.006 +213700 12.2742 1.14396e-09 +213800 1.60328 0.0679256 +213900 16.6768 7.09894e-13 +214000 7.39247 4.11818e-06 +214100 9.83344 6.86268e-08 +214200 12.3395 1.02536e-09 +214300 20.2427 1.79279e-15 +214400 6.817 1.08125e-05 +214500 7.61187 2.85021e-06 +214600 39.6006 1.41783e-29 +214700 72.2889 2.18108e-53 +214800 1.47369 0.0844195 +214900 11.7894 2.58012e-09 +215000 25.8396 1.50066e-19 +215100 40.1076 6.05705e-30 +215200 31.9074 5.70123e-24 +215300 25.9407 1.26648e-19 +215400 -1.54086 13.2584 +215500 11.5879 3.61714e-09 +215600 2.98675 0.00667115 +215700 4.60538 0.000441628 +215800 -6.17791 31659.8 +215900 14.7767 1.71947e-11 +216000 25.7399 1.77382e-19 +216100 10.1956 3.73833e-08 +216200 22.8935 2.1012e-17 +216300 107.012 1.10492e-78 +216400 23.6147 6.26755e-18 +216500 18.7219 2.29806e-14 +216600 41.5588 5.30951e-31 +216700 27.5681 8.26222e-21 +216800 6.41908 2.10767e-05 +216900 23.3293 1.01157e-17 +217000 8.2807 9.28201e-07 +217100 26.7162 3.44892e-20 +217200 34.3039 1.02359e-25 +217300 90.2778 1.71428e-66 +217400 4.69971 0.000376997 +217500 1.21862 0.129495 +217600 5.19692 0.000163729 +217700 55.8543 2.04661e-41 +217800 8.89794 3.29604e-07 +217900 20.8206 6.8003e-16 +218000 50.5562 1.48127e-37 +218100 135.759 1.26371e-99 +218200 56.5696 6.16532e-42 +218300 0.0136047 0.977438 +218400 1.80357 0.0485434 +218500 -3.37019 285.186 +218600 -0.75502 3.5483 +218700 -4.35295 1482.71 +218800 4.89967 0.000269566 +218900 28.5213 1.66989e-21 +219000 18.6736 2.49238e-14 +219100 -5.85168 18316.9 +219200 -0.980754 5.1816 +219300 -3.49652 352.502 +219400 -2.03351 30.2957 +219500 12.3861 9.48209e-10 +219600 25.5282 2.52988e-19 +219700 123.647 8.41124e-91 +219800 49.6535 6.73339e-37 +219900 -0.109411 1.20145 +220000 4.10727 0.0010184 +220100 3.86049 0.00154062 +220200 1.1897 0.135932 +220300 1.49143 0.0819444 +220400 -3.90438 698.68 +220500 -4.34582 1465.08 +220600 -0.496745 2.30076 +220700 -2.07213 32.3232 +220800 6.6139 1.52012e-05 +220900 6.48805 1.87741e-05 +221000 -4.36448 1511.66 +221100 -1.01549 5.49249 +221200 34.1756 1.26955e-25 +221300 23.0522 1.60999e-17 +221400 -0.914819 4.63907 +221500 121.601 2.60388e-89 +221600 -1.10974 6.43323 +221700 -2.23274 42.3168 +221800 10.9336 1.084e-08 +221900 11.1007 8.1912e-09 +222000 -4.96741 4156.06 +222100 -4.13977 1036.94 +222200 259.38 1.11052e-189 +222300 108.633 7.29208e-80 +222400 9.06359 2.49643e-07 +222500 9.0559 2.52886e-07 +222600 -1.77641 19.6827 +222700 17.1176 3.38932e-13 +222800 -1.95365 26.4973 +222900 3.86332 0.00153332 +223000 -2.70511 93.4609 +223100 1.42845 0.0910744 +223200 31.0644 2.3445e-23 +223300 2.7597 0.00976341 +223400 -2.33715 50.4167 +223500 -1.3391 9.45171 +223600 -1.58315 14.233 +223700 6.63511 1.46698e-05 +223800 7.18075 5.87408e-06 +223900 23.5475 7.01543e-18 +224000 -0.40663 1.97799 +224100 5.01082 0.000223718 +224200 32.8645 1.1449e-24 +224300 4.87421 0.000281329 +224400 -1.37823 10.0929 +224500 15.1146 9.75502e-12 +224600 28.1941 2.89113e-21 +224700 29.7432 2.15049e-22 +224800 -1.99907 28.5953 +224900 -4.91609 3813.23 +225000 -3.16801 203.163 +225100 -0.192773 1.38176 +225200 3.3206 0.0038106 +225300 9.07731 2.43965e-07 +225400 -0.0630106 1.11148 +225500 23.6963 5.46575e-18 +225600 19.4524 6.74867e-15 +225700 64.6188 8.43847e-48 +225800 2.31095 0.0207257 +225900 12.5331 7.40985e-10 +226000 16.8721 5.1159e-13 +226100 -0.386016 1.91076 +226200 9.9035 6.10176e-08 +226300 3.99734 0.00122461 +226400 -1.02058 5.53959 +226500 3.58388 0.00245019 +226600 -0.204683 1.40964 +226700 -1.32886 9.29075 +226800 6.11376 3.51739e-05 +226900 -1.69268 17.1036 +227000 3.89772 0.00144734 +227100 -0.564045 2.57571 +227200 14.7191 1.89391e-11 +227300 16.9244 4.68632e-13 +227400 5.75168 6.45649e-05 +227500 328.846 2.76023e-240 +227600 23.0501 1.6157e-17 +227700 22.1272 7.59752e-17 +227800 45.4273 8.07148e-34 +227900 29.5213 3.1203e-22 +228000 15.1345 9.43521e-12 +228100 16.9457 4.52162e-13 +228200 22.9022 2.07054e-17 +228300 -3.19775 213.554 +228400 3.81105 0.00167383 +228500 -1.73429 18.3401 +228600 7.65939 2.63183e-06 +228700 119.781 5.50928e-88 +228800 44.6021 3.22178e-33 +228900 63.7954 3.35772e-47 +229000 15.9962 2.22355e-12 +229100 33.0081 8.99821e-25 +229200 162.769 2.66284e-119 +229300 99.6566 2.522e-73 +229400 161.601 1.88964e-118 +229500 7.69813 2.46623e-06 +229600 3.51487 0.00275087 +229700 -5.27483 6960.31 +229800 -4.20262 1152.24 +229900 -3.55002 385.594 +230000 15.9949 2.22827e-12 +230100 0.851923 0.239545 +230200 -0.763693 3.6003 +230300 9.59472 1.02423e-07 +230400 8.94784 3.03137e-07 +230500 36.4935 2.6004e-27 +230600 37.562 4.33204e-28 +230700 17.2325 2.79515e-13 +230800 51.6666 2.29983e-38 +230900 -1.80973 20.8141 +231000 11.4723 4.39157e-09 +231100 11.3405 5.47825e-09 +231200 -2.1375 36.0689 +231300 178.501 9.22894e-131 +231400 0.626449 0.349657 +231500 -6.25025 35744.1 +231600 -6.2961 38601.8 +231700 17.4265 2.01855e-13 +231800 -3.17003 203.852 +231900 2.7428 0.0100441 +232000 15.8259 2.95852e-12 +232100 5.27189 0.000144381 +232200 9.91694 5.96579e-08 +232300 13.462 1.56009e-10 +232400 45.7461 4.72857e-34 +232500 264.931 1.00494e-193 +232600 10.3804 2.74206e-08 +232700 6.08506 3.69087e-05 +232800 -5.32374 7555.47 +232900 9.22192 1.91416e-07 +233000 26.4241 5.62957e-20 +233100 106.16 4.61518e-78 +233200 11.1365 7.71317e-09 +233300 -2.81653 112.666 +233400 10.2933 3.17323e-08 +233500 8.61805 5.27095e-07 +233600 3.94226 0.00134315 +233700 4.4666 0.000557382 +233800 -2.82526 114.33 +233900 -2.65285 85.6167 +234000 11.0986 8.21893e-09 +234100 -3.98403 798.545 +234200 5.2812 0.000142144 +234300 129.728 3.12958e-95 +234400 38.2178 1.44197e-28 +234500 18.5325 3.15792e-14 +234600 10.0243 4.98259e-08 +234700 -5.29523 7202.63 +234800 0.654571 0.333546 +234900 36.3871 3.1085e-27 +235000 11.8551 2.31081e-09 +235100 8.38178 7.83439e-07 +235200 64.8202 6.01925e-48 +235300 -3.04729 165.922 +235400 15.2396 7.91064e-12 +235500 -0.394229 1.93727 +235600 7.58366 2.98832e-06 +235700 28.4406 1.91199e-21 +235800 18.5907 2.86387e-14 +235900 17.0833 3.58966e-13 +236000 224.71 2.00661e-164 +236100 5.67272 7.37084e-05 +236200 15.0397 1.10615e-11 +236300 49.2211 1.39075e-36 +236400 19.4468 6.81307e-15 +236500 32.3139 2.88307e-24 +236600 47.7878 1.5395e-35 +236700 20.6775 8.64499e-16 +236800 73.9281 1.39504e-54 +236900 178.377 1.13581e-130 +237000 0.963988 0.198495 +237100 -3.42339 311.804 +237200 4.42184 0.000600846 +237300 -4.89775 3697.74 +237400 -6.27285 37125.6 +237500 -4.76666 2967.82 +237600 33.9121 1.97506e-25 +237700 2.66781 0.0113906 +237800 12.6034 6.5858e-10 +237900 -5.70028 14209 +238000 -0.482778 2.24748 +238100 24.2729 2.07777e-18 +238200 23.9725 3.43915e-18 +238300 22.7162 2.82871e-17 +238400 143.072 5.94886e-105 +238500 8.3937 7.67934e-07 +238600 -2.07453 32.4533 +238700 5.87219 5.27478e-05 +238800 17.7315 1.21027e-13 +238900 32.5686 1.88072e-24 +239000 158.059 7.19239e-116 +239100 44.2768 5.55967e-33 +239200 15.9201 2.52616e-12 +239300 86.1357 1.78446e-63 +239400 13.084 2.941e-10 +239500 -2.14762 36.6866 +239600 49.2761 1.26817e-36 +239700 17.9069 9.01809e-14 +239800 7.50084 3.43365e-06 +239900 4.96093 0.000243244 +240000 -2.42112 58.0429 +240100 61.6375 1.25342e-45 +240200 8.81181 3.80836e-07 +240300 0.239852 0.668762 +240400 40.9685 1.42921e-30 +240500 9.27395 1.75418e-07 +240600 14.2225 4.35658e-11 +240700 -1.57988 14.1552 +240800 -2.20841 40.6246 +240900 115.131 1.34486e-84 +241000 3.90499 0.0014298 +241100 -4.31343 1387.61 +241200 7.8089 2.04805e-06 +241300 17.7446 1.18405e-13 +241400 19.493 6.30439e-15 +241500 13.7932 8.95045e-11 +241600 -3.06406 170.655 +241700 -0.10937 1.20136 +241800 2.23926 0.0233742 +241900 13.122 2.75974e-10 +242000 14.4672 2.88964e-11 +242100 3.76033 0.00182245 +242200 -1.84926 22.2412 +242300 7.33686 4.52079e-06 +242400 30.8809 3.18961e-23 +242500 37.6709 3.60855e-28 +242600 26.8717 2.65722e-20 +242700 6.84303 1.03506e-05 +242800 25.7453 1.75791e-19 +242900 4.01214 0.0011946 +243000 35.299 1.9287e-26 +243100 211.324 1.13157e-154 +243200 -0.30125 1.65751 +243300 308.945 8.68049e-226 +243400 5.79064 6.04798e-05 +243500 5.65839 7.55012e-05 +243600 15.9299 2.48494e-12 +243700 -4.20696 1160.66 +243800 -5.1865 6001.83 +243900 4.37282 0.000652336 +244000 35.8898 7.15901e-27 +244100 97.4769 9.76449e-72 +244200 1.94951 0.0380026 +244300 53.3682 1.32472e-39 +244400 48.1991 7.72205e-36 +244500 51.9745 1.37209e-38 +244600 18.5979 2.82965e-14 +244700 47.6523 1.9322e-35 +244800 27.3843 1.12446e-20 +244900 -3.1021 181.899 +245000 -1.68809 16.9726 +245100 851.575 0 +245200 116.271 1.98754e-85 +245300 -1.16757 7.08853 +245400 16.3893 1.14981e-12 +245500 -0.960009 5.00439 +245600 2.66506 0.0114433 +245700 -5.854 18388.4 +245800 3.84621 0.00157798 +245900 18.1309 6.19325e-14 +246000 18.4768 3.46708e-14 +246100 47.2901 3.54753e-35 +246200 0.176638 0.74357 +246300 0.629974 0.347595 +246400 9.63416 9.58675e-08 +246500 29.3854 3.91908e-22 +246600 44.1208 7.22321e-33 +246700 17.7549 1.16375e-13 +246800 67.3322 8.90367e-50 +246900 12.7833 4.87044e-10 +247000 0.239982 0.668617 +247100 -1.42373 10.8935 +247200 0.279435 0.625801 +247300 -0.337528 1.7615 +247400 24.0451 3.04458e-18 +247500 -1.29804 8.82277 +247600 2.55552 0.0137514 +247700 1.7954 0.0492133 +247800 36.7949 1.56851e-27 +247900 65.5087 1.89643e-48 +248000 -6.26711 36769.5 +248100 0.0144411 0.976068 +248200 6.92598 9.0061e-06 +248300 24.9848 6.29488e-19 +248400 -3.96529 773.842 +248500 2.15098 0.0271047 +248600 -0.554455 2.53461 +248700 -2.81162 111.742 +248800 1.5023 0.0804636 +248900 7.95077 1.61434e-06 +249000 -3.84438 631.785 +249100 -5.62265 12474.1 +249200 17.2926 2.52696e-13 +249300 -3.76414 552.224 +249400 9.06424 2.49372e-07 +249500 3.47851 0.00292389 +249600 211.842 4.74582e-155 +249700 16.7773 5.99754e-13 +249800 -0.330883 1.74198 +249900 -5.15069 5651.88 +250000 2.49138 0.0153133 +250100 -4.34374 1459.97 +250200 4.29835 0.00073913 +250300 236.436 5.75911e-173 +250400 -3.756 544.734 +250500 -7.02687 131510 +250600 16.3077 1.31859e-12 +250700 -1.64992 15.92 +250800 -5.41359 8784.38 +250900 -4.13051 1020.96 +251000 4.0244 0.00117027 +251100 -5.67827 13693.9 +251200 -4.53386 2008.37 +251300 -7.41341 251507 +251400 -1.12204 6.56729 +251500 0.335446 0.569682 +251600 5.90987 4.95174e-05 +251700 -3.45546 329.037 +251800 -0.0573593 1.10099 +251900 18.1402 6.09776e-14 +252000 49.0469 1.86256e-36 +252100 112.283 1.59891e-82 +252200 63.9153 2.74638e-47 +252300 57.558 1.17474e-42 +252400 133.597 4.74838e-98 +252500 44.7318 2.59168e-33 +252600 2.45828 0.0161875 +252700 4.20794 0.000860165 +252800 41.9635 2.69326e-31 +252900 4.40386 0.000619239 +253000 155.825 3.04838e-114 +253100 73.1397 5.23487e-54 +253200 58.7385 1.62169e-43 +253300 3.42024 0.00322409 +253400 2.56556 0.0135217 +253500 0.919942 0.213716 +253600 -1.74223 18.5861 +253700 62.5233 2.83663e-46 +253800 16.9397 4.56787e-13 +253900 28.5763 1.52273e-21 +254000 28.507 1.71051e-21 +254100 40.2162 5.04789e-30 +254200 1.41696 0.092847 +254300 31.8791 5.97883e-24 +254400 0.109349 0.832417 +254500 4.75024 0.000346361 +254600 58.6394 1.91471e-43 +254700 7.21762 5.52176e-06 +254800 5.65876 7.54544e-05 +254900 -5.70148 14237.7 +255000 43.8127 1.21099e-32 +255100 138.72 8.80148e-102 +255200 28.1849 2.9362e-21 +255300 -0.654054 2.99549 +255400 27.603 7.79233e-21 +255500 0.649164 0.336585 +255600 9.62514 9.7329e-08 +255700 5.33046 0.000130872 +255800 78.7542 4.25396e-58 +255900 54.6628 1.51023e-40 +256000 23.877 4.03634e-18 +256100 21.3255 2.9157e-16 +256200 -0.925495 4.72289 +256300 14.1573 4.8601e-11 +256400 9.25972 1.79655e-07 +256500 23.0562 1.59918e-17 +256600 14.6597 2.09232e-11 +256700 1.59036 0.0694143 +256800 41.6731 4.38325e-31 +256900 0.52108 0.417255 +257000 0.382475 0.526469 +257100 105.094 2.75915e-77 +257200 17.1709 3.09941e-13 +257300 60.41 9.824e-45 +257400 89.5225 6.08505e-66 +257500 7.74957 2.26236e-06 +257600 14.0262 6.05573e-11 +257700 41.4444 6.43313e-31 +257800 34.5412 6.87559e-26 +257900 19.6982 4.46898e-15 +258000 4.79553 0.000321019 +258100 26.1175 9.41499e-20 +258200 -1.27087 8.42969 +258300 2.72586 0.0103338 +258400 84.6 2.34559e-62 +258500 3.29259 0.0039939 +258600 -0.832637 4.04169 +258700 10.4333 2.50905e-08 +258800 24.0437 3.05173e-18 +258900 14.1781 4.69329e-11 +259000 396.82 8.36942e-290 +259100 -1.23472 7.9336 +259200 7.16172 6.06458e-06 +259300 43.176 3.5237e-32 +259400 4.78792 0.000325146 +259500 24.5178 1.37774e-18 +259600 28.2181 2.77709e-21 +259700 -5.59348 11878.4 +259800 35.2865 1.96931e-26 +259900 49.6342 6.95514e-37 +260000 -3.82748 614.129 +260100 -1.8627 22.748 +260200 6.01283 4.16632e-05 +260300 172.435 2.42153e-126 +260400 -1.4548 11.4763 +260500 80.7522 1.49039e-59 +260600 8.07791 1.30429e-06 +260700 29.9056 1.63779e-22 +260800 -1.39795 10.4324 +260900 -1.29552 8.78546 +261000 3.65188 0.00218607 +261100 7.06952 7.07891e-06 +261200 -1.52266 12.8598 +261300 -4.31161 1383.36 +261400 12.6157 6.4513e-10 +261500 -1.64351 15.7498 +261600 -5.67556 13631.9 +261700 -2.6072 79.3049 +261800 72.099 2.99937e-53 +261900 11.3998 4.95963e-09 +262000 1.62715 0.06526 +262100 16.2918 1.3541e-12 +262200 9.95407 5.60553e-08 +262300 52.9357 2.73644e-39 +262400 -2.86957 123.15 +262500 0.32785 0.576987 +262600 27.8749 4.93819e-21 +262700 13.8609 7.99009e-11 +262800 7.89283 1.77911e-06 +262900 2.45642 0.0162382 +263000 19.1141 1.19039e-14 +263100 18.5683 2.97354e-14 +263200 4.43631 0.000586431 +263300 32.521 2.03707e-24 +263400 89.6199 5.1685e-66 +263500 116.288 1.93225e-85 +263600 32.9471 9.96665e-25 +263700 61.0345 3.44602e-45 +263800 1.90614 0.0408703 +263900 22.2569 6.11274e-17 +264000 5.98496 4.36567e-05 +264100 8.24052 9.92913e-07 +264200 51.3153 4.14567e-38 +264300 118.081 9.54663e-87 +264400 10.3948 2.67633e-08 +264500 13.3674 1.82845e-10 +264600 6.51632 1.79048e-05 +264700 -3.85216 640.081 +264800 31.595 9.62803e-24 +264900 9.417 1.37995e-07 +265000 22.1541 7.26312e-17 +265100 41.5712 5.2007e-31 +265200 5.67506 7.3419e-05 +265300 7.1665 6.01612e-06 +265400 1.82652 0.0467096 +265500 158.163 6.03699e-116 +265600 57.946 6.12747e-43 +265700 43.732 1.38646e-32 +265800 9.95636 5.58412e-08 +265900 11.9484 1.97598e-09 +266000 179.275 2.51916e-131 +266100 64.5936 8.80181e-48 +266200 -5.11595 5331.97 +266300 -1.62565 15.2847 +266400 22.5507 3.73371e-17 +266500 36.0862 5.14964e-27 +266600 23.2083 1.23918e-17 +266700 24.3923 1.70059e-18 +266800 123.491 1.09413e-90 +266900 73.2587 4.28768e-54 +267000 18.46 3.56629e-14 +267100 3.67982 0.00208598 +267200 3.90553 0.00142852 +267300 0.158562 0.766461 +267400 16.5466 8.83267e-13 +267500 0.129594 0.804623 +267600 0.982463 0.192438 +267700 77.3979 4.13852e-57 +267800 16.0731 1.95442e-12 +267900 -0.967827 5.07045 +268000 -4.91873 3830.15 +268100 -1.18478 7.29618 +268200 -4.01398 839.688 +268300 -5.32384 7556.76 +268400 -3.7168 510.072 +268500 -6.12807 29120.5 +268600 -6.93627 112969 +268700 5.80636 5.89062e-05 +268800 12.9778 3.51458e-10 +268900 0.0253543 0.958362 +269000 0.219057 0.692502 +269100 0.780764 0.269914 +269200 -1.87836 23.3538 +269300 -2.50276 66.5617 +269400 1.71845 0.0559934 +269500 2.44995 0.0164152 +269600 -6.43908 49064.4 +269700 7.92283 1.6918e-06 +269800 11.4571 4.50483e-09 +269900 -5.24849 6659.49 +270000 40.683 2.30702e-30 +270100 24.4657 1.50369e-18 +270200 -3.4157 307.81 +270300 0.060103 0.904099 +270400 8.38388 7.80694e-07 +270500 -2.42932 58.8468 +270600 77.9462 1.64986e-57 +270700 8.22482 1.01941e-06 +270800 15.7543 3.33614e-12 +270900 -0.168374 1.32635 +271000 7.79149 2.10874e-06 +271100 12.2084 1.27755e-09 +271200 53.235 1.6564e-39 +271300 5.72766 6.72193e-05 +271400 3.86049 0.00154062 +271500 1.91479 0.0402817 +271600 8.61991 5.25454e-07 +271700 325.657 5.81055e-238 +271800 51.1457 5.5103e-38 +271900 3.2735 0.00412386 +272000 1.13833 0.148166 +272100 0.281964 0.623152 +272200 1.79612 0.0491537 +272300 -5.76069 15724.4 +272400 1.08981 0.160727 +272500 19.6472 4.86798e-15 +272600 12.8683 4.22359e-10 +272700 40.1333 5.80126e-30 +272800 67.2736 9.82331e-50 +272900 14.0762 5.56828e-11 +273000 -4.20662 1159.99 +273100 -3.23856 228.686 +273200 7.46088 3.67172e-06 +273300 10.1769 3.85713e-08 +273400 7.49915 3.44341e-06 +273500 10.0689 4.62324e-08 +273600 18.1388 6.11151e-14 +273700 16.9443 4.53279e-13 +273800 -0.181346 1.35553 +273900 8.34457 8.33895e-07 +274000 13.2127 2.37e-10 +274100 55.0286 8.17612e-41 +274200 12.5125 7.67093e-10 +274300 67.18 1.14933e-49 +274400 1.64913 0.0628978 +274500 0.553772 0.39499 +274600 0.984888 0.191657 +274700 71.1505 1.47232e-52 +274800 4.83882 0.000298537 +274900 0.6735 0.323122 +275000 5.01029 0.000223915 +275100 23.8176 4.45946e-18 +275200 7.74097 2.29524e-06 +275300 2.98702 0.00666808 +275400 9.88042 6.34268e-08 +275500 135.888 1.01845e-99 +275600 -2.86591 122.397 +275700 -4.81143 3199.27 +275800 -7.68981 399858 +275900 -3.86619 655.33 +276000 27.3353 1.22095e-20 +276100 6.41823 2.11066e-05 +276200 -3.1374 192.995 +276300 23.5637 6.82681e-18 +276400 74.4047 6.27145e-55 +276500 2.66084 0.0115245 +276600 -2.49952 66.2003 +276700 -2.44685 60.6022 +276800 -5.15169 5661.42 +276900 0.332911 0.57211 +277000 0.0425588 0.931101 +277100 29.7286 2.20385e-22 +277200 10.7709 1.42416e-08 +277300 -4.16834 1087.86 +277400 4.77321 0.00033327 +277500 4.41255 0.000610277 +277600 10.0367 4.88017e-08 +277700 0.135584 0.796579 +277800 31.5988 9.56701e-24 +277900 11.6624 3.19224e-09 +278000 -3.97203 782.64 +278100 1.01712 0.18157 +278200 79.87 6.54663e-59 +278300 8.04531 1.37759e-06 +278400 98.3662 2.19698e-72 +278500 -5.64076 12858.8 +278600 0.432249 0.484299 +278700 39.6602 1.28277e-29 +278800 29.5324 3.063e-22 +278900 29.2219 5.15579e-22 +279000 -0.98565 5.22433 +279100 153.253 2.27772e-112 +279200 5.63135 7.90043e-05 +279300 105.631 1.12082e-77 +279400 11.5569 3.81082e-09 +279500 31.6514 8.75971e-24 +279600 56.2543 1.04619e-41 +279700 4.95216 0.000246849 +279800 11.6703 3.15059e-09 +279900 7.80724 2.05377e-06 +280000 -0.488634 2.26967 +280100 46.3529 1.70869e-34 +280200 8.15264 1.15062e-06 +280300 5.1873 0.000166392 +280400 -1.36498 9.87112 +280500 -2.11039 34.4653 +280600 8.46807 6.77868e-07 +280700 36.7006 1.8374e-27 +280800 38.558 8.14958e-29 +280900 46.4822 1.37551e-34 +281000 4.06557 0.00109218 +281100 10.6533 1.7348e-08 +281200 0.224574 0.686122 +281300 25.181 4.52952e-19 +281400 28.1422 3.15397e-21 +281500 15.3789 6.26159e-12 +281600 40.4644 3.32933e-30 +281700 5.7227 6.77808e-05 +281800 39.8673 9.06334e-30 +281900 -4.1444 1045.03 +282000 0.842083 0.243532 +282100 6.09371 3.63771e-05 +282200 25.3681 3.30947e-19 +282300 4.71299 0.00036869 +282400 8.35411 8.20657e-07 +282500 6.55353 1.68214e-05 +282600 5.94135 4.69703e-05 +282700 -3.22047 221.849 +282800 -2.9646 144.431 +282900 -3.66279 465.893 +283000 -0.487983 2.26719 +283100 5.93109 4.77855e-05 +283200 1.38553 0.0978736 +283300 15.1388 9.36698e-12 +283400 -2.97285 146.445 +283500 1.43071 0.0907296 +283600 45.9001 3.65202e-34 +283700 29.9945 1.41084e-22 +283800 13.2538 2.21209e-10 +283900 -5.22979 6453.82 +284000 -0.267893 1.56731 +284100 15.766 3.27112e-12 +284200 1.67573 0.0601527 +284300 67.0944 1.32673e-49 +284400 22.061 8.49019e-17 +284500 -4.38547 1565.84 +284600 14.3728 3.38565e-11 +284700 -2.26134 44.3967 +284800 7.58284 2.9924e-06 +284900 48.1057 9.03142e-36 +285000 17.2216 2.84683e-13 +285100 29.0975 6.35286e-22 +285200 22.0399 8.79585e-17 +285300 -1.88031 23.4301 +285400 8.1259 1.2034e-06 +285500 24.3144 1.93794e-18 +285600 5.70884 6.93749e-05 +285700 18.8309 1.91412e-14 +285800 -0.171669 1.3337 +285900 1.0764 0.164385 +286000 38.0564 1.89042e-28 +286100 59.3121 6.19597e-44 +286200 54.7672 1.26758e-40 +286300 49.1714 1.51165e-36 +286400 10.9988 9.71723e-09 +286500 2.25191 0.0228834 +286600 63.3333 7.28996e-47 +286700 11.2717 6.14802e-09 +286800 112.359 1.40603e-82 +286900 49.5476 8.04153e-37 +287000 33.5072 3.89538e-25 +287100 343.835 3.32523e-251 +287200 27.6673 6.99512e-21 +287300 6.35225 2.35769e-05 +287400 -1.23414 7.92597 +287500 15.4428 5.62513e-12 +287600 26.2962 6.97711e-20 +287700 20.7051 8.25385e-16 +287800 7.25801 5.16006e-06 +287900 -2.53272 69.9917 +288000 0.050219 0.919213 +288100 -1.40066 10.4799 +288200 0.482687 0.44501 +288300 -3.99351 811.351 +288400 -4.32161 1406.76 +288500 -1.26673 8.37123 +288600 -1.37669 10.067 +288700 1.77061 0.0513027 +288800 10.0855 4.49681e-08 +288900 1.54439 0.0749782 +289000 9.90967 6.03896e-08 +289100 12.6322 6.27596e-10 +289200 47.3642 3.13278e-35 +289300 -0.696159 3.2147 +289400 13.3221 1.9726e-10 +289500 19.7449 4.13222e-15 +289600 12.3897 9.42577e-10 +289700 15.02 1.14324e-11 +289800 4.95682 0.000244928 +289900 40.6926 2.2704e-30 +290000 9.4463 1.31377e-07 +290100 3.17612 0.00485568 +290200 -3.39204 295.834 +290300 -2.08489 33.0223 +290400 7.74493 2.28004e-06 +290500 46.0866 2.67064e-34 +290600 -1.65482 16.0513 +290700 2.63856 0.0119634 +290800 3.40674 0.00329796 +290900 4.31715 0.000716182 +291000 -4.82986 3299.71 +291100 -1.29671 8.80307 +291200 -5.31006 7384.09 +291300 -4.33267 1433.11 +291400 0.138098 0.793227 +291500 -1.3223 9.18907 +291600 -4.73498 2814.22 +291700 3.27332 0.00412511 +291800 -4.52286 1971.65 +291900 5.73895 6.59584e-05 +292000 9.23166 1.88316e-07 +292100 5.38037 0.000120362 +292200 0.314103 0.590447 +292300 3.7572 0.00183206 +292400 -3.64392 451.373 +292500 -5.94973 21591.6 +292600 32.8256 1.22195e-24 +292700 1.66712 0.0610285 +292800 36.2107 4.17929e-27 +292900 -1.42311 10.8821 +293000 8.74464 4.26258e-07 +293100 17.8498 9.92428e-14 +293200 4.73541 0.000355085 +293300 4.78458 0.000326973 +293400 -1.4749 11.8698 +293500 21.2779 3.15802e-16 +293600 42.5171 1.06409e-31 +293700 13.546 1.35504e-10 +293800 23.4372 8.44031e-18 +293900 34.3171 1.00129e-25 +294000 5.62138 8.03364e-05 +294100 1.64266 0.0635839 +294200 -2.32034 49.0153 +294300 9.39855 1.42332e-07 +294400 3.01469 0.0063657 +294500 13.9563 6.80886e-11 +294600 19.5577 5.65653e-15 +294700 9.09869 2.35371e-07 +294800 21.9574 1.01022e-16 +294900 32.6661 1.59694e-24 +295000 2.83122 0.00865967 +295100 869.836 0 +295200 18.9122 1.67027e-14 +295300 196.1 1.39386e-143 +295400 21.3118 2.98317e-16 +295500 2.43181 0.0169226 +295600 -5.76857 15933.4 +295700 8.94428 3.04955e-07 +295800 -4.38222 1557.31 +295900 -2.89514 128.547 +296000 10.3514 2.87858e-08 +296100 -5.3637 8079.25 +296200 -2.057 31.513 +296300 22.2898 5.78432e-17 +296400 54.4924 2.00985e-40 +296500 -1.34161 9.49169 +296600 13.7855 9.06687e-11 +296700 32.9783 9.45948e-25 +296800 31.1183 2.14212e-23 +296900 28.761 1.11708e-21 +297000 6.82754 1.06231e-05 +297100 36.5847 2.2316e-27 +297200 13.9423 6.97058e-11 +297300 61.2243 2.50669e-45 +297400 5.0546 0.000207875 +297500 13.4822 1.50823e-10 +297600 18.4559 3.59094e-14 +297700 -3.61973 433.428 +297800 -1.02337 5.56558 +297900 49.7084 6.14063e-37 +298000 16.0885 1.90447e-12 +298100 5.96173 4.53918e-05 +298200 -2.45378 61.3115 +298300 -5.93697 21134.1 +298400 -5.48868 9963.58 +298500 -1.27588 8.50083 +298600 2.53577 0.0142146 +298700 7.42905 3.87309e-06 +298800 7.0491 7.32564e-06 +298900 25.7323 1.79648e-19 +299000 2.21141 0.0244921 +299100 22.4472 4.44192e-17 +299200 16.8651 5.17666e-13 +299300 -2.96705 145.026 +299400 7.56157 3.10113e-06 +299500 16.3008 1.33385e-12 +299600 5.7305 6.68993e-05 +299700 -5.26388 6833.67 +299800 3.63643 0.00224346 +299900 -0.397252 1.94711 +300000 10.2845 3.22062e-08 +300100 6.39186 2.20612e-05 +300200 8.76465 4.12186e-07 +300300 10.9552 1.04539e-08 +300400 -1.34767 9.58865 +300500 44.7049 2.7116e-33 +300600 28.7979 1.05008e-21 +300700 15.196 8.51017e-12 +300800 1.64964 0.0628435 +300900 67.7197 4.64818e-50 +301000 3.18314 0.00479878 +301100 63.677 4.09544e-47 +301200 45.8102 4.24651e-34 +301300 38.183 1.52861e-28 +301400 2.80907 0.00898743 +301500 3.39523 0.00336225 +301600 -5.39468 8510.18 +301700 4.34032 0.000688879 +301800 -4.6759 2548.71 +301900 26.8502 2.75441e-20 +302000 4.15913 0.000933557 +302100 350.559 4.20109e-256 +302200 3.12705 0.0052722 +302300 0.174628 0.746081 +302400 -5.7411 15216 +302500 -0.286441 1.61684 +302600 21.9643 9.98481e-17 +302700 327.527 2.52055e-239 +302800 19.5903 5.355e-15 +302900 13.4997 1.46455e-10 +303000 10.3259 3.00423e-08 +303100 -0.099593 1.18182 +303200 8.16052 1.1355e-06 +303300 1.93826 0.0387262 +303400 18.2695 4.90894e-14 +303500 27.516 9.01667e-21 +303600 7.10244 6.69865e-06 +303700 5.94215 4.69072e-05 +303800 20.2238 1.85047e-15 +303900 1.38545 0.0978861 +304000 30.0315 1.32588e-22 +304100 88.0404 7.31086e-65 +304200 64.3913 1.23578e-47 +304300 57.6716 9.70858e-43 +304400 -1.79342 20.2525 +304500 3.52476 0.00270562 +304600 18.9139 1.66542e-14 +304700 21.7903 1.33688e-16 +304800 0.944765 0.205 +304900 15.9491 2.40626e-12 +305000 1.55997 0.0730442 +305100 7.13501 6.34245e-06 +305200 19.9615 2.87326e-15 +305300 41.8932 3.03015e-31 +305400 174.002 1.74662e-127 +305500 82.0226 1.7694e-60 +305600 16.962 4.39968e-13 +305700 29.6081 2.69752e-22 +305800 6.09492 3.63036e-05 +305900 12.9512 3.6753e-10 +306000 -3.98214 796.021 +306100 -1.05328 5.85192 +306200 34.6512 5.71709e-26 +306300 36.9103 1.29249e-27 +306400 148.386 7.99638e-109 +306500 -1.94613 26.165 +306600 16.9841 4.24011e-13 +306700 8.15449 1.14705e-06 +306800 -4.12854 1017.6 +306900 11.9127 2.09786e-09 +307000 3.67542 0.00210144 +307100 22.8568 2.23443e-17 +307200 -3.1533 198.211 +307300 4.56839 0.000469896 +307400 2.01796 0.0338803 +307500 44.0377 8.30267e-33 +307600 5.25776 0.000147845 +307700 99.6699 2.4666e-73 +307800 -0.297188 1.64625 +307900 -0.974114 5.1242 +308000 21.9864 9.62241e-17 +308100 3.12631 0.00527878 +308200 -1.79243 20.2188 +308300 -4.45673 1764.65 +308400 -5.65046 13069.9 +308500 1.09489 0.159365 +308600 -0.447846 2.11958 +308700 36.347 3.3249e-27 +308800 0.950045 0.203192 +308900 15.7795 3.19818e-12 +309000 9.13944 2.19819e-07 +309100 9.43835 1.33142e-07 +309200 19.5939 5.32323e-15 +309300 3.09201 0.00559139 +309400 6.59152 1.57829e-05 +309500 10.4772 2.33108e-08 +309600 -3.24543 231.335 +309700 0.0796994 0.874863 +309800 203.537 5.32758e-149 +309900 -2.89793 129.151 +310000 20.0705 2.39318e-15 +310100 46.7895 8.21534e-35 +310200 19.5277 5.94853e-15 +310300 0.0561526 0.91011 +310400 7.10281 6.6945e-06 +310500 2.56581 0.013516 +310600 6.43609 2.0484e-05 +310700 28.6561 1.33189e-21 +310800 2.73815 0.0101228 +310900 27.1367 1.70349e-20 +311000 5.52221 9.48768e-05 +311100 11.9838 1.86193e-09 +311200 -1.91087 24.6625 +311300 -0.0284313 1.04885 +311400 13.4785 1.51738e-10 +311500 22.3555 5.18076e-17 +311600 -0.668128 3.06705 +311700 3.34409 0.0036634 +311800 34.0494 1.56883e-25 +311900 10.339 2.93891e-08 +312000 5.6662 7.45188e-05 +312100 -1.08169 6.13749 +312200 29.0591 6.77527e-22 +312300 43.7033 1.45497e-32 +312400 15.2765 7.43599e-12 +312500 -5.56063 11241.6 +312600 0.535987 0.406951 +312700 52.7339 3.83904e-39 +312800 18.0575 7.00497e-14 +312900 19.2537 9.41846e-15 +313000 64.8827 5.42032e-48 +313100 33.6896 2.8686e-25 +313200 21.5841 1.88938e-16 +313300 32.9753 9.50599e-25 +313400 9.71353 8.3917e-08 +313500 18.5591 3.01984e-14 +313600 -3.90652 701.189 +313700 8.51277 6.28907e-07 +313800 16.1019 1.86214e-12 +313900 11.8011 2.52975e-09 +314000 16.5358 8.99363e-13 +314100 76.8458 1.04485e-56 +314200 12.3914 9.39831e-10 +314300 45.2329 1.11822e-33 +314400 78.2714 9.56128e-58 +314500 95.5647 2.41329e-70 +314600 -3.4026 301.121 +314700 96.7814 3.13528e-71 +314800 8.98497 2.84834e-07 +314900 35.7328 9.31556e-27 +315000 25.3859 3.21193e-19 +315100 19.5867 5.38785e-15 +315200 20.5115 1.14216e-15 +315300 -0.403531 1.96773 +315400 -4.82666 3282.05 +315500 50.4531 1.7609e-37 +315600 35.83 7.91397e-27 +315700 8.6821 4.73402e-07 +315800 18.2796 4.82589e-14 +315900 83.8462 8.30533e-62 +316000 2.53022 0.0143474 +316100 11.77 2.66541e-09 +316200 -5.88949 19516.5 +316300 7.09935 6.73347e-06 +316400 1.77899 0.0505863 +316500 -4.79714 3123.5 +316600 22.2314 6.37892e-17 +316700 71.8957 4.21835e-53 +316800 -1.82167 21.2351 +316900 8.37109 7.97615e-07 +317000 -5.66718 13441.6 +317100 6.55731 1.6715e-05 +317200 -2.21729 41.2344 +317300 26.8541 2.73648e-20 +317400 18.2239 5.29842e-14 +317500 10.3117 3.07662e-08 +317600 96.7305 3.41479e-71 +317700 4.83631 0.000299795 +317800 23.9666 3.47307e-18 +317900 -0.481308 2.24195 +318000 3.49216 0.00285768 +318100 11.9472 1.97989e-09 +318200 17.2765 2.59608e-13 +318300 6.57191 1.63106e-05 +318400 30.043 1.30072e-22 +318500 4.40121 0.000622001 +318600 14.8532 1.51255e-11 +318700 24.8805 7.49764e-19 +318800 1.67603 0.0601223 +318900 -3.87185 661.575 +319000 3.22338 0.0044856 +319100 84.8395 1.56946e-62 +319200 12.6501 6.09026e-10 +319300 18.5751 2.94013e-14 +319400 7.2044 5.64561e-06 +319500 12.1828 1.33362e-09 +319600 23.5813 6.62873e-18 +319700 99.7787 2.05493e-73 +319800 -4.8616 3480.16 +319900 15.8044 3.06716e-12 +320000 0.996143 0.188073 +320100 18.4559 3.59087e-14 +320200 8.53789 6.02949e-07 +320300 27.9716 4.19886e-21 +320400 48.3353 6.1452e-36 +320500 50.8103 9.6726e-38 +320600 118.043 1.0171e-86 +320700 1.12612 0.15123 +320800 4.48671 0.000538898 +320900 4.85485 0.000290614 +321000 0.754066 0.282277 +321100 2.44695 0.0164982 +321200 8.21735 1.03226e-06 +321300 -0.753218 3.53759 +321400 14.4074 3.19491e-11 +321500 21.7186 1.50779e-16 +321600 -0.134643 1.25339 +321700 0.96378 0.198565 +321800 22.4503 4.41881e-17 +321900 9.2709 1.7632e-07 +322000 54.659 1.5197e-40 +322100 6.91746 9.13561e-06 +322200 -2.50581 66.9026 +322300 4.92708 0.000257453 +322400 -1.11805 6.52352 +322500 4.67767 0.000391191 +322600 2.52818 0.0143965 +322700 -6.29657 38632 +322800 1.91818 0.0400533 +322900 7.36289 4.32767e-06 +323000 59.0971 8.88548e-44 +323100 0.926719 0.2113 +323200 1.41326 0.0934255 +323300 109.638 1.35083e-80 +323400 46.0656 2.76678e-34 +323500 20.0399 2.51906e-15 +323600 -0.215367 1.43513 +323700 -1.16631 7.07353 +323800 -0.0756715 1.13534 +323900 4.4652 0.000558697 +324000 19.3767 7.66292e-15 +324100 383.873 2.26339e-280 +324200 32.9537 9.85699e-25 +324300 47.349 3.21364e-35 +324400 6.23054 2.89169e-05 +324500 18.119 6.31813e-14 +324600 -0.136114 1.25648 +324700 0.851416 0.239749 +324800 28.6691 1.30332e-21 +324900 3.27479 0.00411498 +325000 -1.99664 28.4787 +325100 4.27454 0.000769243 +325200 35.3746 1.69894e-26 +325300 120.812 9.77779e-89 +325400 8.13742 1.18037e-06 +325500 7.55627 3.12878e-06 +325600 14.2305 4.29844e-11 +325700 8.07333 1.31434e-06 +325800 44.5296 3.63815e-33 +325900 35.0951 2.71487e-26 +326000 69.466 2.48384e-51 +326100 59.1365 8.31742e-44 +326200 0.12826 0.806427 +326300 38.9305 4.36245e-29 +326400 26.746 3.28052e-20 +326500 12.4466 8.56755e-10 +326600 15.3132 6.99106e-12 +326700 -1.76515 19.3146 +326800 -3.57684 403.337 +326900 3.96522 0.00129241 +327000 13.3481 1.8886e-10 +327100 17.5479 1.6467e-13 +327200 -3.57374 401.251 +327300 0.934443 0.20858 +327400 3.90859 0.00142119 +327500 18.9937 1.45687e-14 +327600 31.6168 9.28207e-24 +327700 0.524692 0.414735 +327800 48.5691 4.15117e-36 +327900 14.2542 4.13057e-11 +328000 6.10836 3.54944e-05 +328100 18.5608 3.0112e-14 +328200 2.21866 0.0241958 +328300 2.87233 0.00808262 +328400 12.6153 6.45547e-10 +328500 150.054 4.875e-110 +328600 133.015 1.26048e-97 +328700 12.6756 5.83527e-10 +328800 1.44257 0.0889429 +328900 -1.1355 6.71733 +329000 -2.78964 107.698 +329100 -1.74155 18.565 +329200 -5.3283 7613.48 +329300 7.69419 2.4826e-06 +329400 32.2541 3.18721e-24 +329500 16.3628 1.20213e-12 +329600 21.123 4.09458e-16 +329700 -2.2671 44.8279 +329800 0.109017 0.83288 +329900 16.9799 4.26974e-13 +330000 0.0471402 0.923973 +330100 5.2793 0.000142599 +330200 5.01785 0.000221095 +330300 27.2125 1.50006e-20 +330400 39.6924 1.21545e-29 +330500 27.7999 5.60024e-21 +330600 104.339 9.79247e-77 +330700 -1.8016 20.5322 +330800 11.4492 4.56502e-09 +330900 18.6909 2.42108e-14 +331000 87.082 3.64859e-64 +331100 33.7907 2.42093e-25 +331200 17.5314 1.69292e-13 +331300 12.6402 6.19158e-10 +331400 68.1598 2.22161e-50 +331500 62.1615 5.20412e-46 +331600 40.199 5.19582e-30 +331700 71.4124 9.48888e-53 +331800 61.0868 3.15666e-45 +331900 17.4086 2.08021e-13 +332000 330.301 2.40494e-241 +332100 6.00309 4.23494e-05 +332200 6.20331 3.0268e-05 +332300 43.0823 4.12339e-32 +332400 24.6256 1.14978e-18 +332500 7.1871 5.81179e-06 +332600 -3.14206 194.51 +332700 30.7273 4.12721e-23 +332800 14.7004 1.95442e-11 +332900 4.88236 0.000277511 +333000 3.3649 0.0035377 +333100 -1.75501 18.9889 +333200 4.07027 0.00108362 +333300 9.84812 6.69585e-08 +333400 -0.233144 1.47857 +333500 -1.8879 23.7304 +333600 -2.96406 144.301 +333700 18.5056 3.30319e-14 +333800 -0.763768 3.60075 +333900 11.1784 7.18983e-09 +334000 12.0014 1.80783e-09 +334100 10.665 1.70101e-08 +334200 33.3115 5.40908e-25 +334300 -0.527887 2.42414 +334400 109.852 9.43136e-81 +334500 5.19671 0.000163789 +334600 0.262517 0.643814 +334700 0.691237 0.31365 +334800 6.60723 1.53722e-05 +334900 237.972 4.38075e-174 +335000 15.2323 8.00811e-12 +335100 24.4481 1.54861e-18 +335200 5.9283 4.80097e-05 +335300 9.76101 7.74924e-08 +335400 6.14466 3.33976e-05 +335500 23.8516 4.21177e-18 +335600 8.22882 1.0126e-06 +335700 411.932 8.20872e-301 +335800 233.161 1.40046e-170 +335900 -3.64354 451.091 +336000 18.6135 2.7567e-14 +336100 46.4401 1.47608e-34 +336200 38.7053 6.36501e-29 +336300 77.4756 3.63314e-57 +336400 11.3465 5.42297e-09 +336500 16.4141 1.10299e-12 +336600 5.45379 0.000106415 +336700 13.7692 9.31843e-11 +336800 53.084 2.13375e-39 +336900 22.9094 2.04589e-17 +337000 -3.5857 409.377 +337100 3.66599 0.00213494 +337200 -1.54763 13.4099 +337300 29.9271 1.57969e-22 +337400 5.97395 4.44705e-05 +337500 0.503534 0.429718 +337600 12.3924 9.38259e-10 +337700 121.369 3.84054e-89 +337800 105.487 1.42622e-77 +337900 73.5132 2.79764e-54 +338000 36.5968 2.18689e-27 +338100 29.9423 1.53991e-22 +338200 27.7977 5.62152e-21 +338300 12.8417 4.41614e-10 +338400 24.6892 1.03357e-18 +338500 49.4183 9.99012e-37 +338600 6.2023 3.03197e-05 +338700 20.4373 1.29349e-15 +338800 11.5613 3.7828e-09 +338900 90.0561 2.48651e-66 +339000 2.77103 0.00957958 +339100 73.75 1.88062e-54 +339200 10.3212 3.02812e-08 +339300 26.6591 3.79584e-20 +339400 37.4159 5.53514e-28 +339500 10.7081 1.58243e-08 +339600 5.22122 0.000157189 +339700 2.15408 0.026964 +339800 183.14 3.84905e-134 +339900 -1.75416 18.9617 +340000 6.68124 1.35777e-05 +340100 33.9627 1.81444e-25 +340200 1.51031 0.079389 +340300 14.2353 4.2638e-11 +340400 -1.64631 15.8238 +340500 12.8846 4.10953e-10 +340600 -4.84558 3387.88 +340700 -4.39278 1585.14 +340800 7.95813 1.59452e-06 +340900 3.99724 0.00122482 +341000 9.47568 1.2506e-07 +341100 11.4447 4.59997e-09 +341200 -0.920662 4.68476 +341300 -0.32077 1.71268 +341400 23.4304 8.53792e-18 +341500 24.2216 2.26457e-18 +341600 3.6988 0.00202062 +341700 12.9976 3.39989e-10 +341800 12.5745 6.91306e-10 +341900 10.0362 4.88387e-08 +342000 10.1952 3.74072e-08 +342100 51.8302 1.74807e-38 +342200 12.4323 8.77497e-10 +342300 4.88572 0.000275949 +342400 3.62663 0.00228066 +342500 -0.626957 2.86238 +342600 -2.42997 58.9107 +342700 -2.81239 111.888 +342800 112.525 1.06523e-82 +342900 38.8514 4.98168e-29 +343000 20.8919 6.03349e-16 +343100 4.65556 0.000405973 +343200 38.1341 1.65915e-28 +343300 -4.47784 1828.26 +343400 82.0214 1.77296e-60 +343500 -3.60075 419.843 +343600 14.3114 3.75303e-11 +343700 14.7155 1.90531e-11 +343800 33.2074 6.44095e-25 +343900 -2.96104 143.571 +344000 421.151 1.57799e-307 +344100 12.0078 1.78861e-09 +344200 3.84212 0.00158882 +344300 -2.03854 30.5522 +344400 -5.00381 4417.7 +344500 91.987 9.74942e-68 +344600 0.82572 0.250309 +344700 39.8875 8.76163e-30 +344800 8.33103 8.53061e-07 +344900 4.17585 0.000907736 +345000 7.81433 2.02947e-06 +345100 6.79054 1.13031e-05 +345200 5.15787 0.000174812 +345300 12.7642 5.02897e-10 +345400 -3.08929 178.031 +345500 -1.74132 18.5577 +345600 24.2383 2.202e-18 +345700 100.101 1.19745e-73 +345800 149.826 7.15196e-110 +345900 4.67916 0.000390216 +346000 14.8358 1.5573e-11 +346100 71.5201 7.92046e-53 +346200 34.2909 1.0462e-25 +346300 -2.72206 96.1566 +346400 -1.90935 24.5999 +346500 -1.7385 18.47 +346600 13.415 1.68813e-10 +346700 8.45612 6.91591e-07 +346800 102.623 1.7423e-75 +346900 2.56095 0.0136267 +347000 8.1969 1.06828e-06 +347100 43.7062 1.44781e-32 +347200 0.362901 0.544042 +347300 -4.72702 2776.88 +347400 -0.495041 2.29419 +347500 -1.24145 8.0238 +347600 -2.68412 90.228 +347700 0.0680376 0.892146 +347800 4.44366 0.000579245 +347900 33.0468 8.43215e-25 +348000 -1.30022 8.855 +348100 12.0876 1.56447e-09 +348200 10.2775 3.25859e-08 +348300 7.40067 4.06192e-06 +348400 -2.03394 30.3172 +348500 -5.79806 16741.6 +348600 -4.15145 1057.47 +348700 -1.08369 6.15811 +348800 88.9843 1.50096e-65 +348900 35.6875 1.00518e-26 +349000 4.33426 0.000695918 +349100 10.4944 2.2646e-08 +349200 66.0304 7.90515e-49 +349300 20.4206 1.33026e-15 +349400 10.0267 4.96243e-08 +349500 9.83395 6.85685e-08 +349600 6.79138 1.12873e-05 +349700 11.167 7.32841e-09 +349800 -1.81155 20.8778 +349900 0.183863 0.734614 +350000 1.7266 0.0552328 +350100 49.7081 6.14396e-37 +350200 24.7178 9.85015e-19 +350300 17.6181 1.46393e-13 +350400 -6.37689 44203.9 +350500 5.73228 6.66997e-05 +350600 -6.51179 55429 +350700 -0.352148 1.80524 +350800 2.26077 0.0225459 +350900 50.3478 2.10094e-37 +351000 28.6242 1.40526e-21 +351100 29.0598 6.76757e-22 +351200 2.92054 0.00745472 +351300 12.1119 1.50204e-09 +351400 15.017 1.14915e-11 +351500 45.9409 3.41013e-34 +351600 11.3044 5.81962e-09 +351700 31.4074 1.31882e-23 +351800 1.35103 0.103704 +351900 5.70237 7.0132e-05 +352000 314.518 7.55921e-230 +352100 96.4058 5.88752e-71 +352200 4.08997 0.00104839 +352300 34.1159 1.40329e-25 +352400 -2.6214 81.2175 +352500 -7.14151 159396 +352600 42.2337 1.71171e-31 +352700 -3.77433 561.746 +352800 -3.05021 166.735 +352900 0.820617 0.252461 +353000 4.31932 0.000713583 +353100 41.0021 1.35096e-30 +353200 133.089 1.11372e-97 +353300 13.6852 1.07284e-10 +353400 9.65671 9.2308e-08 +353500 88.5181 3.28082e-65 +353600 20.579 1.01983e-15 +353700 25.8035 1.59418e-19 +353800 44.3498 4.91909e-33 +353900 23.2764 1.10531e-17 +354000 15.6787 3.78746e-12 +354100 19.4619 6.64228e-15 +354200 327.874 1.41044e-239 +354300 15.943 2.43092e-12 +354400 89.072 1.29557e-65 +354500 -0.12186 1.2268 +354600 17.2361 2.77839e-13 +354700 12.5831 6.81408e-10 +354800 41.121 1.10659e-30 +354900 26.3015 6.91466e-20 +355000 26.9952 2.15993e-20 +355100 17.6974 1.28161e-13 +355200 5.18579 0.000166814 +355300 122.379 7.05826e-90 +355400 71.9771 3.68001e-53 +355500 70.2647 6.50617e-52 +355600 58.9609 1.11659e-43 +355700 29.2008 5.34197e-22 +355800 27.0272 2.04696e-20 +355900 11.0014 9.67524e-09 +356000 -0.851313 4.1703 +356100 13.4051 1.71637e-10 +356200 27.5026 9.22164e-21 +356300 15.1395 9.35697e-12 +356400 30.6868 4.41758e-23 +356500 101.156 2.03845e-74 +356600 41.9987 2.53883e-31 +356700 -3.98791 803.761 +356800 6.22073 2.93965e-05 +356900 4.63275 0.000421807 +357000 518.371 0 +357100 -3.16549 202.305 +357200 26.8982 2.54132e-20 +357300 19.7968 3.78731e-15 +357400 12.7361 5.27138e-10 +357500 71.7461 5.42189e-53 +357600 1.93036 0.0392434 +357700 25.5957 2.25911e-19 +357800 11.8917 2.17307e-09 +357900 7.86116 1.87615e-06 +358000 2.62557 0.0122269 +358100 4.94647 0.000249214 +358200 15.8022 3.07872e-12 +358300 22.5117 3.9862e-17 +358400 3.83581 0.00160573 +358500 1.96644 0.0369387 +358600 5.40129 0.000116211 +358700 -3.35373 277.42 +358800 7.00457 7.89374e-06 +358900 3.6898 0.00205136 +359000 3.32227 0.00379999 +359100 1.84658 0.0451645 +359200 -3.25575 235.377 +359300 29.58 2.8277e-22 +359400 4.42072 0.000601968 +359500 4.11545 0.00100453 +359600 -5.19048 6042.02 +359700 -5.58704 11750.8 +359800 1.25967 0.120879 +359900 -2.53083 69.7697 +360000 16.6464 7.47024e-13 +360100 32.3787 2.58619e-24 +360200 -4.07076 923.601 +360300 0.27357 0.631987 +360400 1.70627 0.0571488 +360500 -5.8934 19644.9 +360600 0.972344 0.195732 +360700 -2.82482 114.245 +360800 1.09365 0.159697 +360900 -2.9013 129.883 +361000 5.98164 4.39009e-05 +361100 17.8242 1.03595e-13 +361200 20.933 5.6318e-16 +361300 7.68078 2.53907e-06 +361400 6.79528 1.12136e-05 +361500 19.3092 8.58079e-15 +361600 -1.38586 10.2229 +361700 -1.47143 11.8009 +361800 -5.37112 8180.41 +361900 17.2769 2.59454e-13 +362000 2.12106 0.0284999 +362100 0.390738 0.519223 +362200 -3.29329 250.674 +362300 -4.49511 1881.99 +362400 -4.96218 4119.76 +362500 -5.75216 15500.8 +362600 3.02981 0.00620628 +362700 23.7542 4.95975e-18 +362800 -1.7551 18.9916 +362900 10.9207 1.10784e-08 +363000 17.2773 2.5927e-13 +363100 -0.199006 1.39628 +363200 -5.49327 10040.6 +363300 8.66645 4.85994e-07 +363400 20.7564 7.5739e-16 +363500 -5.7568 15621.9 +363600 -3.51313 362.458 +363700 0.713479 0.302163 +363800 30.1818 1.03044e-22 +363900 7.14067 6.28258e-06 +364000 7.08002 6.95533e-06 +364100 164.605 1.22392e-120 +364200 -0.518345 2.38565 +364300 -5.39728 8547.38 +364400 10.7569 1.45806e-08 +364500 -6.6864 74290.7 +364600 28.3702 2.15162e-21 +364700 -0.772507 3.65392 +364800 -3.93657 737.443 +364900 7.56012 3.10867e-06 +365000 4.60571 0.000441379 +365100 48.4894 4.7455e-36 +365200 8.18271 1.09402e-06 +365300 0.640787 0.341348 +365400 36.3025 3.58264e-27 +365500 -3.31905 261.745 +365600 1.39627 0.0961251 +365700 3.15997 0.00498897 +365800 68.691 9.11399e-51 +365900 21.0761 4.4296e-16 +366000 -0.167543 1.3245 +366100 30.541 5.64107e-23 +366200 30.5289 5.7569e-23 +366300 0.297766 0.606852 +366400 20.3456 1.50853e-15 +366500 8.87523 3.42405e-07 +366600 15.7854 3.16679e-12 +366700 18.7592 2.15884e-14 +366800 8.0039 1.47668e-06 +366900 -2.04201 30.7306 +367000 27.8861 4.84629e-21 +367100 12.8101 4.65661e-10 +367200 0.910998 0.216947 +367300 4.30571 0.000730056 +367400 16.905 4.84129e-13 +367500 8.5731 5.68371e-07 +367600 10.0255 4.97254e-08 +367700 51.3619 3.83445e-38 +367800 -1.18605 7.31172 +367900 -2.05346 31.3266 +368000 17.5489 1.64394e-13 +368100 46.0858 2.67437e-34 +368200 2.94983 0.00709737 +368300 14.5666 2.44585e-11 +368400 30.0915 1.19902e-22 +368500 58.4741 2.52681e-43 +368600 2.40091 0.0178229 +368700 48.5338 4.40477e-36 +368800 9.9879 5.29633e-08 +368900 20.6616 8.87928e-16 +369000 21.4081 2.5381e-16 +369100 201.927 7.92597e-148 +369200 40.9454 1.48569e-30 +369300 25.4396 2.93554e-19 +369400 30.0677 1.24788e-22 +369500 40.5909 2.69244e-30 +369600 23.3884 9.16067e-18 +369700 20.7077 8.21848e-16 +369800 20.474 1.21614e-15 +369900 47.1398 4.56477e-35 +370000 35.7571 8.94337e-27 +370100 14.5404 2.55599e-11 +370200 24.7373 9.53393e-19 +370300 18.7809 2.08186e-14 +370400 1.18104 0.137921 +370500 6.12854 3.43129e-05 +370600 36.6344 2.05331e-27 +370700 24.3413 1.85239e-18 +370800 -1.82959 21.5193 +370900 23.077 1.54433e-17 +371000 2.37174 0.0187166 +371100 36.5775 2.25864e-27 +371200 2.17019 0.0262452 +371300 -1.66727 16.3899 +371400 23.746 5.02822e-18 +371500 1.27438 0.117933 +371600 41.3524 7.50672e-31 +371700 9.56021 1.08528e-07 +371800 5.48671 0.000100697 +371900 53.9461 5.02534e-40 +372000 37.4302 5.40391e-28 +372100 5.25338 0.000148936 +372200 -1.80962 20.8104 +372300 -2.08051 32.781 +372400 95.7777 1.68841e-70 +372500 13.32 1.97974e-10 +372600 142 3.59116e-104 +372700 7.57267 3.04392e-06 +372800 4.75178 0.000345465 +372900 -0.26619 1.56284 +373000 59.1227 8.51296e-44 +373100 -0.446549 2.11497 +373200 -3.00467 154.473 +373300 -2.26246 44.4802 +373400 -3.9628 770.617 +373500 0.673177 0.323297 +373600 -3.7356 526.41 +373700 -3.35566 278.321 +373800 5.19637 0.00016388 +373900 -5.40982 8729.08 +374000 -1.71165 17.6568 +374100 9.04323 2.58315e-07 +374200 -0.578018 2.6368 +374300 7.27831 4.98732e-06 +374400 0.755119 0.281778 +374500 27.6172 7.60869e-21 +374600 -1.11365 6.47556 +374700 -1.73954 18.5024 +374800 17.0371 3.87945e-13 +374900 20.1278 2.17364e-15 +375000 -2.34721 51.2746 +375100 -3.40044 300.03 +375200 4.18916 0.000887701 +375300 15.1777 8.77568e-12 +375400 26.9488 2.33474e-20 +375500 23.8306 4.3634e-18 +375600 8.6295 5.17065e-07 +375700 1.1358 0.148794 +375800 -2.1237 35.2434 +375900 -5.88823 19475.1 +376000 16.6331 7.63892e-13 +376100 56.244 1.06451e-41 +376200 1.08774 0.161288 +376300 -0.925313 4.72145 +376400 26.9546 2.31201e-20 +376500 25.8538 1.46532e-19 +376600 11.4236 4.76505e-09 +376700 0.801813 0.260551 +376800 -5.15279 5671.84 +376900 2.32053 0.0203952 +377000 -2.07104 32.2643 +377100 -2.99729 152.572 +377200 17.482 1.83925e-13 +377300 1.35607 0.102831 +377400 42.9897 4.81597e-32 +377500 65.7395 1.28781e-48 +377600 -1.88907 23.7769 +377700 1.63562 0.0643393 +377800 5.63804 7.81225e-05 +377900 2.48336 0.0155206 +378000 6.71393 1.28532e-05 +378100 58.8053 1.44969e-43 +378200 0.717882 0.29994 +378300 11.3054 5.81007e-09 +378400 24.0812 2.86551e-18 +378500 45.4717 7.49248e-34 +378600 11.5697 3.72987e-09 +378700 96.8952 2.59065e-71 +378800 43.0846 4.10761e-32 +378900 2.79882 0.00914332 +379000 14.3732 3.38347e-11 +379100 4.18771 0.000889854 +379200 -2.5354 70.3067 +379300 14.023 6.08838e-11 +379400 -3.94525 748.258 +379500 17.9466 8.43703e-14 +379600 22.8789 2.15312e-17 +379700 10.8673 1.21158e-08 +379800 6.82844 1.06069e-05 +379900 44.0944 7.54977e-33 +380000 37.433 5.37854e-28 +380100 6.74021 1.22989e-05 +380200 5.83119 5.65029e-05 +380300 -3.28039 245.308 +380400 10.5386 2.10291e-08 +380500 -1.71901 17.8762 +380600 1.80776 0.0482036 +380700 129.613 3.79308e-95 +380800 4.25533 0.000794438 +380900 16.2344 1.4912e-12 +381000 19.9833 2.77025e-15 +381100 3.32742 0.00376726 +381200 4.46562 0.000558295 +381300 -2.07701 32.589 +381400 -0.446981 2.1165 +381500 23.8453 4.25684e-18 +381600 20.821 6.79609e-16 +381700 63.4883 5.621e-47 +381800 6.02283 4.09699e-05 +381900 4.21878 0.000844672 +382000 34.3306 9.78754e-26 +382100 -3.08364 176.354 +382200 -0.424186 2.0371 +382300 16.124 1.79456e-12 +382400 10.8493 1.24867e-08 +382500 109.703 1.20993e-80 +382600 94.9843 6.38887e-70 +382700 5.65003 7.65668e-05 +382800 33.9989 1.70755e-25 +382900 -2.65439 85.8384 +383000 2.17819 0.0258956 +383100 17.2651 2.64657e-13 +383200 28.6566 1.33088e-21 +383300 34.1503 1.32454e-25 +383400 24.6277 1.14581e-18 +383500 44.1697 6.6536e-33 +383600 101.83 6.58575e-75 +383700 81.0332 9.303e-60 +383800 56.2165 1.11467e-41 +383900 83.4892 1.51154e-61 +384000 -3.20245 215.246 +384100 17.8406 1.00782e-13 +384200 15.8688 2.75333e-12 +384300 7.17493 5.93167e-06 +384400 11.1839 7.12386e-09 +384500 5.24967 0.000149864 +384600 -3.02709 160.393 +384700 -1.96708 27.1012 +384800 31.3055 1.5647e-23 +384900 -0.73996 3.45978 +385000 67.1036 1.30643e-49 +385100 11.5913 3.5971e-09 +385200 20.7358 7.83957e-16 +385300 3.859 0.00154449 +385400 146.617 1.55512e-107 +385500 118.746 3.12753e-87 +385600 22.4869 4.15592e-17 +385700 13.0567 3.0791e-10 +385800 30.769 3.84842e-23 +385900 23.1373 1.39578e-17 +386000 37.0603 1.00505e-27 +386100 50.3334 2.15243e-37 +386200 48.8181 2.73388e-36 +386300 45.383 8.69413e-34 +386400 11.7787 2.62676e-09 +386500 5.33975 0.000128848 +386600 6.96817 8.39072e-06 +386700 21.6098 1.80971e-16 +386800 59.7077 3.19065e-44 +386900 32.607 1.7633e-24 +387000 15.9557 2.37976e-12 +387100 15.0967 1.00523e-11 +387200 4.30809 0.000727153 +387300 -2.39284 55.3535 +387400 321.709 4.36594e-235 +387500 94.8072 8.59945e-70 +387600 42.122 2.06444e-31 +387700 11.2631 6.23791e-09 +387800 13.1113 2.80936e-10 +387900 27.3348 1.22183e-20 +388000 42.1391 2.00617e-31 +388100 -0.127933 1.23936 +388200 -3.96081 768.04 +388300 -0.0103442 1.0175 +388400 16.5893 8.22219e-13 +388500 6.2499 2.79931e-05 +388600 36.9565 1.19616e-27 +388700 104.024 1.66049e-76 +388800 55.7172 2.57577e-41 +388900 10.5628 2.01899e-08 +389000 9.06532 2.4892e-07 +389100 79.2902 1.73122e-58 +389200 11.8116 2.48566e-09 +389300 -2.29215 46.7518 +389400 15.7283 3.48461e-12 +389500 -1.62028 15.1477 +389600 -4.15326 1060.67 +389700 7.69079 2.49678e-06 +389800 -4.60079 2247.01 +389900 -4.41229 1637.89 +390000 8.40578 7.52531e-07 +390100 4.04413 0.00113218 +390200 36.8729 1.37628e-27 +390300 49.9619 4.01402e-37 +390400 0.337473 0.567749 +390500 15.6916 3.70601e-12 +390600 1.468 0.0852286 +390700 19.4888 6.34904e-15 +390800 -0.439655 2.09065 +390900 13.5082 1.44379e-10 +391000 5.24898 0.000150038 +391100 39.0994 3.28617e-29 +391200 0.1429 0.786863 +391300 -1.13169 6.67451 +391400 6.13883 3.37257e-05 +391500 1.9695 0.0367493 +391600 20.1887 1.9628e-15 +391700 7.43117 3.8593e-06 +391800 36.5454 2.38368e-27 +391900 9.65578 9.24518e-08 +392000 47.323 3.35696e-35 +392100 76.8648 1.01216e-56 +392200 48.1685 8.12835e-36 +392300 46.4138 1.54275e-34 +392400 281.37 1.06353e-205 +392500 14.7155 1.90559e-11 +392600 -0.355954 1.8168 +392700 5.72486 6.75353e-05 +392800 69.5627 2.11196e-51 +392900 -0.434508 2.07268 +393000 -1.81507 21.0016 +393100 19.6441 4.8932e-15 +393200 33.6598 3.01555e-25 +393300 3.85928 0.00154374 +393400 40.1644 5.50692e-30 +393500 35.9276 6.7196e-27 +393600 200.541 8.11104e-147 +393700 4.35884 0.000667808 +393800 11.7877 2.58733e-09 +393900 -0.954218 4.95602 +394000 10.2472 3.42854e-08 +394100 12.8527 4.33528e-10 +394200 -2.94602 139.999 +394300 -5.77503 16107.1 +394400 -3.50266 356.149 +394500 261.234 4.96095e-191 +394600 8.01549 1.44826e-06 +394700 160.485 1.22712e-117 +394800 54.9593 9.1836e-41 +394900 10.3634 2.82134e-08 +395000 1.29843 0.113271 +395100 -2.80778 111.026 +395200 -3.81252 598.911 +395300 130.04 1.85438e-95 +395400 -0.322293 1.71706 +395500 38.7263 6.14443e-29 +395600 5.20889 0.000160476 +395700 2.37138 0.0187278 +395800 9.85048 6.66939e-08 +395900 64.3844 1.25023e-47 +396000 27.2968 1.30235e-20 +396100 11.1591 7.42627e-09 +396200 3.4825 0.00290441 +396300 36.6751 1.91761e-27 +396400 1.10348 0.157085 +396500 8.2669 9.49937e-07 +396600 8.12698 1.20122e-06 +396700 31.7614 7.28359e-24 +396800 32.772 1.33695e-24 +396900 26.8691 2.66868e-20 +397000 6.46059 1.96591e-05 +397100 0.22717 0.683141 +397200 7.88084 1.81523e-06 +397300 2.69813 0.0108257 +397400 111.566 5.31796e-82 +397500 5.19436 0.000164434 +397600 31.7847 7.00387e-24 +397700 -1.16704 7.08226 +397800 -2.73149 97.6894 +397900 -4.46475 1788.55 +398000 -4.14062 1038.42 +398100 -2.37865 54.052 +398200 10.2769 3.26167e-08 +398300 15.8328 2.92468e-12 +398400 4.92023 0.000260431 +398500 19.7183 4.32076e-15 +398600 5.7308 6.68656e-05 +398700 -1.3349 9.38542 +398800 -2.22985 42.1126 +398900 -3.34128 271.687 +399000 4.47362 0.000550857 +399100 -2.75215 101.133 +399200 7.96755 1.56953e-06 +399300 1.39231 0.0967665 +399400 -5.48567 9913.43 +399500 -4.62035 2321.93 +399600 -4.63568 2382.41 +399700 -6.85492 98559.8 +399800 -1.40187 10.5012 +399900 2.75463 0.00984683 +400000 13.0135 3.31056e-10 +400100 6.80238 1.10809e-05 +400200 9.19455 2.00409e-07 +400300 3.10693 0.00545322 +400400 -0.943983 4.87165 +400500 -2.94008 138.613 +400600 -2.16417 37.7195 +400700 1.21066 0.131235 +400800 42.2054 1.79502e-31 +400900 10.3174 3.04761e-08 +401000 3.45927 0.00301978 +401100 -0.183192 1.35973 +401200 80.1071 4.39802e-59 +401300 36.1408 4.6989e-27 +401400 -4.87063 3533.24 +401500 1.35931 0.102273 +401600 3.20235 0.00464665 +401700 10.4854 2.29903e-08 +401800 20.0216 2.59749e-15 +401900 54.1227 3.73666e-40 +402000 8.14339 1.16862e-06 +402100 29.0923 6.40812e-22 +402200 11.8066 2.50676e-09 +402300 123.811 6.39679e-91 +402400 -1.8906 23.8379 +402500 8.5829 5.59108e-07 +402600 3.62895 0.00227179 +402700 -1.51043 12.5986 +402800 124.453 2.17725e-91 +402900 -0.465303 2.18256 +403000 33.6383 3.12622e-25 +403100 24.7492 9.34626e-19 +403200 84.6087 2.31143e-62 +403300 7.09405 6.79353e-06 +403400 57.3481 1.67054e-42 +403500 33.8349 2.24794e-25 +403600 92.9543 1.92425e-68 +403700 135.182 3.32852e-99 +403800 27.7203 6.4006e-21 +403900 24.7081 1.00128e-18 +404000 4.66025 0.000402793 +404100 17.4261 2.02019e-13 +404200 52.2202 9.08631e-39 +404300 763.546 0 +404400 38.4263 1.01632e-28 +404500 11.8778 2.22449e-09 +404600 4.1874 0.000890323 +404700 17.7091 1.25658e-13 +404800 5.39231 0.000117974 +404900 20.465 1.23472e-15 +405000 8.49728 6.45457e-07 +405100 2.65928 0.0115546 +405200 -4.8563 3449.37 +405300 -2.28878 46.4878 +405400 38.0416 1.93765e-28 +405500 -2.23306 42.3399 +405600 6.83843 1.04306e-05 +405700 5.85534 5.426e-05 +405800 2.18629 0.0255459 +405900 8.13733 1.18056e-06 +406000 1.71865 0.0559748 +406100 13.0528 3.09927e-10 +406200 11.559 3.79724e-09 +406300 20.0263 2.57744e-15 +406400 93.407 9.00471e-69 +406500 76.8211 1.08909e-56 +406600 1.08147 0.162993 +406700 11.3412 5.47176e-09 +406800 19.848 3.4756e-15 +406900 37.9277 2.34565e-28 +407000 58.9096 1.21695e-43 +407100 61.2937 2.23117e-45 +407200 22.5967 3.4568e-17 +407300 149.589 1.06311e-109 +407400 58.5602 2.18692e-43 +407500 91.393 2.64021e-67 +407600 19.6341 4.9757e-15 +407700 102.189 3.60337e-75 +407800 2.54465 0.0140044 +407900 18.4555 3.59288e-14 +408000 82.7849 4.92624e-61 +408100 59.057 9.50354e-44 +408200 66.1284 6.70646e-49 +408300 10.5035 2.23036e-08 +408400 4.96192 0.00024284 +408500 37.1568 8.54835e-28 +408600 54.2219 3.1638e-40 +408700 7.91602 1.71121e-06 +408800 2.62871 0.0121627 +408900 174.5 7.58313e-128 +409000 -2.51143 67.5362 +409100 -3.74475 534.556 +409200 14.0149 6.17125e-11 +409300 -0.600718 2.73914 +409400 45.7831 4.44399e-34 +409500 49.6634 6.62202e-37 +409600 -3.63925 447.854 +409700 7.42763 3.88231e-06 +409800 9.79775 7.28609e-08 +409900 7.31862 4.66122e-06 +410000 11.0712 8.60596e-09 +410100 12.511 7.68959e-10 +410200 2.90271 0.00768112 +410300 64.0637 2.14099e-47 +410400 3.14488 0.00511691 +410500 45.6321 5.72418e-34 +410600 5.71704 6.84272e-05 +410700 -1.87709 23.304 +410800 -1.65768 16.1284 +410900 9.30098 1.67643e-07 +411000 -0.0720961 1.12855 +411100 -2.4159 57.5362 +411200 16.2732 1.39719e-12 +411300 21.9349 1.04902e-16 +411400 2.92981 0.00733969 +411500 28.3183 2.34744e-21 +411600 57.4211 1.47785e-42 +411700 103.847 2.23348e-76 +411800 206.147 6.68398e-151 +411900 9.0796 2.43027e-07 +412000 19.714 4.35178e-15 +412100 67.8703 3.61073e-50 +412200 22.194 6.79215e-17 +412300 61.2736 2.30748e-45 +412400 4.71284 0.00036878 +412500 -0.995816 5.31417 +412600 5.17186 0.000170759 +412700 1.12061 0.152635 +412800 6.55501 1.67796e-05 +412900 25.4692 2.79327e-19 +413000 3.16152 0.00497602 +413100 -4.63787 2391.2 +413200 -2.6815 89.8322 +413300 6.55805 1.66942e-05 +413400 26.4129 5.73594e-20 +413500 17.7203 1.23327e-13 +413600 83.5328 1.40512e-61 +413700 -5.77472 16098.6 +413800 4.52564 0.000504825 +413900 18.4093 3.88279e-14 +414000 60.1295 1.57274e-44 +414100 7.77297 2.17529e-06 +414200 8.60778 5.36256e-07 +414300 53.522 1.02343e-39 +414400 -1.5917 14.4386 +414500 12.194 1.30877e-09 +414600 64.2746 1.50301e-47 +414700 -1.6588 16.1587 +414800 2.17764 0.0259193 +414900 3.82915 0.00162378 +415000 237.157 1.7179e-173 +415100 38.7298 6.10886e-29 +415200 1.02495 0.179201 +415300 14.5074 2.70142e-11 +415400 14.8486 1.52425e-11 +415500 15.6101 4.24925e-12 +415600 32.7018 1.50407e-24 +415700 188.853 2.65046e-138 +415800 1.45849 0.0865989 +415900 14.5411 2.55294e-11 +416000 6.4934 1.86065e-05 +416100 -6.16997 31241.1 +416200 2.36605 0.0188961 +416300 -5.16348 5774.46 +416400 -4.4442 1727.95 +416500 -1.52303 12.8677 +416600 14.496 2.75353e-11 +416700 2.60087 0.0127441 +416800 25.9005 1.35496e-19 +416900 2.02564 0.0334469 +417000 13.7064 1.03542e-10 +417100 48.7266 3.18754e-36 +417200 2.9881 0.00665604 +417300 81.998 1.84415e-60 +417400 35.0258 3.04983e-26 +417500 23.361 9.59164e-18 +417600 12.7627 5.04199e-10 +417700 26.4342 5.53495e-20 +417800 205.103 3.84982e-150 +417900 4.34405 0.000684593 +418000 78.0462 1.39516e-57 +418100 -0.259913 1.54647 +418200 -2.59133 77.2219 +418300 1.57383 0.0713662 +418400 23.8675 4.10129e-18 +418500 12.8631 4.25994e-10 +418600 13.4506 1.59014e-10 +418700 138.521 1.22951e-101 +418800 4.82934 0.000303319 +418900 -1.66041 16.2024 +419000 42.1182 2.07765e-31 +419100 1.99025 0.0354924 +419200 73.8209 1.66974e-54 +419300 20.3386 1.52646e-15 +419400 5.9975 4.2748e-05 +419500 39.1996 2.77802e-29 +419600 12.6863 5.73096e-10 +419700 5.8819 5.18955e-05 +419800 78.1719 1.12977e-57 +419900 12.4025 9.22568e-10 +420000 0.840828 0.244045 +420100 12.6869 5.72491e-10 +420200 -1.87026 23.0385 +420300 -1.76708 19.3772 +420400 26.8224 2.88589e-20 +420500 94.521 1.38979e-69 +420600 30.3643 7.58717e-23 +420700 1.39809 0.0958334 +420800 21.5329 2.0588e-16 +420900 -1.87 23.0284 +421000 6.38023 2.2496e-05 +421100 10.7398 1.50042e-08 +421200 111.714 4.15045e-82 +421300 13.0515 3.10597e-10 +421400 0.358323 0.548236 +421500 3.16315 0.00496242 +421600 17.179 3.05744e-13 +421700 1.08696 0.161499 +421800 13.4829 1.50633e-10 +421900 80.7736 1.43799e-59 +422000 60.4997 8.4517e-45 +422100 -3.55347 387.834 +422200 -2.23536 42.5033 +422300 1.0075 0.184523 +422400 0.902091 0.220212 +422500 -3.13507 192.242 +422600 -2.44145 60.056 +422700 22.3881 4.90451e-17 +422800 14.9089 1.37755e-11 +422900 42.2184 1.75607e-31 +423000 16.5823 8.31895e-13 +423100 42.3946 1.3068e-31 +423200 -1.38344 10.1815 +423300 22.3379 5.33615e-17 +423400 17.2884 2.54485e-13 +423500 8.17782 1.10303e-06 +423600 8.59834 5.44814e-07 +423700 79.1671 2.12821e-58 +423800 31.3299 1.5019e-23 +423900 95.7433 1.7886e-70 +424000 24.4051 1.66435e-18 +424100 14.1403 5.00034e-11 +424200 1.30813 0.111442 +424300 -3.98066 794.043 +424400 5.60411 8.26976e-05 +424500 46.33 1.77546e-34 +424600 3.74468 0.00187095 +424700 -2.5843 76.3165 +424800 -0.357531 1.82161 +424900 9.62045 9.80971e-08 +425000 -6.44617 49651.8 +425100 -7.63328 363680 +425200 -4.52675 1984.55 +425300 -4.88615 3626.47 +425400 -5.80213 16856.3 +425500 -3.27531 243.225 +425600 3.14609 0.00510652 +425700 11.0199 9.37896e-09 +425800 -1.52515 12.9135 +425900 -2.18229 38.883 +426000 26.9726 2.24329e-20 +426100 18.0539 7.04778e-14 +426200 4.92488 0.000258406 +426300 -0.0807398 1.14503 +426400 2.15606 0.0268748 +426500 -4.76053 2937.44 +426600 -2.57735 75.4321 +426700 4.87055 0.000283061 +426800 7.68964 2.50161e-06 +426900 4.72522 0.000361207 +427000 9.68663 8.77897e-08 +427100 3.82821 0.00162634 +427200 13.0812 2.95482e-10 +427300 0.735152 0.291376 +427400 48.9284 2.2722e-36 +427500 12.3115 1.07472e-09 +427600 -0.846674 4.13798 +427700 14.3504 3.51524e-11 +427800 19.3608 7.8702e-15 +427900 28.6967 1.24427e-21 +428000 19.8347 3.55428e-15 +428100 -3.92205 719.694 +428200 13.1863 2.47748e-10 +428300 74.2747 7.79989e-55 +428400 10.9915 9.83777e-09 +428500 42.5913 9.39552e-32 +428600 18.5897 2.86889e-14 +428700 8.42676 7.26506e-07 +428800 67.3784 8.2404e-50 +428900 20.4504 1.26542e-15 +429000 0.452145 0.468403 +429100 46.8805 7.0524e-35 +429200 7.6302 2.76391e-06 +429300 -3.44151 321.427 +429400 20.5166 1.13233e-15 +429500 -0.478422 2.23112 +429600 0.973818 0.195249 +429700 4.30969 0.0007252 +429800 159.486 6.56334e-117 +429900 2.06796 0.0311549 +430000 20.3443 1.51191e-15 +430100 11.7973 2.54603e-09 +430200 23.1033 1.47774e-17 +430300 34.2332 1.15259e-25 +430400 7.27844 4.98627e-06 +430500 -2.21182 40.8579 +430600 3.51769 0.00273791 +430700 -2.76912 104.055 +430800 3.43512 0.00314461 +430900 30.4818 6.22985e-23 +431000 13.8296 8.42088e-11 +431100 11.1619 7.39102e-09 +431200 25.7137 1.85331e-19 +431300 0.454287 0.466723 +431400 1.97999 0.0361086 +431500 -4.53687 2018.55 +431600 1.64804 0.0630133 +431700 18.1151 6.3593e-14 +431800 389.942 8.57874e-285 +431900 2.54129 0.0140834 +432000 12.8577 4.29874e-10 +432100 25.0965 5.2192e-19 +432200 22.1481 7.3362e-17 +432300 5.43905 0.000109079 +432400 318.017 2.13641e-232 +432500 11.359 5.31047e-09 +432600 47.5096 2.45477e-35 +432700 29.1757 5.57107e-22 +432800 3.54705 0.00260632 +432900 6.70269 1.30979e-05 +433000 15.4119 5.9245e-12 +433100 4.42927 0.000593397 +433200 10.2393 3.47418e-08 +433300 8.61386 5.3081e-07 +433400 33.3716 4.89012e-25 +433500 36.1067 4.97595e-27 +433600 51.5665 2.7203e-38 +433700 2.40784 0.0176168 +433800 32.6449 1.6547e-24 +433900 1.22023 0.129145 +434000 -4.18147 1112.07 +434100 -2.73761 98.6971 +434200 -1.17583 7.18747 +434300 6.57128 1.63277e-05 +434400 61.6665 1.19377e-45 +434500 8.30955 8.84355e-07 +434600 8.69517 4.63138e-07 +434700 1.28383 0.116079 +434800 1.68115 0.0596084 +434900 26.6624 3.77431e-20 +435000 14.8796 1.44691e-11 +435100 69.0661 4.85809e-51 +435200 -5.68382 13822.1 +435300 -3.26313 238.306 +435400 -4.69803 2645.1 +435500 -2.43894 59.8036 +435600 -4.68732 2598.01 +435700 41.829 3.37488e-31 +435800 230.316 1.65512e-168 +435900 2.98682 0.00667031 +436000 37.474 5.02064e-28 +436100 183.218 3.37486e-134 +436200 33.8787 2.0888e-25 +436300 4.18556 0.000893074 +436400 171.74 7.76648e-126 +436500 22.1384 7.45662e-17 +436600 -2.2023 40.2107 +436700 18.8078 1.98984e-14 +436800 1.20533 0.132414 +436900 41.0702 1.20517e-30 +437000 5.40807 0.000114897 +437100 45.8467 3.99399e-34 +437200 28.992 7.58247e-22 +437300 14.8975 1.4042e-11 +437400 36.8893 1.33884e-27 +437500 3.05155 0.00598408 +437600 -1.58186 14.2024 +437700 0.686568 0.316116 +437800 16.7031 6.79326e-13 +437900 53.5656 9.51259e-40 +438000 3.85345 0.00155891 +438100 19.4162 7.17135e-15 +438200 43.2904 2.90846e-32 +438300 2.00758 0.0344753 +438400 -4.18791 1124.15 +438500 22.6039 3.41505e-17 +438600 54.107 3.83621e-40 +438700 0.443204 0.475481 +438800 13.5433 1.36111e-10 +438900 10.951 1.05291e-08 +439000 11.568 3.74031e-09 +439100 12.5284 7.46935e-10 +439200 14.9076 1.38054e-11 +439300 10.1652 3.93371e-08 +439400 13.8513 8.12003e-11 +439500 30.4189 6.92327e-23 +439600 143.602 2.44487e-105 +439700 20.5664 1.04165e-15 +439800 75.4086 1.16419e-55 +439900 4.92515 0.000258291 +440000 22.9873 1.79516e-17 +440100 15.4414 5.6391e-12 +440200 -2.21219 40.8831 +440300 -5.07777 5001.22 +440400 -1.77172 19.5285 +440500 85.6185 4.24891e-63 +440600 13.7019 1.04331e-10 +440700 184.332 5.21429e-135 +440800 7.63267 2.75248e-06 +440900 492.972 0 +441000 -2.536 70.3773 +441100 0.971174 0.196117 +441200 -2.41892 57.829 +441300 0.7637 0.277752 +441400 14.8348 1.55984e-11 +441500 1.35627 0.102796 +441600 -0.227903 1.46563 +441700 -2.74353 99.6816 +441800 66.4818 3.70733e-49 +441900 3.40116 0.00332899 +442000 2.00159 0.0348237 +442100 0.751376 0.283553 +442200 -4.0549 899.358 +442300 -5.96883 22294.3 +442400 -3.15209 197.811 +442500 1.60728 0.0674716 +442600 2.70932 0.0106244 +442700 -3.76075 549.096 +442800 -4.60632 2267.92 +442900 1.33377 0.10675 +443000 36.3074 3.55346e-27 +443100 10.7488 1.47799e-08 +443200 0.520972 0.417331 +443300 20.6775 8.64567e-16 +443400 56.2026 1.14103e-41 +443500 2.10552 0.0292526 +443600 -5.93749 21152.7 +443700 -1.89632 24.068 +443800 -4.10879 984.436 +443900 0.628425 0.3485 +444000 -2.14545 36.5535 +444100 2.88735 0.00788156 +444200 3.50537 0.00279506 +444300 34.7121 5.16151e-26 +444400 0.132387 0.800863 +444500 5.40633 0.000115233 +444600 172.542 2.02393e-126 +444700 16.4206 1.09103e-12 +444800 60.1215 1.59379e-44 +444900 43.1115 3.92643e-32 +445000 12.0732 1.60285e-09 +445100 5.05817 0.000206636 +445200 2.64688 0.0117975 +445300 12.6828 5.76519e-10 +445400 58.2261 3.83019e-43 +445500 5.23652 0.000153206 +445600 149.306 1.71108e-109 +445700 7.80776 2.05199e-06 +445800 3.54044 0.00263539 +445900 10.3853 2.71928e-08 +446000 9.45927 1.28551e-07 +446100 22.6639 3.08845e-17 +446200 0.962278 0.199065 +446300 5.22485 0.000156235 +446400 6.67866 1.36365e-05 +446500 1.74455 0.0535945 +446600 103.411 4.63961e-76 +446700 12.0584 1.64313e-09 +446800 18.212 5.40547e-14 +446900 12.6395 6.19922e-10 +447000 21.4888 2.21678e-16 +447100 12.2438 1.20382e-09 +447200 9.03824 2.60488e-07 +447300 7.09602 6.77118e-06 +447400 156.264 1.45983e-114 +447500 36.6227 2.09387e-27 +447600 8.30782 8.86927e-07 +447700 108.399 1.07959e-79 +447800 27.01 2.10675e-20 +447900 6.56241 1.65726e-05 +448000 30.8592 3.30824e-23 +448100 11.0911 8.32384e-09 +448200 21.1567 3.86972e-16 +448300 9.11903 2.27474e-07 +448400 4.10883 0.00101575 +448500 2.36447 0.0189461 +448600 13.628 1.18093e-10 +448700 3.36507 0.00353673 +448800 8.47077 6.74804e-07 +448900 15.1564 9.09519e-12 +449000 21.2023 3.58483e-16 +449100 9.83189 6.88057e-08 +449200 2.37975 0.0184669 +449300 26.8985 2.54013e-20 +449400 4.05376 0.00111404 +449500 18.3715 4.13647e-14 +449600 37.4656 5.09235e-28 +449700 14.157 4.86271e-11 +449800 11.822 2.44281e-09 +449900 243.39 4.94379e-178 +450000 12.1232 1.47375e-09 +450100 7.13285 6.36549e-06 +450200 102.325 2.87145e-75 +450300 38.8702 4.82742e-29 +450400 17.9587 8.26701e-14 +450500 155.244 8.0795e-114 +450600 30.9679 2.75676e-23 +450700 14.3577 3.47267e-11 +450800 3.69335 0.00203917 +450900 15.0803 1.03339e-11 +451000 39.1979 2.7857e-29 +451100 73.257 4.29986e-54 +451200 19.556 5.67238e-15 +451300 5.81319 5.82348e-05 +451400 -2.22617 41.8534 +451500 -4.29694 1349.74 +451600 39.6171 1.37913e-29 +451700 18.5146 3.25379e-14 +451800 0.841204 0.243891 +451900 26.7015 3.53505e-20 +452000 1.55059 0.0742023 +452100 27.8409 5.22835e-21 +452200 13.8773 7.77303e-11 +452300 33.699 2.82379e-25 +452400 1.86167 0.0440355 +452500 -5.14732 5620.07 +452600 -1.37747 10.0801 +452700 15.4335 5.71357e-12 +452800 9.54689 1.10979e-07 +452900 57.3034 1.8004e-42 +453000 0.453071 0.467676 +453100 10.6842 1.64707e-08 +453200 -4.49666 1886.89 +453300 19.43 7.00743e-15 +453400 -3.3367 269.607 +453500 24.2209 2.26706e-18 +453600 23.91 3.81868e-18 +453700 9.92893 5.84697e-08 +453800 4.44688 0.000576125 +453900 -4.2673 1284.27 +454000 -4.4214 1663.09 +454100 -2.30674 47.9094 +454200 20.7153 8.11439e-16 +454300 70.9138 2.19006e-52 +454400 6.03323 4.02612e-05 +454500 -0.828854 4.01612 +454600 -3.3492 275.322 +454700 3.69953 0.00201815 +454800 43.8464 1.14445e-32 +454900 -1.31677 9.10428 +455000 23.5413 7.08795e-18 +455100 12.78 4.89778e-10 +455200 7.06486 7.13443e-06 +455300 10.2565 3.37543e-08 +455400 8.35978 8.12896e-07 +455500 -4.29043 1335.1 +455600 0.529638 0.411308 +455700 72.2787 2.21888e-53 +455800 29.3453 4.1917e-22 +455900 1.39014 0.0971192 +456000 7.86633 1.85998e-06 +456100 -1.16049 7.00487 +456200 -2.61074 79.7784 +456300 3.95533 0.00131403 +456400 7.17041 5.97685e-06 +456500 5.694 7.1123e-05 +456600 19.498 6.25168e-15 +456700 30.5165 5.87785e-23 +456800 18.8249 1.93353e-14 +456900 3.67629 0.00209836 +457000 -3.77239 559.921 +457100 15.4091 5.95316e-12 +457200 7.79878 2.08313e-06 +457300 -3.50355 356.68 +457400 -1.46984 11.7695 +457500 277.218 1.12442e-202 +457600 0.332181 0.572811 +457700 162.318 5.67421e-119 +457800 -1.0052 5.39846 +457900 16.6046 8.01399e-13 +458000 -3.48051 343.159 +458100 -2.10405 34.1011 +458200 -5.19828 6121.6 +458300 54.4602 2.1213e-40 +458400 26.9911 2.17463e-20 +458500 4.67053 0.000395909 +458600 23.3496 9.77729e-18 +458700 1.29204 0.114491 +458800 2.43637 0.0167936 +458900 -5.85926 18551.3 +459000 -3.67956 479.185 +459100 14.3606 3.45586e-11 +459200 337.736 9.22123e-247 +459300 19.7369 4.1877e-15 +459400 240.965 2.88822e-176 +459500 0.785809 0.26764 +459600 5.25238 0.000149184 +459700 3.345 0.00365779 +459800 9.7694 7.64097e-08 +459900 107.318 6.61298e-79 +460000 -0.859357 4.22696 +460100 39.0613 3.50338e-29 +460200 -0.169326 1.32847 +460300 2.212 0.0244679 +460400 5.59345 8.41901e-05 +460500 28.4134 2.00124e-21 +460600 3.37739 0.0034644 +460700 -1.59653 14.5563 +460800 8.63893 5.08955e-07 +460900 6.58078 1.60698e-05 +461000 8.89228 3.3275e-07 +461100 27.8897 4.8173e-21 +461200 53.3977 1.26074e-39 +461300 34.5997 6.2328e-26 +461400 25.4869 2.71148e-19 +461500 10.0169 5.04464e-08 +461600 -0.712089 3.30176 +461700 -5.01507 4501.93 +461800 47.468 2.63208e-35 +461900 78.1782 1.11806e-57 +462000 0.919589 0.213843 +462100 2.47929 0.0156271 +462200 24.6202 1.16039e-18 +462300 16.0974 1.87642e-12 +462400 66.5654 3.2226e-49 +462500 27.5979 7.85945e-21 +462600 29.5471 2.98818e-22 +462700 12.8783 4.15327e-10 +462800 21.7928 1.33141e-16 +462900 11.2125 6.78965e-09 +463000 17.0062 4.08594e-13 +463100 -5.20488 6189.69 +463200 17.8012 1.0768e-13 +463300 3.09675 0.00554713 +463400 83.8096 8.83209e-62 +463500 54.3672 2.47966e-40 +463600 3.25012 0.00428886 +463700 3.0903 0.00560748 +463800 1.82328 0.0469642 +463900 8.78157 4.00652e-07 +464000 2.4441 0.0165773 +464100 12.9399 3.74527e-10 +464200 84.7765 1.74455e-62 +464300 123.405 1.26342e-90 +464400 6.71074 1.29222e-05 +464500 53.5245 1.01926e-39 +464600 45.7329 4.83406e-34 +464700 50.3004 2.27473e-37 +464800 0.519406 0.418429 +464900 1.95987 0.0373479 +465000 6.07061 3.78147e-05 +465100 18.9964 1.45016e-14 +465200 -1.60819 14.8437 +465300 -0.904791 4.56169 +465400 -3.15644 199.257 +465500 -3.99078 807.64 +465600 90.6796 8.73663e-67 +465700 0.469748 0.454775 +465800 32.6697 1.58728e-24 +465900 20.1094 2.24195e-15 +466000 10.7296 1.52626e-08 +466100 3.6588 0.00216085 +466200 -3.34617 273.927 +466300 6.58555 1.59416e-05 +466400 -2.39871 55.9013 +466500 -3.85326 641.266 +466600 -5.7068 14365.2 +466700 -0.579439 2.64309 +466800 49.0468 1.86287e-36 +466900 3.5838 0.00245053 +467000 16.1053 1.85145e-12 +467100 147.082 7.12527e-108 +467200 -0.273805 1.58293 +467300 3.63606 0.00224484 +467400 10.6209 1.83173e-08 +467500 1.57198 0.0715873 +467600 1.31016 0.111062 +467700 128.146 4.44523e-94 +467800 0.833721 0.246972 +467900 -3.84505 632.492 +468000 1.63274 0.0646512 +468100 -3.33302 267.947 +468200 8.1525 1.15089e-06 +468300 3.42468 0.00320016 +468400 4.3957 0.000627771 +468500 0.571267 0.383567 +468600 19.1064 1.20579e-14 +468700 9.68381 8.82057e-08 +468800 -5.424 8939.23 +468900 -0.940708 4.84497 +469000 23.7987 4.60285e-18 +469100 17.2762 2.59759e-13 +469200 158.577 3.01189e-116 +469300 2.54095 0.0140915 +469400 -0.348062 1.7929 +469500 2.82088 0.00881119 +469600 3.05008 0.00599879 +469700 2.61283 0.0124909 +469800 66.6476 2.80731e-49 +469900 -2.79523 108.712 +470000 4.31645 0.000717023 +470100 241.995 5.13476e-177 +470200 46.3112 1.83237e-34 +470300 21.9023 1.10802e-16 +470400 5.46126 0.00010509 +470500 5.30065 0.000137582 +470600 10.4985 2.24894e-08 +470700 3.89709 0.00144889 +470800 -0.661718 3.03425 +470900 -0.470484 2.20161 +471000 -0.998018 5.33384 +471100 4.52601 0.000504518 +471200 55.6964 2.66728e-41 +471300 24.615 1.1704e-18 +471400 266.989 3.18412e-195 +471500 -3.33342 268.13 +471600 -4.02511 855.515 +471700 17.1898 3.00261e-13 +471800 34.4827 7.58389e-26 +471900 11.109 8.07718e-09 +472000 24.3556 1.80853e-18 +472100 20.4375 1.2931e-15 +472200 29.0545 6.82773e-22 +472300 14.5747 2.4132e-11 +472400 20.7921 7.13368e-16 +472500 -4.33842 1447.02 +472600 0.227595 0.682654 +472700 -3.26548 239.248 +472800 6.76602 1.17778e-05 +472900 13.072 3.00084e-10 +473000 5.55813 8.93284e-05 +473100 -4.27889 1309.49 +473200 11.8815 2.2108e-09 +473300 -3.44524 323.444 +473400 5.05946 0.00020619 +473500 31.2196 1.80739e-23 +473600 -0.718358 3.33666 +473700 11.8876 2.18826e-09 +473800 48.701 3.32736e-36 +473900 22.2599 6.08197e-17 +474000 21.8843 1.1419e-16 +474100 12.4237 8.90316e-10 +474200 -0.76617 3.61529 +474300 59.2586 6.77733e-44 +474400 22.2773 5.90664e-17 +474500 -5.75606 15602.7 +474600 5.28799 0.000140535 +474700 1.62039 0.0660048 +474800 36.7176 1.78582e-27 +474900 5.41251 0.000114044 +475000 0.668513 0.325836 +475100 -0.560405 2.56003 +475200 7.10903 6.62498e-06 +475300 -4.5628 2108.29 +475400 -1.93285 25.5888 +475500 13.3286 1.95131e-10 +475600 23.1021 1.48084e-17 +475700 57.8137 7.64948e-43 +475800 15.55 4.70004e-12 +475900 4.90342 0.000267876 +476000 6.14097 3.36046e-05 +476100 42.0285 2.41488e-31 +476200 20.3928 1.39379e-15 +476300 222.516 7.95014e-163 +476400 13.2196 2.34272e-10 +476500 6.7266 1.25829e-05 +476600 13.92 7.23653e-11 +476700 41.8769 3.11418e-31 +476800 3.76597 0.00180531 +476900 -2.98554 149.594 +477000 0.0513135 0.917527 +477100 18.3346 4.40108e-14 +477200 -1.25136 8.1582 +477300 4.52064 0.000509081 +477400 -3.42248 311.333 +477500 -3.1893 210.549 +477600 16.7812 5.95891e-13 +477700 54.7719 1.25768e-40 +477800 -2.49702 65.9237 +477900 13.8985 7.50153e-11 +478000 4.49346 0.000532827 +478100 120.506 1.63509e-88 +478200 20.1268 2.17733e-15 +478300 36.3188 3.48586e-27 +478400 11.7225 2.88641e-09 +478500 8.60132 5.42092e-07 +478600 15.0084 1.16577e-11 +478700 4.59566 0.000448882 +478800 68.7367 8.44091e-51 +478900 10.7492 1.47688e-08 +479000 13.2488 2.23086e-10 +479100 -3.23289 226.52 +479200 4.78776 0.000325234 +479300 1.17492 0.139345 +479400 2.78227 0.00940068 +479500 3.63594 0.0022453 +479600 16.407 1.11633e-12 +479700 -5.97188 22408.8 +479800 13.2475 2.23585e-10 +479900 31.4768 1.17401e-23 +480000 21.2276 3.43573e-16 +480100 33.7028 2.80562e-25 +480200 32.0593 4.41856e-24 +480300 74.5381 5.01396e-55 +480400 16.7271 6.52494e-13 +480500 -1.22635 7.82306 +480600 -5.92342 20659.5 +480700 0.989058 0.190321 +480800 -2.12574 35.3643 +480900 4.48519 0.000540274 +481000 28.8512 9.60147e-22 +481100 50.2025 2.68089e-37 +481200 41.0598 1.22628e-30 +481300 29.3962 3.84911e-22 +481400 123.397 1.28053e-90 +481500 54.4442 2.1791e-40 +481600 24.2576 2.13177e-18 +481700 -0.77204 3.65106 +481800 1.19667 0.134352 +481900 49.4992 8.72194e-37 +482000 39.5966 1.42735e-29 +482100 13.0606 3.05875e-10 +482200 24.3299 1.88827e-18 +482300 12.447 8.5618e-10 +482400 15.3875 6.17237e-12 +482500 4.69365 0.000380848 +482600 -2.57132 74.673 +482700 -2.83291 115.806 +482800 31.7107 7.92929e-24 +482900 18.2167 5.36356e-14 +483000 3.36335 0.00354694 +483100 103.724 2.74451e-76 +483200 22.0205 9.08641e-17 +483300 25.741 1.77043e-19 +483400 21.6113 1.80516e-16 +483500 -4.99188 4330.15 +483600 0.702465 0.307798 +483700 -1.55238 13.5171 +483800 4.95158 0.000247089 +483900 1.2253 0.128054 +484000 1.59396 0.0689958 +484100 14.4708 2.87248e-11 +484200 15.3482 6.59318e-12 +484300 19.746 4.12458e-15 +484400 26.1169 9.42402e-20 +484500 12.3183 1.06252e-09 +484600 83.5953 1.26514e-61 +484700 64.6557 7.9313e-48 +484800 20.8915 6.03793e-16 +484900 26.966 2.26838e-20 +485000 19.6416 4.91391e-15 +485100 19.8873 3.25425e-15 +485200 9.2776 1.74347e-07 +485300 9.69793 8.61423e-08 +485400 46.5865 1.15476e-34 +485500 9.75708 7.80052e-08 +485600 22.4683 4.28756e-17 +485700 26.2438 7.61708e-20 +485800 32.787 1.30372e-24 +485900 18.3517 4.27665e-14 +486000 22.7278 2.77432e-17 +486100 32.436 2.34889e-24 +486200 0.77396 0.273012 +486300 38.52 8.68521e-29 +486400 18.1089 6.42629e-14 +486500 12.1241 1.47164e-09 +486600 43.8812 1.07956e-32 +486700 79.0443 2.61531e-58 +486800 0.118177 0.820181 +486900 -3.94463 747.479 +487000 21.7563 1.41532e-16 +487100 0.427271 0.48836 +487200 40.2536 4.74135e-30 +487300 -1.80208 20.5487 +487400 24.9718 6.43339e-19 +487500 10.6139 1.85321e-08 +487600 -0.136595 1.2575 +487700 16.0322 2.09301e-12 +487800 13.3354 1.92909e-10 +487900 14.3591 3.46443e-11 +488000 14.4189 3.13397e-11 +488100 9.61831 9.84506e-08 +488200 27.0746 1.8907e-20 +488300 101.044 2.45939e-74 +488400 77.7745 2.20067e-57 +488500 -3.02758 160.525 +488600 -0.432638 2.06619 +488700 18.7812 2.0806e-14 +488800 -4.03861 875.107 +488900 -1.481 11.9918 +489000 23.1364 1.39799e-17 +489100 7.21062 5.58704e-06 +489200 -0.338687 1.76493 +489300 113.539 1.94392e-83 +489400 65.7238 1.32206e-48 +489500 2.14962 0.0271666 +489600 -0.0809933 1.14552 +489700 0.811197 0.256481 +489800 0.580443 0.377709 +489900 65.3963 2.29005e-48 +490000 18.9998 1.44195e-14 +490100 4.26042 0.000787686 +490200 12.2014 1.29257e-09 +490300 36.4975 2.5832e-27 +490400 0.31699 0.587595 +490500 9.26616 1.77725e-07 +490600 8.42982 7.22789e-07 +490700 -6.06718 26293.2 +490800 39.1654 2.94202e-29 +490900 11.6026 3.52952e-09 +491000 18.4945 3.36549e-14 +491100 82.6272 6.41829e-61 +491200 39.2678 2.47746e-29 +491300 32.0992 4.13257e-24 +491400 17.5523 1.63464e-13 +491500 24.4797 1.4687e-18 +491600 10.6188 1.83804e-08 +491700 27.213 1.49879e-20 +491800 27.6196 7.5776e-21 +491900 3.43752 0.00313199 +492000 13.7589 9.48162e-11 +492100 12.2703 1.15161e-09 +492200 7.08332 6.917e-06 +492300 -1.35687 9.73778 +492400 3.53106 0.00267718 +492500 5.86664 5.32412e-05 +492600 -0.460032 2.16334 +492700 4.4228 0.000599879 +492800 31.2247 1.79173e-23 +492900 26.679 3.67096e-20 +493000 82.7227 5.46818e-61 +493100 17.558 1.61912e-13 +493200 0.345612 0.560051 +493300 11.0993 8.20922e-09 +493400 25.6681 2.0007e-19 +493500 9.02771 2.65129e-07 +493600 128.65 1.90789e-94 +493700 30.4164 6.952e-23 +493800 7.23976 5.32046e-06 +493900 26.5146 4.83639e-20 +494000 155.399 6.22419e-114 +494100 77.2543 5.26605e-57 +494200 82.6052 6.65986e-61 +494300 0.769295 0.275157 +494400 1.19873 0.133888 +494500 3.75915 0.00182607 +494600 22.0213 9.07494e-17 +494700 13.5013 1.4606e-10 +494800 149.417 1.4201e-109 +494900 13.8053 8.77172e-11 +495000 112.693 8.03878e-83 +495100 115.629 5.83831e-85 +495200 11.0823 8.44686e-09 +495300 -4.79673 3121.32 +495400 -1.96299 26.9159 +495500 24.217 2.28193e-18 +495600 -3.99506 813.456 +495700 1.44839 0.088079 +495800 24.7014 1.0125e-18 +495900 277.024 1.55839e-202 +496000 29.171 5.61552e-22 +496100 -0.582216 2.65543 +496200 13.3409 1.9116e-10 +496300 13.9485 6.89844e-11 +496400 34.9885 3.24662e-26 +496500 41.2391 9.07765e-31 +496600 13.2821 2.10947e-10 +496700 7.18686 5.81419e-06 +496800 -3.82441 610.969 +496900 15.6178 4.19418e-12 +497000 6.85848 1.00856e-05 +497100 1.43604 0.089922 +497200 -2.11263 34.5951 +497300 20.0461 2.49318e-15 +497400 -2.60981 79.6533 +497500 -5.47688 9768.23 +497600 -3.62725 438.928 +497700 -2.36929 53.2092 +497800 -2.32857 49.6968 +497900 3.3093 0.00388357 +498000 33.5344 3.7215e-25 +498100 -1.64807 15.8707 +498200 8.99317 2.80942e-07 +498300 4.4549 0.000568428 +498400 0.651903 0.335042 +498500 13.4908 1.48649e-10 +498600 6.80985 1.09429e-05 +498700 4.77602 0.000331699 +498800 3.34856 0.00363603 +498900 -3.2023 215.19 +499000 3.50732 0.00278596 +499100 4.84253 0.000296686 +499200 35.665 1.0438e-26 +499300 33.3382 5.1716e-25 +499400 -3.3223 263.176 +499500 26.159 8.78166e-20 +499600 3.15021 0.00507132 +499700 7.9271 1.67971e-06 +499800 -6.21241 33545.8 +499900 3.6851 0.00206758 +500000 0.0189777 0.968668 diff --git a/examples/USER/fep/CH4-CF4/bar01/in.bar01.lmp b/examples/USER/fep/CH4-CF4/bar01/in.bar01.lmp index 48c4e35b20..140ccf1ece 100644 --- a/examples/USER/fep/CH4-CF4/bar01/in.bar01.lmp +++ b/examples/USER/fep/CH4-CF4/bar01/in.bar01.lmp @@ -32,28 +32,24 @@ pair_coeff 4 4 lj/cut/coul/long 0.0000 1.0000 # Hw Hw pair_coeff 4 5 lj/cut/coul/long 0.0000 1.7792 # Hw Ow pair_coeff 5 5 lj/cut/coul/long 0.1554 3.1655 # Ow Ow -variable nsteps equal 500000 -variable nprint equal ${nsteps}/500 -variable ndump equal ${nsteps}/100 -# variable nrestart equal ${nsteps}/10 - variable temp equal 300.0 variable press equal 1.0 neighbor 2.0 bin -timestep 2.0 +timestep 1.0 velocity all create ${temp} 12345 -thermo_style multi -thermo ${nprint} +fix SHAKE all shake 0.0001 20 0 b 3 a 4 -fix fSHAKE all shake 0.0001 20 ${nprint} b 3 a 4 +fix NPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500 -fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500 +thermo_style custom step cpu etotal ke pe evdwl ecoul elong temp press vol density +thermo 1000 run 200000 + reset_timestep 0 variable dlambda equal 1.0 @@ -62,28 +58,19 @@ variable dqC equal 0.48*v_dlambda-0.24*(1.0-v_dlambda) variable dqH equal 0.06*(1.0-v_dlambda) variable dqF equal -0.12*v_dlambda -compute cFEP all fep ${temp} & +compute FEP all fep ${temp} & pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl & pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda & atom charge 1 v_dqC & atom charge 2 v_dqH & atom charge 3 v_dqF -fix fFEP all ave/time 1 1 100 c_cFEP[1] c_cFEP[2] file bar01.lmp +fix FEP all ave/time 1 1 100 c_FEP[1] c_FEP[2] file bar01.fep +dump TRAJ all custom 5000 dump.lammpstrj id mol type element xu yu zu +dump_modify TRAJ element C H F H O -# compute cRDF all rdf 100 1 1 -# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector - -# compute cMSD all msd -# fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps - -dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz -dump_modify dCONF element C H F H O - -# restart ${nrestart} restart.*.lmp - -run ${nsteps} +run 500000 # write_restart restart.*.lmp write_data data.*.lmp diff --git a/examples/USER/fep/CH4-CF4/bar01/log.lammps b/examples/USER/fep/CH4-CF4/bar01/log.lammps index 4752f5b653..b937db07a1 100644 --- a/examples/USER/fep/CH4-CF4/bar01/log.lammps +++ b/examples/USER/fep/CH4-CF4/bar01/log.lammps @@ -1,4 +1,6 @@ -LAMMPS (11 Nov 2013) +LAMMPS (24 Dec 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/lammps/src/comm.cpp:94) + using 1 OpenMP thread(s) per MPI task # created by fftool units real @@ -10,23 +12,34 @@ angle_style harmonic special_bonds lj/coul 0.0 0.0 0.5 read_data data.0.lmp - 1 = max bonds/atom - 28 = max angles/atom - orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438) - 2 by 2 by 2 MPI processor grid +Reading data file ... + orthogonal box = (-13.443762 -13.443762 -13.443762) to (13.443762 13.443762 13.443762) + 2 by 2 by 3 MPI processor grid + reading atoms ... 1089 atoms + scanning bonds ... + 1 = max bonds/atom + scanning angles ... + 28 = max angles/atom + reading bonds ... 728 bonds + reading angles ... 388 angles - 8 = max # of 1-2 neighbors - 7 = max # of 1-3 neighbors - 7 = max # of 1-4 neighbors - 8 = max # of special neighbors +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0.5 + special bond factors coul: 0 0 0.5 + 8 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 7 = max # of 1-4 neighbors + 8 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.015 seconds # read_restart restart.*.lmp # reset_timestep 0 pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0 pair_modify tail yes -kspace_style pppm 1.0e-4 +kspace_style pppm 1.0e-5 pair_coeff 1 1 none # C-CF C-CF pair_coeff 1 2 none # C-CF H-D @@ -44,13 +57,6 @@ pair_coeff 4 4 lj/cut/coul/long 0.0000 1.0000 # Hw Hw pair_coeff 4 5 lj/cut/coul/long 0.0000 1.7792 # Hw Ow pair_coeff 5 5 lj/cut/coul/long 0.1554 3.1655 # Ow Ow -variable nsteps equal 500000 -variable nprint equal ${nsteps}/500 -variable nprint equal 500000/500 -variable ndump equal ${nsteps}/100 -variable ndump equal 500000/100 -# variable nrestart equal ${nsteps}/10 - variable temp equal 300.0 variable press equal 1.0 @@ -61,1867 +67,350 @@ timestep 2.0 velocity all create ${temp} 12345 velocity all create 300 12345 -thermo_style multi -thermo ${nprint} +fix SHAKE all shake 0.0001 20 10000 b 3 a 4 + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 360 = # of frozen angles + find clusters CPU = 0.001 seconds + +fix NPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500 +fix NPT all npt temp 300 ${temp} 100 iso ${press} ${press} 500 +fix NPT all npt temp 300 300 100 iso ${press} ${press} 500 +fix NPT all npt temp 300 300 100 iso 1 ${press} 500 +fix NPT all npt temp 300 300 100 iso 1 1 500 + +thermo_style custom step cpu etotal ke pe evdwl ecoul elong temp press vol density thermo 1000 -fix fSHAKE all shake 0.0001 20 ${nprint} b 3 a 4 -fix fSHAKE all shake 0.0001 20 1000 b 3 a 4 - 0 = # of size 2 clusters - 0 = # of size 3 clusters - 0 = # of size 4 clusters - 360 = # of frozen angles - -fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500 -fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 500 -fix fNPT all npt temp 300 300 100 iso ${press} ${press} 500 -fix fNPT all npt temp 300 300 100 iso 1 ${press} 500 -fix fNPT all npt temp 300 300 100 iso 1 1 500 - run 200000 PPPM initialization ... - G vector (1/distance) = 0.270213 - grid = 15 15 15 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.30693001 + grid = 24 24 24 stencil order = 5 - estimated absolute RMS force accuracy = 0.0169104 - estimated relative force accuracy = 5.09251e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2744 512 -SHAKE stats (type/ave/delta) on step 0 - 3 1 1.80042e-05 - 4 109.47 0.00132295 -Memory usage per processor = 9.96558 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = 794.3599 KinEng = 972.9364 Temp = 448.3516 -PotEng = -178.5765 E_bond = 0.0000 E_angle = 0.1880 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -201.7235 -E_coul = 19446.1190 E_long = -19423.1600 Press = 1320.4120 -Volume = 19438.0383 -SHAKE stats (type/ave/delta) on step 1000 - 3 0.99992 8.39761e-06 - 4 109.47 0.000690524 ----------------- Step 1000 ----- CPU = 2.4168 (sec) ---------------- -TotEng = -3173.4610 KinEng = 671.9705 Temp = 309.6596 -PotEng = -3845.4315 E_bond = 0.1341 E_angle = 0.4297 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.8097 -E_coul = 15096.0159 E_long = -19647.8208 Press = -306.0005 -Volume = 11532.0427 -SHAKE stats (type/ave/delta) on step 2000 - 3 1.00004 5.86753e-06 - 4 109.47 0.000507613 ----------------- Step 2000 ----- CPU = 5.0955 (sec) ---------------- -TotEng = -3383.4101 KinEng = 640.9076 Temp = 295.3451 -PotEng = -4024.3177 E_bond = 0.2997 E_angle = 0.5443 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.7141 -E_coul = 14930.0516 E_long = -19647.9274 Press = -1716.6583 -Volume = 11151.8732 -SHAKE stats (type/ave/delta) on step 3000 - 3 1.00004 4.2172e-06 - 4 109.47 0.000372413 ----------------- Step 3000 ----- CPU = 7.8085 (sec) ---------------- -TotEng = -3373.2327 KinEng = 618.1199 Temp = 284.8440 -PotEng = -3991.3526 E_bond = 0.3981 E_angle = 0.6602 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.7125 -E_coul = 14928.1913 E_long = -19650.3147 Press = -198.3928 -Volume = 10752.3327 -SHAKE stats (type/ave/delta) on step 4000 - 3 1 6.91034e-06 - 4 109.47 0.000560054 ----------------- Step 4000 ----- CPU = 10.5733 (sec) ---------------- -TotEng = -3314.5882 KinEng = 688.2950 Temp = 317.1823 -PotEng = -4002.8832 E_bond = 0.3510 E_angle = 0.5464 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.0465 -E_coul = 14881.3370 E_long = -19650.1641 Press = 284.1459 -Volume = 10935.2627 -SHAKE stats (type/ave/delta) on step 5000 - 3 1.00002 9.40274e-06 - 4 109.47 0.00115559 ----------------- Step 5000 ----- CPU = 13.3394 (sec) ---------------- -TotEng = -3310.0976 KinEng = 661.0995 Temp = 304.6500 -PotEng = -3971.1970 E_bond = 0.1894 E_angle = 1.0053 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.0390 -E_coul = 15010.5175 E_long = -19649.9482 Press = -1127.8596 -Volume = 10764.6954 -SHAKE stats (type/ave/delta) on step 6000 - 3 0.999887 7.3016e-06 - 4 109.47 0.000761811 ----------------- Step 6000 ----- CPU = 16.0613 (sec) ---------------- -TotEng = -3312.9643 KinEng = 647.4924 Temp = 298.3795 -PotEng = -3960.4567 E_bond = 0.4837 E_angle = 1.5029 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.4571 -E_coul = 14967.1006 E_long = -19651.0009 Press = -164.4202 -Volume = 10974.1502 -SHAKE stats (type/ave/delta) on step 7000 - 3 1.00002 1.06079e-05 - 4 109.47 0.000928222 ----------------- Step 7000 ----- CPU = 18.8314 (sec) ---------------- -TotEng = -3371.3044 KinEng = 653.6852 Temp = 301.2333 -PotEng = -4024.9896 E_bond = 0.9485 E_angle = 0.6075 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5871 -E_coul = 14839.5343 E_long = -19648.6670 Press = 408.8103 -Volume = 10854.1202 -SHAKE stats (type/ave/delta) on step 8000 - 3 1.00002 3.83259e-06 - 4 109.47 0.000359604 ----------------- Step 8000 ----- CPU = 21.6238 (sec) ---------------- -TotEng = -3379.1628 KinEng = 655.7737 Temp = 302.1957 -PotEng = -4034.9366 E_bond = 0.3241 E_angle = 0.9763 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.4555 -E_coul = 14874.3560 E_long = -19650.0486 Press = -273.9466 -Volume = 10682.3825 -SHAKE stats (type/ave/delta) on step 9000 - 3 1.00003 6.28969e-06 - 4 109.47 0.000500906 ----------------- Step 9000 ----- CPU = 24.4408 (sec) ---------------- -TotEng = -3370.2033 KinEng = 659.5221 Temp = 303.9231 -PotEng = -4029.7254 E_bond = 0.9146 E_angle = 0.8382 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.8931 -E_coul = 14833.9288 E_long = -19647.3001 Press = 153.6914 -Volume = 10968.1971 -SHAKE stats (type/ave/delta) on step 10000 - 3 1.00009 6.67383e-06 - 4 109.47 0.000465216 ----------------- Step 10000 ----- CPU = 27.2003 (sec) ---------------- -TotEng = -3367.2729 KinEng = 663.1267 Temp = 305.5842 -PotEng = -4030.3997 E_bond = 0.8680 E_angle = 0.7494 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.6937 -E_coul = 14897.7184 E_long = -19652.4292 Press = -684.6370 -Volume = 10829.3019 -SHAKE stats (type/ave/delta) on step 11000 - 3 1.00014 5.97169e-06 - 4 109.47 0.00057949 ----------------- Step 11000 ----- CPU = 30.0357 (sec) ---------------- -TotEng = -3346.8358 KinEng = 639.4945 Temp = 294.6939 -PotEng = -3986.3303 E_bond = 0.5421 E_angle = 1.6896 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8715 -E_coul = 14920.6744 E_long = -19650.1078 Press = 215.5195 -Volume = 10715.2716 -SHAKE stats (type/ave/delta) on step 12000 - 3 0.99998 5.81321e-06 - 4 109.47 0.000447755 ----------------- Step 12000 ----- CPU = 32.8830 (sec) ---------------- -TotEng = -3367.4938 KinEng = 662.4792 Temp = 305.2858 -PotEng = -4029.9731 E_bond = 0.2354 E_angle = 2.2818 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2973 -E_coul = 14850.8719 E_long = -19648.6595 Press = 84.3965 -Volume = 10780.2885 -SHAKE stats (type/ave/delta) on step 13000 - 3 0.99994 7.67732e-06 - 4 109.47 0.000693151 ----------------- Step 13000 ----- CPU = 35.7128 (sec) ---------------- -TotEng = -3378.7454 KinEng = 647.4192 Temp = 298.3458 -PotEng = -4026.1647 E_bond = 0.4236 E_angle = 1.3929 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.6188 -E_coul = 14849.4088 E_long = -19650.0088 Press = -199.5021 -Volume = 11074.4701 -SHAKE stats (type/ave/delta) on step 14000 - 3 1.00009 4.09448e-06 - 4 109.47 0.000392145 ----------------- Step 14000 ----- CPU = 38.4863 (sec) ---------------- -TotEng = -3325.9679 KinEng = 670.1345 Temp = 308.8135 -PotEng = -3996.1023 E_bond = 0.1410 E_angle = 0.8862 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 676.4532 -E_coul = 14976.8383 E_long = -19650.4210 Press = -1721.9002 -Volume = 11112.7476 -SHAKE stats (type/ave/delta) on step 15000 - 3 0.99993 3.38071e-06 - 4 109.47 0.000368627 ----------------- Step 15000 ----- CPU = 41.2530 (sec) ---------------- -TotEng = -3347.3564 KinEng = 644.0366 Temp = 296.7870 -PotEng = -3991.3930 E_bond = 0.1660 E_angle = 2.2324 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.3886 -E_coul = 14916.6863 E_long = -19647.8663 Press = -166.5033 -Volume = 10803.1706 -SHAKE stats (type/ave/delta) on step 16000 - 3 0.999949 8.03825e-06 - 4 109.47 0.000910732 ----------------- Step 16000 ----- CPU = 43.9875 (sec) ---------------- -TotEng = -3384.4808 KinEng = 640.3449 Temp = 295.0858 -PotEng = -4024.8257 E_bond = 0.5841 E_angle = 1.8837 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.2073 -E_coul = 14847.8471 E_long = -19649.3479 Press = 311.7078 -Volume = 10871.4451 -SHAKE stats (type/ave/delta) on step 17000 - 3 0.999811 3.57189e-06 - 4 109.47 0.000384467 ----------------- Step 17000 ----- CPU = 46.7149 (sec) ---------------- -TotEng = -3385.6088 KinEng = 660.3065 Temp = 304.2845 -PotEng = -4045.9153 E_bond = 0.6913 E_angle = 1.3177 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.9917 -E_coul = 14828.4658 E_long = -19652.3818 Press = -280.3319 -Volume = 11108.7517 -SHAKE stats (type/ave/delta) on step 18000 - 3 0.999963 4.79985e-06 - 4 109.47 0.000415286 ----------------- Step 18000 ----- CPU = 49.4727 (sec) ---------------- -TotEng = -3367.8361 KinEng = 636.9236 Temp = 293.5092 -PotEng = -4004.7596 E_bond = 0.3748 E_angle = 2.5246 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.2079 -E_coul = 14855.9718 E_long = -19648.8388 Press = 652.1486 -Volume = 10704.1233 -SHAKE stats (type/ave/delta) on step 19000 - 3 1.00016 1.35601e-05 - 4 109.47 0.000919537 ----------------- Step 19000 ----- CPU = 52.2667 (sec) ---------------- -TotEng = -3344.3781 KinEng = 700.1136 Temp = 322.6286 -PotEng = -4044.4918 E_bond = 0.4489 E_angle = 1.1290 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.6782 -E_coul = 14804.9382 E_long = -19650.6860 Press = 1180.9807 -Volume = 10579.1349 -SHAKE stats (type/ave/delta) on step 20000 - 3 0.999949 3.67546e-06 - 4 109.47 0.000370007 ----------------- Step 20000 ----- CPU = 55.0577 (sec) ---------------- -TotEng = -3403.7356 KinEng = 641.5924 Temp = 295.6607 -PotEng = -4045.3281 E_bond = 0.8364 E_angle = 2.3529 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.5902 -E_coul = 14815.7992 E_long = -19647.9068 Press = 399.2747 -Volume = 10664.7277 -SHAKE stats (type/ave/delta) on step 21000 - 3 1.00004 1.55599e-05 - 4 109.47 0.00163708 ----------------- Step 21000 ----- CPU = 57.8260 (sec) ---------------- -TotEng = -3383.7667 KinEng = 679.0848 Temp = 312.9380 -PotEng = -4062.8515 E_bond = 1.2191 E_angle = 1.1038 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.7192 -E_coul = 14789.6859 E_long = -19649.5796 Press = 493.7127 -Volume = 10905.0488 -SHAKE stats (type/ave/delta) on step 22000 - 3 0.999991 5.06802e-06 - 4 109.47 0.000477234 ----------------- Step 22000 ----- CPU = 60.7001 (sec) ---------------- -TotEng = -3369.1960 KinEng = 640.1332 Temp = 294.9882 -PotEng = -4009.3293 E_bond = 1.2372 E_angle = 2.9675 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.8635 -E_coul = 14864.7386 E_long = -19651.1360 Press = 432.7832 -Volume = 10801.8593 -SHAKE stats (type/ave/delta) on step 23000 - 3 0.999892 3.56016e-06 - 4 109.47 0.000372063 ----------------- Step 23000 ----- CPU = 63.4824 (sec) ---------------- -TotEng = -3328.0471 KinEng = 663.2047 Temp = 305.6201 -PotEng = -3991.2518 E_bond = 0.9703 E_angle = 2.6020 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.9611 -E_coul = 14889.9201 E_long = -19648.7054 Press = 402.7994 -Volume = 10936.4721 -SHAKE stats (type/ave/delta) on step 24000 - 3 0.999875 9.93111e-06 - 4 109.47 0.000756403 ----------------- Step 24000 ----- CPU = 66.1934 (sec) ---------------- -TotEng = -3404.6500 KinEng = 610.9833 Temp = 281.5553 -PotEng = -4015.6333 E_bond = 1.2991 E_angle = 2.2083 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.7884 -E_coul = 14859.9229 E_long = -19648.8520 Press = -149.6261 -Volume = 10998.4432 -SHAKE stats (type/ave/delta) on step 25000 - 3 0.999978 7.85233e-06 - 4 109.47 0.000599151 ----------------- Step 25000 ----- CPU = 68.9597 (sec) ---------------- -TotEng = -3401.2798 KinEng = 650.1059 Temp = 299.5839 -PotEng = -4051.3857 E_bond = 0.6169 E_angle = 1.9154 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.5706 -E_coul = 14831.3633 E_long = -19646.8519 Press = -201.5235 -Volume = 10944.0340 -SHAKE stats (type/ave/delta) on step 26000 - 3 0.999947 4.058e-06 - 4 109.47 0.000358875 ----------------- Step 26000 ----- CPU = 71.6483 (sec) ---------------- -TotEng = -3346.1212 KinEng = 646.7948 Temp = 298.0580 -PotEng = -3992.9159 E_bond = 0.7782 E_angle = 1.9610 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.8481 -E_coul = 14946.7729 E_long = -19649.2762 Press = -1149.5862 -Volume = 11104.8054 -SHAKE stats (type/ave/delta) on step 27000 - 3 1.00002 5.4874e-06 - 4 109.47 0.000445182 ----------------- Step 27000 ----- CPU = 74.3133 (sec) ---------------- -TotEng = -3360.3144 KinEng = 682.5656 Temp = 314.5421 -PotEng = -4042.8800 E_bond = 1.0094 E_angle = 2.3488 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.4086 -E_coul = 14833.6536 E_long = -19650.3004 Press = -360.4000 -Volume = 11149.5056 -SHAKE stats (type/ave/delta) on step 28000 - 3 1.00002 4.19584e-06 - 4 109.47 0.000399011 ----------------- Step 28000 ----- CPU = 77.0043 (sec) ---------------- -TotEng = -3343.0219 KinEng = 629.9224 Temp = 290.2829 -PotEng = -3972.9443 E_bond = 1.0915 E_angle = 3.1758 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.2637 -E_coul = 14917.6381 E_long = -19648.1134 Press = 257.1357 -Volume = 10881.2305 -SHAKE stats (type/ave/delta) on step 29000 - 3 1.00007 6.75139e-06 - 4 109.47 0.000831988 ----------------- Step 29000 ----- CPU = 79.6720 (sec) ---------------- -TotEng = -3389.2242 KinEng = 632.8318 Temp = 291.6235 -PotEng = -4022.0560 E_bond = 1.8125 E_angle = 3.1409 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.2595 -E_coul = 14851.7747 E_long = -19649.0436 Press = 244.0048 -Volume = 10829.9822 -SHAKE stats (type/ave/delta) on step 30000 - 3 0.999955 1.08607e-05 - 4 109.47 0.000948592 ----------------- Step 30000 ----- CPU = 82.3543 (sec) ---------------- -TotEng = -3328.6399 KinEng = 665.9400 Temp = 306.8806 -PotEng = -3994.5799 E_bond = 1.2565 E_angle = 3.1171 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1385 -E_coul = 14922.2145 E_long = -19649.3065 Press = -400.7144 -Volume = 10935.9126 -SHAKE stats (type/ave/delta) on step 31000 - 3 1.00007 3.98945e-06 - 4 109.47 0.000346927 ----------------- Step 31000 ----- CPU = 85.0522 (sec) ---------------- -TotEng = -3457.2720 KinEng = 606.3702 Temp = 279.4294 -PotEng = -4063.6422 E_bond = 1.7237 E_angle = 1.9359 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.9102 -E_coul = 14810.6225 E_long = -19651.8345 Press = -530.3692 -Volume = 10968.0595 -SHAKE stats (type/ave/delta) on step 32000 - 3 0.999891 1.03401e-05 - 4 109.47 0.000910353 ----------------- Step 32000 ----- CPU = 87.7271 (sec) ---------------- -TotEng = -3372.7012 KinEng = 638.9879 Temp = 294.4604 -PotEng = -4011.6891 E_bond = 1.2119 E_angle = 2.3380 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.5781 -E_coul = 14885.1272 E_long = -19647.9442 Press = 44.7476 -Volume = 10784.9924 -SHAKE stats (type/ave/delta) on step 33000 - 3 0.999949 4.01676e-06 - 4 109.47 0.000430043 ----------------- Step 33000 ----- CPU = 90.5422 (sec) ---------------- -TotEng = -3380.9680 KinEng = 636.2593 Temp = 293.2030 -PotEng = -4017.2273 E_bond = 0.3389 E_angle = 2.9324 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.6887 -E_coul = 14867.4551 E_long = -19649.6425 Press = -18.3932 -Volume = 10983.9409 -SHAKE stats (type/ave/delta) on step 34000 - 3 1.00009 5.03196e-06 - 4 109.47 0.000430814 ----------------- Step 34000 ----- CPU = 93.3792 (sec) ---------------- -TotEng = -3325.0458 KinEng = 646.7386 Temp = 298.0322 -PotEng = -3971.7844 E_bond = 0.6454 E_angle = 3.2591 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.6284 -E_coul = 14976.3446 E_long = -19649.6619 Press = -811.2501 -Volume = 10774.1621 -SHAKE stats (type/ave/delta) on step 35000 - 3 0.99997 9.18233e-06 - 4 109.47 0.000953649 ----------------- Step 35000 ----- CPU = 96.1776 (sec) ---------------- -TotEng = -3352.0274 KinEng = 654.6466 Temp = 301.6764 -PotEng = -4006.6740 E_bond = 2.3241 E_angle = 1.4591 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4347 -E_coul = 14887.9727 E_long = -19650.8646 Press = 396.3767 -Volume = 10711.5670 -SHAKE stats (type/ave/delta) on step 36000 - 3 0.999942 5.37537e-06 - 4 109.47 0.000548448 ----------------- Step 36000 ----- CPU = 98.9900 (sec) ---------------- -TotEng = -3399.6184 KinEng = 635.2486 Temp = 292.7373 -PotEng = -4034.8670 E_bond = 1.6551 E_angle = 2.4635 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.7423 -E_coul = 14834.3543 E_long = -19649.0823 Press = 495.6994 -Volume = 10550.8222 -SHAKE stats (type/ave/delta) on step 37000 - 3 0.999948 9.08136e-06 - 4 109.47 0.000838074 ----------------- Step 37000 ----- CPU = 101.7280 (sec) ---------------- -TotEng = -3362.2709 KinEng = 649.1326 Temp = 299.1353 -PotEng = -4011.4035 E_bond = 0.5302 E_angle = 2.3864 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.2142 -E_coul = 14877.8217 E_long = -19649.3560 Press = -96.9902 -Volume = 11012.8557 -SHAKE stats (type/ave/delta) on step 38000 - 3 1.00001 1.76636e-05 - 4 109.47 0.0012825 ----------------- Step 38000 ----- CPU = 104.4576 (sec) ---------------- -TotEng = -3341.3536 KinEng = 660.3653 Temp = 304.3116 -PotEng = -4001.7189 E_bond = 0.4282 E_angle = 1.6435 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.1118 -E_coul = 14877.8591 E_long = -19647.7615 Press = -67.1179 -Volume = 10863.6938 -SHAKE stats (type/ave/delta) on step 39000 - 3 1.00002 3.93493e-06 - 4 109.47 0.000395962 ----------------- Step 39000 ----- CPU = 107.2260 (sec) ---------------- -TotEng = -3378.4892 KinEng = 655.4168 Temp = 302.0313 -PotEng = -4033.9060 E_bond = 0.6898 E_angle = 1.6754 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.6857 -E_coul = 14921.1039 E_long = -19651.0609 Press = -1389.7187 -Volume = 10836.4474 -SHAKE stats (type/ave/delta) on step 40000 - 3 0.999944 1.12205e-05 - 4 109.47 0.000766062 ----------------- Step 40000 ----- CPU = 109.9824 (sec) ---------------- -TotEng = -3363.0972 KinEng = 629.1753 Temp = 289.9386 -PotEng = -3992.2725 E_bond = 0.8955 E_angle = 2.6122 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.3932 -E_coul = 14950.6016 E_long = -19649.7750 Press = -1005.1010 -Volume = 10972.3492 -SHAKE stats (type/ave/delta) on step 41000 - 3 1.00007 4.17357e-06 - 4 109.47 0.000389426 ----------------- Step 41000 ----- CPU = 112.7292 (sec) ---------------- -TotEng = -3314.9782 KinEng = 649.9645 Temp = 299.5187 -PotEng = -3964.9426 E_bond = 1.1671 E_angle = 1.3853 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.3636 -E_coul = 14923.5347 E_long = -19651.3934 Press = -55.6925 -Volume = 11363.9498 -SHAKE stats (type/ave/delta) on step 42000 - 3 1.00008 6.19551e-06 - 4 109.47 0.000676985 ----------------- Step 42000 ----- CPU = 115.4394 (sec) ---------------- -TotEng = -3321.3781 KinEng = 695.5401 Temp = 320.5210 -PotEng = -4016.9182 E_bond = 0.4987 E_angle = 1.1118 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.8696 -E_coul = 14870.4010 E_long = -19648.7993 Press = -43.5313 -Volume = 10976.0618 -SHAKE stats (type/ave/delta) on step 43000 - 3 1.00004 6.46558e-06 - 4 109.47 0.000638551 ----------------- Step 43000 ----- CPU = 118.1796 (sec) ---------------- -TotEng = -3366.6496 KinEng = 619.1090 Temp = 285.2998 -PotEng = -3985.7586 E_bond = 0.4857 E_angle = 2.1756 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.6704 -E_coul = 14962.4339 E_long = -19651.5242 Press = -819.9458 -Volume = 10843.9142 -SHAKE stats (type/ave/delta) on step 44000 - 3 1.00001 4.07317e-06 - 4 109.47 0.00038668 ----------------- Step 44000 ----- CPU = 121.1850 (sec) ---------------- -TotEng = -3302.0413 KinEng = 634.0113 Temp = 292.1671 -PotEng = -3936.0526 E_bond = 1.6622 E_angle = 1.6069 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.8946 -E_coul = 14977.2853 E_long = -19646.5016 Press = 293.4498 -Volume = 10896.8323 -SHAKE stats (type/ave/delta) on step 45000 - 3 0.999961 8.08727e-06 - 4 109.47 0.0006673 ----------------- Step 45000 ----- CPU = 124.0923 (sec) ---------------- -TotEng = -3277.7954 KinEng = 698.6080 Temp = 321.9348 -PotEng = -3976.4034 E_bond = 1.5372 E_angle = 3.6368 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.4451 -E_coul = 14881.2894 E_long = -19650.3119 Press = 1071.8354 -Volume = 10805.7229 -SHAKE stats (type/ave/delta) on step 46000 - 3 0.999857 4.50142e-06 - 4 109.47 0.00039853 ----------------- Step 46000 ----- CPU = 126.9986 (sec) ---------------- -TotEng = -3359.0996 KinEng = 647.0639 Temp = 298.1820 -PotEng = -4006.1634 E_bond = 0.2772 E_angle = 3.1468 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.4289 -E_coul = 14881.9000 E_long = -19651.9163 Press = 619.4437 -Volume = 10558.6068 -SHAKE stats (type/ave/delta) on step 47000 - 3 0.999963 9.66719e-06 - 4 109.47 0.000757561 ----------------- Step 47000 ----- CPU = 129.8873 (sec) ---------------- -TotEng = -3356.1999 KinEng = 673.7485 Temp = 310.4789 -PotEng = -4029.9484 E_bond = 0.8089 E_angle = 2.6166 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.3485 -E_coul = 14867.9580 E_long = -19649.6804 Press = -139.4333 -Volume = 10855.1310 -SHAKE stats (type/ave/delta) on step 48000 - 3 1.00004 7.60562e-06 - 4 109.47 0.000977303 ----------------- Step 48000 ----- CPU = 132.7770 (sec) ---------------- -TotEng = -3396.2579 KinEng = 641.2077 Temp = 295.4834 -PotEng = -4037.4657 E_bond = 1.5940 E_angle = 2.2474 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.8342 -E_coul = 14825.3177 E_long = -19649.4589 Press = 553.2234 -Volume = 10775.0991 -SHAKE stats (type/ave/delta) on step 49000 - 3 1.0001 4.62883e-06 - 4 109.47 0.000404548 ----------------- Step 49000 ----- CPU = 135.6261 (sec) ---------------- -TotEng = -3319.9440 KinEng = 676.0356 Temp = 311.5329 -PotEng = -3995.9796 E_bond = 1.0519 E_angle = 0.6918 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7768 -E_coul = 14894.8110 E_long = -19650.3110 Press = 387.9636 -Volume = 10921.0360 -SHAKE stats (type/ave/delta) on step 50000 - 3 1.00001 6.17783e-06 - 4 109.47 0.000586344 ----------------- Step 50000 ----- CPU = 138.4711 (sec) ---------------- -TotEng = -3435.9184 KinEng = 633.9353 Temp = 292.1321 -PotEng = -4069.8537 E_bond = 1.8374 E_angle = 1.7123 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.5216 -E_coul = 14813.0859 E_long = -19648.0109 Press = -579.3180 -Volume = 10764.6909 -SHAKE stats (type/ave/delta) on step 51000 - 3 0.999977 7.92438e-06 - 4 109.47 0.000808251 ----------------- Step 51000 ----- CPU = 141.3574 (sec) ---------------- -TotEng = -3413.8915 KinEng = 645.5097 Temp = 297.4658 -PotEng = -4059.4013 E_bond = 2.6563 E_angle = 2.0352 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 835.8212 -E_coul = 14750.5410 E_long = -19650.4550 Press = 1309.7353 -Volume = 10760.7834 -SHAKE stats (type/ave/delta) on step 52000 - 3 0.999867 6.05803e-06 - 4 109.47 0.000486437 ----------------- Step 52000 ----- CPU = 144.1738 (sec) ---------------- -TotEng = -3334.4596 KinEng = 679.3648 Temp = 313.0671 -PotEng = -4013.8244 E_bond = 1.2393 E_angle = 1.3960 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.7579 -E_coul = 14879.7899 E_long = -19648.0074 Press = -501.4375 -Volume = 11040.2653 -SHAKE stats (type/ave/delta) on step 53000 - 3 0.99996 1.70716e-05 - 4 109.47 0.00092046 ----------------- Step 53000 ----- CPU = 147.0643 (sec) ---------------- -TotEng = -3429.5493 KinEng = 631.5624 Temp = 291.0386 -PotEng = -4061.1117 E_bond = 0.8827 E_angle = 1.2080 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.9728 -E_coul = 14791.9882 E_long = -19647.1634 Press = 321.4322 -Volume = 10804.3359 -SHAKE stats (type/ave/delta) on step 54000 - 3 1 4.07593e-06 - 4 109.47 0.000355243 ----------------- Step 54000 ----- CPU = 149.9829 (sec) ---------------- -TotEng = -3386.6484 KinEng = 670.2097 Temp = 308.8482 -PotEng = -4056.8581 E_bond = 0.8174 E_angle = 1.7388 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.5717 -E_coul = 14834.4759 E_long = -19651.4618 Press = -297.6565 -Volume = 10841.4686 -SHAKE stats (type/ave/delta) on step 55000 - 3 1.00003 8.42934e-06 - 4 109.47 0.000946109 ----------------- Step 55000 ----- CPU = 152.8374 (sec) ---------------- -TotEng = -3403.7826 KinEng = 644.9823 Temp = 297.2228 -PotEng = -4048.7649 E_bond = 2.2307 E_angle = 1.1697 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.7216 -E_coul = 14850.3193 E_long = -19651.2062 Press = -888.8877 -Volume = 10990.1601 -SHAKE stats (type/ave/delta) on step 56000 - 3 1.00006 7.79082e-06 - 4 109.47 0.000707397 ----------------- Step 56000 ----- CPU = 155.5640 (sec) ---------------- -TotEng = -3359.9297 KinEng = 640.9337 Temp = 295.3571 -PotEng = -4000.8634 E_bond = 1.7344 E_angle = 1.1039 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.4523 -E_coul = 14910.7684 E_long = -19649.9225 Press = -151.1419 -Volume = 10752.3379 -SHAKE stats (type/ave/delta) on step 57000 - 3 0.999999 4.62584e-06 - 4 109.47 0.000521351 ----------------- Step 57000 ----- CPU = 158.2547 (sec) ---------------- -TotEng = -3349.9479 KinEng = 662.2341 Temp = 305.1728 -PotEng = -4012.1820 E_bond = 0.6810 E_angle = 1.3930 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.6681 -E_coul = 14890.3943 E_long = -19651.3184 Press = 171.5785 -Volume = 10654.6972 -SHAKE stats (type/ave/delta) on step 58000 - 3 1.00001 4.00894e-06 - 4 109.47 0.000372555 ----------------- Step 58000 ----- CPU = 160.9758 (sec) ---------------- -TotEng = -3369.3870 KinEng = 659.3551 Temp = 303.8461 -PotEng = -4028.7421 E_bond = 0.8622 E_angle = 3.0042 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.6605 -E_coul = 14856.8401 E_long = -19649.1091 Press = 130.7458 -Volume = 10815.2697 -SHAKE stats (type/ave/delta) on step 59000 - 3 1.00002 7.23853e-06 - 4 109.47 0.000604372 ----------------- Step 59000 ----- CPU = 163.7205 (sec) ---------------- -TotEng = -3404.4082 KinEng = 651.0588 Temp = 300.0230 -PotEng = -4055.4670 E_bond = 1.3665 E_angle = 1.1830 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.1164 -E_coul = 14813.6376 E_long = -19651.7706 Press = 127.5496 -Volume = 10903.8337 -SHAKE stats (type/ave/delta) on step 60000 - 3 0.999888 4.19915e-06 - 4 109.47 0.000436824 ----------------- Step 60000 ----- CPU = 166.4542 (sec) ---------------- -TotEng = -3382.7876 KinEng = 654.1730 Temp = 301.4581 -PotEng = -4036.9606 E_bond = 0.7051 E_angle = 1.7830 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.9978 -E_coul = 14836.6317 E_long = -19650.0782 Press = 292.1945 -Volume = 10806.5576 -SHAKE stats (type/ave/delta) on step 61000 - 3 0.999982 1.07484e-05 - 4 109.47 0.000854094 ----------------- Step 61000 ----- CPU = 169.2088 (sec) ---------------- -TotEng = -3381.2498 KinEng = 659.6010 Temp = 303.9594 -PotEng = -4040.8508 E_bond = 1.6513 E_angle = 2.0573 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.5623 -E_coul = 14809.6704 E_long = -19645.7921 Press = 377.0800 -Volume = 10930.4487 -SHAKE stats (type/ave/delta) on step 62000 - 3 1.00007 4.30047e-06 - 4 109.47 0.00036361 ----------------- Step 62000 ----- CPU = 171.9894 (sec) ---------------- -TotEng = -3320.1601 KinEng = 632.6943 Temp = 291.5602 -PotEng = -3952.8544 E_bond = 2.0962 E_angle = 2.1903 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5979 -E_coul = 14962.2498 E_long = -19643.9885 Press = -369.0402 -Volume = 11103.6941 -SHAKE stats (type/ave/delta) on step 63000 - 3 0.999918 9.83593e-06 - 4 109.47 0.000932602 ----------------- Step 63000 ----- CPU = 174.7336 (sec) ---------------- -TotEng = -3337.4269 KinEng = 650.4637 Temp = 299.7488 -PotEng = -3987.8907 E_bond = 1.2610 E_angle = 2.6496 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.1966 -E_coul = 14837.1748 E_long = -19649.1727 Press = 1658.5461 -Volume = 10722.6517 -SHAKE stats (type/ave/delta) on step 64000 - 3 0.99999 7.74085e-06 - 4 109.47 0.000768463 ----------------- Step 64000 ----- CPU = 177.5173 (sec) ---------------- -TotEng = -3358.6724 KinEng = 705.1228 Temp = 324.9369 -PotEng = -4063.7952 E_bond = 1.3879 E_angle = 2.8676 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.9038 -E_coul = 14809.0216 E_long = -19648.9761 Press = 406.7476 -Volume = 10616.5291 -SHAKE stats (type/ave/delta) on step 65000 - 3 0.999948 6.89366e-06 - 4 109.47 0.000789255 ----------------- Step 65000 ----- CPU = 180.2964 (sec) ---------------- -TotEng = -3391.0488 KinEng = 627.7760 Temp = 289.2937 -PotEng = -4018.8248 E_bond = 1.3366 E_angle = 2.9929 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.0671 -E_coul = 14898.1784 E_long = -19651.3998 Press = -258.0552 -Volume = 10850.6808 -SHAKE stats (type/ave/delta) on step 66000 - 3 0.999956 6.3685e-06 - 4 109.47 0.000606102 ----------------- Step 66000 ----- CPU = 183.0500 (sec) ---------------- -TotEng = -3383.0999 KinEng = 679.8995 Temp = 313.3135 -PotEng = -4062.9994 E_bond = 0.3633 E_angle = 2.6342 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0725 -E_coul = 14846.7785 E_long = -19647.8479 Press = -1005.8343 -Volume = 10972.3527 -SHAKE stats (type/ave/delta) on step 67000 - 3 1.00017 6.57787e-06 - 4 109.47 0.000613258 ----------------- Step 67000 ----- CPU = 185.8954 (sec) ---------------- -TotEng = -3353.8947 KinEng = 658.2153 Temp = 303.3209 -PotEng = -4012.1100 E_bond = 2.6712 E_angle = 3.1294 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.7957 -E_coul = 14833.1073 E_long = -19647.8137 Press = 545.8774 -Volume = 10989.0101 -SHAKE stats (type/ave/delta) on step 68000 - 3 1.00001 4.514e-06 - 4 109.47 0.000359488 ----------------- Step 68000 ----- CPU = 188.6798 (sec) ---------------- -TotEng = -3350.8984 KinEng = 639.4627 Temp = 294.6793 -PotEng = -3990.3612 E_bond = 2.8544 E_angle = 1.7903 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.8208 -E_coul = 14901.2511 E_long = -19648.0777 Press = -83.8077 -Volume = 10893.5459 -SHAKE stats (type/ave/delta) on step 69000 - 3 1.00002 1.12917e-05 - 4 109.47 0.000705476 ----------------- Step 69000 ----- CPU = 191.4314 (sec) ---------------- -TotEng = -3246.2647 KinEng = 702.6268 Temp = 323.7867 -PotEng = -3948.8915 E_bond = 1.6825 E_angle = 4.0544 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.3689 -E_coul = 14963.7093 E_long = -19648.7066 Press = -400.8890 -Volume = 11083.5460 -SHAKE stats (type/ave/delta) on step 70000 - 3 1.00003 9.35205e-06 - 4 109.47 0.000707895 ----------------- Step 70000 ----- CPU = 194.1885 (sec) ---------------- -TotEng = -3386.7428 KinEng = 631.9511 Temp = 291.2177 -PotEng = -4018.6938 E_bond = 1.5313 E_angle = 1.0243 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.9092 -E_coul = 14957.9149 E_long = -19652.0736 Press = -1789.2683 -Volume = 10902.9677 -SHAKE stats (type/ave/delta) on step 71000 - 3 0.999971 5.55138e-06 - 4 109.47 0.000561395 ----------------- Step 71000 ----- CPU = 196.9283 (sec) ---------------- -TotEng = -3336.4513 KinEng = 632.9846 Temp = 291.6940 -PotEng = -3969.4359 E_bond = 3.2303 E_angle = 2.3894 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.7047 -E_coul = 14936.6202 E_long = -19648.3805 Press = -156.3203 -Volume = 10973.3467 -SHAKE stats (type/ave/delta) on step 72000 - 3 0.9999 3.7283e-06 - 4 109.47 0.000368366 ----------------- Step 72000 ----- CPU = 199.5996 (sec) ---------------- -TotEng = -3296.3727 KinEng = 667.4197 Temp = 307.5625 -PotEng = -3963.7924 E_bond = 1.9499 E_angle = 3.0013 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.0168 -E_coul = 14924.1918 E_long = -19649.9521 Press = 430.9302 -Volume = 10842.6963 -SHAKE stats (type/ave/delta) on step 73000 - 3 1.00004 5.9219e-06 - 4 109.47 0.000518428 ----------------- Step 73000 ----- CPU = 202.3277 (sec) ---------------- -TotEng = -3337.1473 KinEng = 641.4126 Temp = 295.5778 -PotEng = -3978.5599 E_bond = 1.5541 E_angle = 3.1952 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.9325 -E_coul = 14897.6700 E_long = -19646.9117 Press = 444.6736 -Volume = 10777.6221 -SHAKE stats (type/ave/delta) on step 74000 - 3 0.999985 3.82509e-06 - 4 109.47 0.000370819 ----------------- Step 74000 ----- CPU = 205.0699 (sec) ---------------- -TotEng = -3309.3549 KinEng = 648.8001 Temp = 298.9821 -PotEng = -3958.1550 E_bond = 4.7925 E_angle = 1.3190 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6233 -E_coul = 14954.6990 E_long = -19649.5888 Press = -139.4960 -Volume = 10853.9607 -SHAKE stats (type/ave/delta) on step 75000 - 3 0.999992 6.67303e-06 - 4 109.47 0.000506785 ----------------- Step 75000 ----- CPU = 207.8355 (sec) ---------------- -TotEng = -3341.7735 KinEng = 644.8015 Temp = 297.1395 -PotEng = -3986.5750 E_bond = 0.3758 E_angle = 4.5230 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7155 -E_coul = 14935.4853 E_long = -19650.6746 Press = -519.4890 -Volume = 10928.7043 -SHAKE stats (type/ave/delta) on step 76000 - 3 0.999933 4.77188e-06 - 4 109.47 0.000479001 ----------------- Step 76000 ----- CPU = 210.5895 (sec) ---------------- -TotEng = -3354.5284 KinEng = 631.2817 Temp = 290.9092 -PotEng = -3985.8101 E_bond = 3.5677 E_angle = 2.2053 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.2347 -E_coul = 14948.4421 E_long = -19647.2600 Press = -680.0358 -Volume = 10874.1492 -SHAKE stats (type/ave/delta) on step 77000 - 3 1.00004 4.14106e-06 - 4 109.47 0.00036022 ----------------- Step 77000 ----- CPU = 213.3196 (sec) ---------------- -TotEng = -3412.7564 KinEng = 640.9659 Temp = 295.3719 -PotEng = -4053.7223 E_bond = 3.7378 E_angle = 2.6335 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.3268 -E_coul = 14802.2239 E_long = -19650.6442 Press = 277.2008 -Volume = 10848.5689 -SHAKE stats (type/ave/delta) on step 78000 - 3 0.999879 8.79255e-06 - 4 109.47 0.000854441 ----------------- Step 78000 ----- CPU = 216.2703 (sec) ---------------- -TotEng = -3347.5528 KinEng = 653.3922 Temp = 301.0983 -PotEng = -4000.9450 E_bond = 2.9820 E_angle = 3.0379 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0105 -E_coul = 14887.6877 E_long = -19650.6631 Press = 7.4381 -Volume = 10897.5476 -SHAKE stats (type/ave/delta) on step 79000 - 3 0.999962 1.13109e-05 - 4 109.47 0.000860452 ----------------- Step 79000 ----- CPU = 219.1716 (sec) ---------------- -TotEng = -3375.5592 KinEng = 662.2232 Temp = 305.1678 -PotEng = -4037.7824 E_bond = 3.4385 E_angle = 4.1121 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9480 -E_coul = 14854.6416 E_long = -19651.9226 Press = -485.3622 -Volume = 10912.8079 -SHAKE stats (type/ave/delta) on step 80000 - 3 1.00004 6.00974e-06 - 4 109.47 0.000491283 ----------------- Step 80000 ----- CPU = 222.0568 (sec) ---------------- -TotEng = -3376.0841 KinEng = 635.4011 Temp = 292.8075 -PotEng = -4011.4852 E_bond = 1.3102 E_angle = 5.5890 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.4135 -E_coul = 14867.0604 E_long = -19648.8583 Press = -244.3461 -Volume = 10966.3639 -SHAKE stats (type/ave/delta) on step 81000 - 3 1.00003 1.04864e-05 - 4 109.47 0.00169411 ----------------- Step 81000 ----- CPU = 224.9339 (sec) ---------------- -TotEng = -3370.2976 KinEng = 635.6023 Temp = 292.9003 -PotEng = -4005.8999 E_bond = 2.2819 E_angle = 3.2535 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.2046 -E_coul = 14912.1910 E_long = -19648.8309 Press = -782.4998 -Volume = 10989.4040 -SHAKE stats (type/ave/delta) on step 82000 - 3 1.00007 5.59784e-06 - 4 109.47 0.00061806 ----------------- Step 82000 ----- CPU = 227.7844 (sec) ---------------- -TotEng = -3357.3846 KinEng = 643.1764 Temp = 296.3906 -PotEng = -4000.5610 E_bond = 2.6728 E_angle = 4.2017 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.4782 -E_coul = 14895.1308 E_long = -19650.0446 Press = 215.5723 -Volume = 10711.2604 -SHAKE stats (type/ave/delta) on step 83000 - 3 1.00008 5.36005e-06 - 4 109.47 0.000539734 ----------------- Step 83000 ----- CPU = 230.6684 (sec) ---------------- -TotEng = -3363.1649 KinEng = 654.9900 Temp = 301.8346 -PotEng = -4018.1549 E_bond = 1.5317 E_angle = 2.0934 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.1742 -E_coul = 14822.7172 E_long = -19646.6714 Press = 1193.3694 -Volume = 10737.6474 -SHAKE stats (type/ave/delta) on step 84000 - 3 0.999984 4.9772e-06 - 4 109.47 0.000355905 ----------------- Step 84000 ----- CPU = 233.5588 (sec) ---------------- -TotEng = -3336.6346 KinEng = 689.1313 Temp = 317.5677 -PotEng = -4025.7659 E_bond = 3.3958 E_angle = 2.5252 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.4602 -E_coul = 14907.4221 E_long = -19649.5692 Press = -682.5146 -Volume = 10850.9115 -SHAKE stats (type/ave/delta) on step 85000 - 3 0.999985 3.82342e-06 - 4 109.47 0.000342875 ----------------- Step 85000 ----- CPU = 236.4664 (sec) ---------------- -TotEng = -3411.3666 KinEng = 613.7830 Temp = 282.8454 -PotEng = -4025.1496 E_bond = 1.1502 E_angle = 3.6505 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3579 -E_coul = 14903.4636 E_long = -19650.7719 Press = -815.6388 -Volume = 10762.5431 -SHAKE stats (type/ave/delta) on step 86000 - 3 0.999955 4.74437e-06 - 4 109.47 0.000382532 ----------------- Step 86000 ----- CPU = 239.4076 (sec) ---------------- -TotEng = -3282.5722 KinEng = 691.1919 Temp = 318.5172 -PotEng = -3973.7641 E_bond = 2.1555 E_angle = 3.7664 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9124 -E_coul = 14922.8825 E_long = -19649.4810 Press = 54.9749 -Volume = 10985.3709 -SHAKE stats (type/ave/delta) on step 87000 - 3 0.999923 6.15209e-06 - 4 109.47 0.00055769 ----------------- Step 87000 ----- CPU = 242.3708 (sec) ---------------- -TotEng = -3416.3129 KinEng = 613.7221 Temp = 282.8174 -PotEng = -4030.0350 E_bond = 1.5398 E_angle = 1.1978 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.7162 -E_coul = 14865.7806 E_long = -19649.2695 Press = -521.9586 -Volume = 11000.4820 -SHAKE stats (type/ave/delta) on step 88000 - 3 0.99999 1.22992e-05 - 4 109.47 0.000671977 ----------------- Step 88000 ----- CPU = 245.3352 (sec) ---------------- -TotEng = -3331.2454 KinEng = 645.1320 Temp = 297.2918 -PotEng = -3976.3774 E_bond = 2.9724 E_angle = 2.4561 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.2275 -E_coul = 14918.2759 E_long = -19649.3092 Press = 164.9132 -Volume = 10807.6113 -SHAKE stats (type/ave/delta) on step 89000 - 3 1.00005 1.2006e-05 - 4 109.47 0.00101567 ----------------- Step 89000 ----- CPU = 248.3460 (sec) ---------------- -TotEng = -3387.5429 KinEng = 639.3059 Temp = 294.6070 -PotEng = -4026.8488 E_bond = 3.6060 E_angle = 2.4392 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.4628 -E_coul = 14878.7285 E_long = -19650.0853 Press = -421.6422 -Volume = 10938.8491 -SHAKE stats (type/ave/delta) on step 90000 - 3 0.999905 9.94658e-06 - 4 109.47 0.00104416 ----------------- Step 90000 ----- CPU = 251.4640 (sec) ---------------- -TotEng = -3364.1194 KinEng = 647.8038 Temp = 298.5230 -PotEng = -4011.9232 E_bond = 2.7988 E_angle = 3.6832 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.0797 -E_coul = 14874.0736 E_long = -19647.5585 Press = -397.4327 -Volume = 10944.2586 -SHAKE stats (type/ave/delta) on step 91000 - 3 1.00007 4.31492e-06 - 4 109.47 0.000374909 ----------------- Step 91000 ----- CPU = 254.5535 (sec) ---------------- -TotEng = -3330.5678 KinEng = 662.4875 Temp = 305.2896 -PotEng = -3993.0552 E_bond = 1.5080 E_angle = 4.8229 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.9075 -E_coul = 14875.9409 E_long = -19647.2346 Press = 684.4127 -Volume = 10858.6593 -SHAKE stats (type/ave/delta) on step 92000 - 3 1.00003 9.04154e-06 - 4 109.47 0.000707036 ----------------- Step 92000 ----- CPU = 257.4905 (sec) ---------------- -TotEng = -3380.4738 KinEng = 633.0359 Temp = 291.7176 -PotEng = -4013.5097 E_bond = 3.1039 E_angle = 2.3540 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.6402 -E_coul = 14905.4406 E_long = -19650.0484 Press = -542.0944 -Volume = 10749.8900 -SHAKE stats (type/ave/delta) on step 93000 - 3 1.00002 9.40362e-06 - 4 109.47 0.000686355 ----------------- Step 93000 ----- CPU = 260.5460 (sec) ---------------- -TotEng = -3360.2516 KinEng = 657.9073 Temp = 303.1789 -PotEng = -4018.1589 E_bond = 3.0310 E_angle = 2.6817 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1445 -E_coul = 14870.6026 E_long = -19653.6188 Press = 162.0146 -Volume = 10894.0725 -SHAKE stats (type/ave/delta) on step 94000 - 3 1.00004 5.80928e-06 - 4 109.47 0.00048295 ----------------- Step 94000 ----- CPU = 263.4782 (sec) ---------------- -TotEng = -3352.6329 KinEng = 643.4160 Temp = 296.5010 -PotEng = -3996.0489 E_bond = 1.9616 E_angle = 2.5210 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.2916 -E_coul = 14830.2524 E_long = -19649.0756 Press = 1144.4590 -Volume = 10949.2710 -SHAKE stats (type/ave/delta) on step 95000 - 3 1 4.09883e-06 - 4 109.47 0.000384042 ----------------- Step 95000 ----- CPU = 266.3402 (sec) ---------------- -TotEng = -3314.8833 KinEng = 647.1200 Temp = 298.2079 -PotEng = -3962.0033 E_bond = 1.9567 E_angle = 4.5405 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9078 -E_coul = 14982.3274 E_long = -19650.7357 Press = -667.8640 -Volume = 10975.1492 -SHAKE stats (type/ave/delta) on step 96000 - 3 0.999919 6.39585e-06 - 4 109.47 0.000572493 ----------------- Step 96000 ----- CPU = 269.3079 (sec) ---------------- -TotEng = -3357.9377 KinEng = 661.6580 Temp = 304.9074 -PotEng = -4019.5957 E_bond = 2.9241 E_angle = 2.8534 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.5802 -E_coul = 14846.0837 E_long = -19649.0371 Press = 603.2871 -Volume = 10718.9435 -SHAKE stats (type/ave/delta) on step 97000 - 3 0.99997 6.59077e-06 - 4 109.47 0.000506784 ----------------- Step 97000 ----- CPU = 272.2561 (sec) ---------------- -TotEng = -3412.0397 KinEng = 647.9118 Temp = 298.5728 -PotEng = -4059.9515 E_bond = 1.2696 E_angle = 3.0585 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.0651 -E_coul = 14875.7264 E_long = -19652.0711 Press = -1219.7350 -Volume = 10776.1918 -SHAKE stats (type/ave/delta) on step 98000 - 3 0.999974 5.19579e-06 - 4 109.47 0.000518367 ----------------- Step 98000 ----- CPU = 275.2128 (sec) ---------------- -TotEng = -3337.5021 KinEng = 687.0503 Temp = 316.6087 -PotEng = -4024.5524 E_bond = 1.0996 E_angle = 4.3927 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.7279 -E_coul = 14878.0550 E_long = -19645.8276 Press = 73.3589 -Volume = 10676.8273 -SHAKE stats (type/ave/delta) on step 99000 - 3 1.00003 6.32491e-06 - 4 109.47 0.00063563 ----------------- Step 99000 ----- CPU = 278.2059 (sec) ---------------- -TotEng = -3328.0146 KinEng = 649.9026 Temp = 299.4902 -PotEng = -3977.9172 E_bond = 2.0342 E_angle = 3.1477 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.0845 -E_coul = 14922.6968 E_long = -19647.8804 Press = -539.3975 -Volume = 11096.8854 -SHAKE stats (type/ave/delta) on step 100000 - 3 1 9.75298e-06 - 4 109.47 0.000815577 ----------------- Step 100000 ----- CPU = 281.0617 (sec) ---------------- -TotEng = -3372.9657 KinEng = 640.7649 Temp = 295.2793 -PotEng = -4013.7306 E_bond = 1.9901 E_angle = 1.4999 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.6520 -E_coul = 14854.1126 E_long = -19649.9852 Press = 652.5221 -Volume = 10762.5477 -SHAKE stats (type/ave/delta) on step 101000 - 3 0.999957 9.4617e-06 - 4 109.47 0.000826798 ----------------- Step 101000 ----- CPU = 283.8633 (sec) ---------------- -TotEng = -3428.8050 KinEng = 646.8846 Temp = 298.0994 -PotEng = -4075.6896 E_bond = 2.0604 E_angle = 1.0113 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.2442 -E_coul = 14780.8208 E_long = -19646.8263 Press = 231.2274 -Volume = 10791.2945 -SHAKE stats (type/ave/delta) on step 102000 - 3 0.999975 8.10774e-06 - 4 109.47 0.000620957 ----------------- Step 102000 ----- CPU = 286.7278 (sec) ---------------- -TotEng = -3376.2437 KinEng = 648.1526 Temp = 298.6837 -PotEng = -4024.3964 E_bond = 1.8760 E_angle = 3.3919 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.1823 -E_coul = 14890.4418 E_long = -19649.2884 Press = -657.4331 -Volume = 10968.6098 -SHAKE stats (type/ave/delta) on step 103000 - 3 1.00003 7.10198e-06 - 4 109.47 0.000681074 ----------------- Step 103000 ----- CPU = 289.5867 (sec) ---------------- -TotEng = -3325.1214 KinEng = 678.9594 Temp = 312.8802 -PotEng = -4004.0808 E_bond = 1.7797 E_angle = 3.0403 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3388 -E_coul = 14895.3586 E_long = -19648.5982 Press = 156.7152 -Volume = 10748.7610 -SHAKE stats (type/ave/delta) on step 104000 - 3 1.00014 1.01374e-05 - 4 109.47 0.000846056 ----------------- Step 104000 ----- CPU = 292.4492 (sec) ---------------- -TotEng = -3347.6427 KinEng = 670.4071 Temp = 308.9392 -PotEng = -4018.0499 E_bond = 2.8129 E_angle = 2.7450 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.6453 -E_coul = 14848.0800 E_long = -19648.3331 Press = 603.9939 -Volume = 10637.3459 -SHAKE stats (type/ave/delta) on step 105000 - 3 0.999922 5.08099e-06 - 4 109.47 0.000765992 ----------------- Step 105000 ----- CPU = 295.2946 (sec) ---------------- -TotEng = -3406.5541 KinEng = 633.4420 Temp = 291.9047 -PotEng = -4039.9961 E_bond = 2.3626 E_angle = 2.3578 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.6806 -E_coul = 14803.4188 E_long = -19650.8159 Press = 731.7231 -Volume = 10916.1667 -SHAKE stats (type/ave/delta) on step 106000 - 3 1.00004 1.25529e-05 - 4 109.47 0.00113512 ----------------- Step 106000 ----- CPU = 298.1668 (sec) ---------------- -TotEng = -3348.6269 KinEng = 665.8581 Temp = 306.8429 -PotEng = -4014.4851 E_bond = 2.5254 E_angle = 2.7949 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.0030 -E_coul = 14851.0461 E_long = -19650.8544 Press = 1065.8139 -Volume = 10433.3981 -SHAKE stats (type/ave/delta) on step 107000 - 3 0.999986 5.12199e-06 - 4 109.47 0.000498485 ----------------- Step 107000 ----- CPU = 300.9961 (sec) ---------------- -TotEng = -3296.0658 KinEng = 655.5517 Temp = 302.0934 -PotEng = -3951.6175 E_bond = 1.9895 E_angle = 3.8799 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.4080 -E_coul = 14953.9251 E_long = -19646.8200 Press = 590.2177 -Volume = 10782.1473 -SHAKE stats (type/ave/delta) on step 108000 - 3 0.999919 3.81769e-06 - 4 109.47 0.000350375 ----------------- Step 108000 ----- CPU = 303.8893 (sec) ---------------- -TotEng = -3339.0905 KinEng = 636.8131 Temp = 293.4582 -PotEng = -3975.9036 E_bond = 2.6585 E_angle = 2.1743 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8048 -E_coul = 14917.1857 E_long = -19648.7268 Press = 142.6356 -Volume = 10700.2265 -SHAKE stats (type/ave/delta) on step 109000 - 3 1.00006 7.36672e-06 - 4 109.47 0.000720406 ----------------- Step 109000 ----- CPU = 306.7383 (sec) ---------------- -TotEng = -3354.7671 KinEng = 645.3234 Temp = 297.3800 -PotEng = -4000.0904 E_bond = 1.7741 E_angle = 1.3439 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.0435 -E_coul = 14860.5906 E_long = -19649.8426 Press = 1033.0898 -Volume = 10658.0672 -SHAKE stats (type/ave/delta) on step 110000 - 3 1.00009 8.7851e-06 - 4 109.47 0.000403342 ----------------- Step 110000 ----- CPU = 309.5650 (sec) ---------------- -TotEng = -3354.3889 KinEng = 660.4018 Temp = 304.3285 -PotEng = -4014.7907 E_bond = 0.7675 E_angle = 2.5278 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.5768 -E_coul = 14917.2851 E_long = -19647.9480 Press = -1029.1293 -Volume = 10819.0167 -SHAKE stats (type/ave/delta) on step 111000 - 3 1.00007 6.02659e-06 - 4 109.47 0.000446882 ----------------- Step 111000 ----- CPU = 312.5543 (sec) ---------------- -TotEng = -3389.3768 KinEng = 614.2951 Temp = 283.0814 -PotEng = -4003.6719 E_bond = 0.9468 E_angle = 4.0070 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7441 -E_coul = 14918.5610 E_long = -19650.9309 Press = -352.7793 -Volume = 10735.6075 -SHAKE stats (type/ave/delta) on step 112000 - 3 1.00002 7.13495e-06 - 4 109.47 0.000657047 ----------------- Step 112000 ----- CPU = 315.4121 (sec) ---------------- -TotEng = -3335.8125 KinEng = 650.3959 Temp = 299.7175 -PotEng = -3986.2083 E_bond = 1.2843 E_angle = 2.4963 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.1745 -E_coul = 14908.6166 E_long = -19645.7800 Press = 354.8442 -Volume = 10742.8070 -SHAKE stats (type/ave/delta) on step 113000 - 3 0.999895 3.58812e-06 - 4 109.47 0.000392844 ----------------- Step 113000 ----- CPU = 318.2444 (sec) ---------------- -TotEng = -3351.5024 KinEng = 667.7221 Temp = 307.7018 -PotEng = -4019.2245 E_bond = 2.3475 E_angle = 2.1195 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7820 -E_coul = 14903.5519 E_long = -19651.0254 Press = -1002.1213 -Volume = 11011.3678 -SHAKE stats (type/ave/delta) on step 114000 - 3 0.999968 4.11216e-06 - 4 109.47 0.000358887 ----------------- Step 114000 ----- CPU = 321.0509 (sec) ---------------- -TotEng = -3287.5283 KinEng = 670.4867 Temp = 308.9758 -PotEng = -3958.0150 E_bond = 1.8651 E_angle = 2.8354 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.7148 -E_coul = 14927.3977 E_long = -19648.8280 Press = 797.5779 -Volume = 10680.0542 -SHAKE stats (type/ave/delta) on step 115000 - 3 1.00008 4.89044e-06 - 4 109.47 0.000416198 ----------------- Step 115000 ----- CPU = 323.9390 (sec) ---------------- -TotEng = -3379.3831 KinEng = 663.0737 Temp = 305.5597 -PotEng = -4042.4568 E_bond = 2.0928 E_angle = 2.0543 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2600 -E_coul = 14843.0433 E_long = -19652.9073 Press = -109.5606 -Volume = 10813.7567 -SHAKE stats (type/ave/delta) on step 116000 - 3 0.999949 6.67338e-06 - 4 109.47 0.000442962 ----------------- Step 116000 ----- CPU = 326.7976 (sec) ---------------- -TotEng = -3408.5080 KinEng = 623.1313 Temp = 287.1533 -PotEng = -4031.6393 E_bond = 3.0068 E_angle = 2.1078 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.4326 -E_coul = 14845.7238 E_long = -19649.9104 Press = -51.3049 -Volume = 10937.1065 -SHAKE stats (type/ave/delta) on step 117000 - 3 0.999984 9.78676e-06 - 4 109.47 0.000761257 ----------------- Step 117000 ----- CPU = 329.7154 (sec) ---------------- -TotEng = -3283.5473 KinEng = 661.3339 Temp = 304.7580 -PotEng = -3944.8812 E_bond = 2.1367 E_angle = 3.0330 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.8745 -E_coul = 15010.0507 E_long = -19647.9762 Press = -933.9449 -Volume = 10854.3014 -SHAKE stats (type/ave/delta) on step 118000 - 3 1.00002 1.08563e-05 - 4 109.47 0.000821757 ----------------- Step 118000 ----- CPU = 332.5940 (sec) ---------------- -TotEng = -3296.2547 KinEng = 652.3693 Temp = 300.6269 -PotEng = -3948.6240 E_bond = 1.8071 E_angle = 2.1744 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1554 -E_coul = 14946.1368 E_long = -19647.8977 Press = 488.5647 -Volume = 10917.2500 -SHAKE stats (type/ave/delta) on step 119000 - 3 1.00011 9.19604e-06 - 4 109.47 0.00104005 ----------------- Step 119000 ----- CPU = 335.4722 (sec) ---------------- -TotEng = -3315.2194 KinEng = 669.8728 Temp = 308.6929 -PotEng = -3985.0922 E_bond = 3.3797 E_angle = 3.1031 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.1216 -E_coul = 14889.9364 E_long = -19649.6330 Press = 135.2995 -Volume = 11099.6605 -SHAKE stats (type/ave/delta) on step 120000 - 3 0.999958 1.31838e-05 - 4 109.47 0.00075364 ----------------- Step 120000 ----- CPU = 338.4511 (sec) ---------------- -TotEng = -3402.1577 KinEng = 642.9026 Temp = 296.2644 -PotEng = -4045.0603 E_bond = 1.9016 E_angle = 4.4790 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.4532 -E_coul = 14827.6826 E_long = -19649.5768 Press = 253.0993 -Volume = 10684.7272 -SHAKE stats (type/ave/delta) on step 121000 - 3 1.00002 1.31206e-05 - 4 109.47 0.00156765 ----------------- Step 121000 ----- CPU = 341.3753 (sec) ---------------- -TotEng = -3358.2161 KinEng = 661.4761 Temp = 304.8235 -PotEng = -4019.6922 E_bond = 2.0425 E_angle = 4.0841 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1553 -E_coul = 14863.1493 E_long = -19648.1234 Press = 133.5763 -Volume = 10752.8225 -SHAKE stats (type/ave/delta) on step 122000 - 3 0.999976 1.39821e-05 - 4 109.47 0.00146379 ----------------- Step 122000 ----- CPU = 344.3216 (sec) ---------------- -TotEng = -3412.2848 KinEng = 630.4846 Temp = 290.5419 -PotEng = -4042.7694 E_bond = 1.6751 E_angle = 3.0828 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.1837 -E_coul = 14796.2420 E_long = -19650.9529 Press = 1362.4039 -Volume = 10521.9255 -SHAKE stats (type/ave/delta) on step 123000 - 3 1.00003 5.01466e-06 - 4 109.47 0.000477134 ----------------- Step 123000 ----- CPU = 347.4180 (sec) ---------------- -TotEng = -3298.1104 KinEng = 659.8172 Temp = 304.0591 -PotEng = -3957.9276 E_bond = 1.1142 E_angle = 2.0119 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.7336 -E_coul = 14887.2972 E_long = -19647.0845 Press = 1568.8728 -Volume = 10710.7699 -SHAKE stats (type/ave/delta) on step 124000 - 3 0.999967 3.97737e-06 - 4 109.47 0.000389807 ----------------- Step 124000 ----- CPU = 350.3575 (sec) ---------------- -TotEng = -3380.9106 KinEng = 655.9856 Temp = 302.2934 -PotEng = -4036.8962 E_bond = 0.9641 E_angle = 3.1990 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.2674 -E_coul = 14834.6126 E_long = -19649.9393 Press = 91.6377 -Volume = 10838.4261 -SHAKE stats (type/ave/delta) on step 125000 - 3 1.00009 5.42587e-06 - 4 109.47 0.000636644 ----------------- Step 125000 ----- CPU = 353.2977 (sec) ---------------- -TotEng = -3310.5518 KinEng = 668.0750 Temp = 307.8644 -PotEng = -3978.6268 E_bond = 1.1085 E_angle = 2.0047 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.6991 -E_coul = 14903.3071 E_long = -19649.7462 Press = 921.0017 -Volume = 10610.5443 -SHAKE stats (type/ave/delta) on step 126000 - 3 0.99995 7.29462e-06 - 4 109.47 0.000745187 ----------------- Step 126000 ----- CPU = 356.1143 (sec) ---------------- -TotEng = -3336.2063 KinEng = 665.9103 Temp = 306.8669 -PotEng = -4002.1165 E_bond = 2.0266 E_angle = 2.9695 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.2295 -E_coul = 14907.1441 E_long = -19649.4863 Press = -163.9683 -Volume = 10951.0163 -SHAKE stats (type/ave/delta) on step 127000 - 3 1.00007 4.30718e-06 - 4 109.47 0.000404014 ----------------- Step 127000 ----- CPU = 358.8681 (sec) ---------------- -TotEng = -3311.0276 KinEng = 691.2990 Temp = 318.5666 -PotEng = -4002.3266 E_bond = 2.8244 E_angle = 2.9947 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.5884 -E_coul = 14866.7273 E_long = -19648.4614 Press = 662.3098 -Volume = 10807.4695 -SHAKE stats (type/ave/delta) on step 128000 - 3 0.999982 7.13464e-06 - 4 109.47 0.000597511 ----------------- Step 128000 ----- CPU = 361.7496 (sec) ---------------- -TotEng = -3352.7710 KinEng = 644.6757 Temp = 297.0815 -PotEng = -3997.4468 E_bond = 2.2142 E_angle = 2.2022 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.0954 -E_coul = 14882.7711 E_long = -19648.7296 Press = 363.9664 -Volume = 10888.0054 -SHAKE stats (type/ave/delta) on step 129000 - 3 0.99993 4.0985e-06 - 4 109.47 0.000372172 ----------------- Step 129000 ----- CPU = 364.7123 (sec) ---------------- -TotEng = -3351.8619 KinEng = 641.2956 Temp = 295.5239 -PotEng = -3993.1576 E_bond = 1.6266 E_angle = 2.8503 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.7966 -E_coul = 14834.6614 E_long = -19651.0925 Press = 1127.5247 -Volume = 10791.4772 -SHAKE stats (type/ave/delta) on step 130000 - 3 1.00001 4.08038e-06 - 4 109.47 0.000342904 ----------------- Step 130000 ----- CPU = 367.5316 (sec) ---------------- -TotEng = -3399.6920 KinEng = 646.4035 Temp = 297.8777 -PotEng = -4046.0955 E_bond = 2.3509 E_angle = 3.7676 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.5704 -E_coul = 14839.4612 E_long = -19648.2455 Press = -308.9786 -Volume = 10853.7158 -SHAKE stats (type/ave/delta) on step 131000 - 3 1.00008 4.33291e-06 - 4 109.47 0.000410654 ----------------- Step 131000 ----- CPU = 370.3582 (sec) ---------------- -TotEng = -3344.2868 KinEng = 634.1110 Temp = 292.2131 -PotEng = -3978.3978 E_bond = 1.8194 E_angle = 2.3636 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.8479 -E_coul = 14872.6584 E_long = -19646.0873 Press = 837.2342 -Volume = 10872.9023 -SHAKE stats (type/ave/delta) on step 132000 - 3 0.99995 6.33458e-06 - 4 109.47 0.000485982 ----------------- Step 132000 ----- CPU = 373.2135 (sec) ---------------- -TotEng = -3372.7870 KinEng = 640.2160 Temp = 295.0264 -PotEng = -4013.0029 E_bond = 1.3283 E_angle = 1.9444 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.2831 -E_coul = 14817.0276 E_long = -19649.5864 Press = 1729.0361 -Volume = 10653.4629 -SHAKE stats (type/ave/delta) on step 133000 - 3 0.999927 1.35528e-05 - 4 109.47 0.00156091 ----------------- Step 133000 ----- CPU = 376.0736 (sec) ---------------- -TotEng = -3333.4193 KinEng = 641.8132 Temp = 295.7624 -PotEng = -3975.2325 E_bond = 2.4822 E_angle = 0.8728 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.2895 -E_coul = 14936.5572 E_long = -19648.4342 Press = -506.6968 -Volume = 11052.3324 -SHAKE stats (type/ave/delta) on step 134000 - 3 0.999845 7.44533e-06 - 4 109.47 0.000984331 ----------------- Step 134000 ----- CPU = 378.8744 (sec) ---------------- -TotEng = -3428.9523 KinEng = 627.1701 Temp = 289.0145 -PotEng = -4056.1223 E_bond = 1.3941 E_angle = 2.1856 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.7932 -E_coul = 14832.3333 E_long = -19647.8285 Press = -105.2403 -Volume = 10744.5576 -SHAKE stats (type/ave/delta) on step 135000 - 3 1.00007 1.3242e-05 - 4 109.47 0.00126451 ----------------- Step 135000 ----- CPU = 381.8629 (sec) ---------------- -TotEng = -3365.7241 KinEng = 661.5519 Temp = 304.8585 -PotEng = -4027.2760 E_bond = 0.9509 E_angle = 2.1174 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.3858 -E_coul = 14869.8016 E_long = -19649.5317 Press = -182.0388 -Volume = 10836.7808 -SHAKE stats (type/ave/delta) on step 136000 - 3 1.00003 6.33576e-06 - 4 109.47 0.000487276 ----------------- Step 136000 ----- CPU = 384.6866 (sec) ---------------- -TotEng = -3316.3337 KinEng = 645.5406 Temp = 297.4801 -PotEng = -3961.8743 E_bond = 1.7902 E_angle = 1.6367 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.6286 -E_coul = 14928.9169 E_long = -19649.8467 Press = 333.1572 -Volume = 10888.0017 -SHAKE stats (type/ave/delta) on step 137000 - 3 0.999912 1.05831e-05 - 4 109.47 0.00118487 ----------------- Step 137000 ----- CPU = 387.5048 (sec) ---------------- -TotEng = -3415.6512 KinEng = 608.8554 Temp = 280.5747 -PotEng = -4024.5066 E_bond = 1.1703 E_angle = 3.0160 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.1438 -E_coul = 14880.5243 E_long = -19648.3611 Press = -477.4920 -Volume = 10809.3650 -SHAKE stats (type/ave/delta) on step 138000 - 3 1.00009 5.60874e-06 - 4 109.47 0.000541721 ----------------- Step 138000 ----- CPU = 390.2782 (sec) ---------------- -TotEng = -3374.5214 KinEng = 643.4511 Temp = 296.5172 -PotEng = -4017.9725 E_bond = 1.6446 E_angle = 3.6487 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.9833 -E_coul = 14869.3790 E_long = -19649.6281 Press = 75.3486 -Volume = 10746.7869 -SHAKE stats (type/ave/delta) on step 139000 - 3 0.99993 4.42581e-06 - 4 109.47 0.000360954 ----------------- Step 139000 ----- CPU = 393.0645 (sec) ---------------- -TotEng = -3438.6783 KinEng = 615.7623 Temp = 283.7575 -PotEng = -4054.4406 E_bond = 3.5905 E_angle = 2.2099 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.9253 -E_coul = 14831.3563 E_long = -19648.5226 Press = -610.8051 -Volume = 10800.6019 -SHAKE stats (type/ave/delta) on step 140000 - 3 1.00004 9.11876e-06 - 4 109.47 0.000732383 ----------------- Step 140000 ----- CPU = 395.8889 (sec) ---------------- -TotEng = -3317.1708 KinEng = 660.0530 Temp = 304.1677 -PotEng = -3977.2239 E_bond = 1.7952 E_angle = 3.1246 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.5720 -E_coul = 14875.9529 E_long = -19649.6686 Press = 780.6966 -Volume = 10879.1498 -SHAKE stats (type/ave/delta) on step 141000 - 3 1.00014 3.76106e-06 - 4 109.47 0.000401348 ----------------- Step 141000 ----- CPU = 398.6401 (sec) ---------------- -TotEng = -3395.2103 KinEng = 633.6753 Temp = 292.0123 -PotEng = -4028.8856 E_bond = 1.2727 E_angle = 2.0187 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.7413 -E_coul = 14882.9956 E_long = -19650.9139 Press = -698.7496 -Volume = 10972.6122 -SHAKE stats (type/ave/delta) on step 142000 - 3 1.00007 4.14381e-06 - 4 109.47 0.000365239 ----------------- Step 142000 ----- CPU = 401.4117 (sec) ---------------- -TotEng = -3366.8351 KinEng = 656.6461 Temp = 302.5977 -PotEng = -4023.4812 E_bond = 0.8123 E_angle = 2.5082 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.6978 -E_coul = 14803.8860 E_long = -19649.3855 Press = 1446.4985 -Volume = 10760.7112 -SHAKE stats (type/ave/delta) on step 143000 - 3 1.00001 5.39374e-06 - 4 109.47 0.000559923 ----------------- Step 143000 ----- CPU = 404.2265 (sec) ---------------- -TotEng = -3318.0999 KinEng = 661.2403 Temp = 304.7149 -PotEng = -3979.3402 E_bond = 1.7063 E_angle = 2.8734 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.3661 -E_coul = 14893.1256 E_long = -19649.4115 Press = 644.5618 -Volume = 10847.7284 -SHAKE stats (type/ave/delta) on step 144000 - 3 0.999926 8.96991e-06 - 4 109.47 0.000826247 ----------------- Step 144000 ----- CPU = 407.1079 (sec) ---------------- -TotEng = -3367.6065 KinEng = 663.7206 Temp = 305.8579 -PotEng = -4031.3271 E_bond = 2.5585 E_angle = 2.9059 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.4973 -E_coul = 14819.5269 E_long = -19652.8157 Press = 807.1259 -Volume = 10844.6772 -SHAKE stats (type/ave/delta) on step 145000 - 3 0.999966 4.72104e-06 - 4 109.47 0.000406895 ----------------- Step 145000 ----- CPU = 409.9807 (sec) ---------------- -TotEng = -3363.1310 KinEng = 647.4227 Temp = 298.3474 -PotEng = -4010.5537 E_bond = 4.2644 E_angle = 1.7813 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.8629 -E_coul = 14865.3827 E_long = -19649.8449 Press = -228.6055 -Volume = 10946.4158 -SHAKE stats (type/ave/delta) on step 146000 - 3 0.999922 5.68648e-06 - 4 109.47 0.000444461 ----------------- Step 146000 ----- CPU = 412.9306 (sec) ---------------- -TotEng = -3388.9402 KinEng = 634.7987 Temp = 292.5299 -PotEng = -4023.7389 E_bond = 1.3428 E_angle = 4.7655 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5848 -E_coul = 14872.2345 E_long = -19650.6665 Press = -407.6983 -Volume = 10897.8798 -SHAKE stats (type/ave/delta) on step 147000 - 3 1.00006 9.06832e-06 - 4 109.47 0.000782622 ----------------- Step 147000 ----- CPU = 415.7935 (sec) ---------------- -TotEng = -3372.5911 KinEng = 648.2524 Temp = 298.7298 -PotEng = -4020.8436 E_bond = 2.3788 E_angle = 2.8823 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3657 -E_coul = 14894.5418 E_long = -19650.0122 Press = -641.1690 -Volume = 10804.9997 -SHAKE stats (type/ave/delta) on step 148000 - 3 1.00005 6.36185e-06 - 4 109.47 0.000489756 ----------------- Step 148000 ----- CPU = 418.6001 (sec) ---------------- -TotEng = -3351.2945 KinEng = 663.4155 Temp = 305.7173 -PotEng = -4014.7101 E_bond = 1.5541 E_angle = 4.2408 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.7845 -E_coul = 14895.2332 E_long = -19648.5227 Press = -713.3418 -Volume = 10820.7555 -SHAKE stats (type/ave/delta) on step 149000 - 3 0.999979 3.95698e-06 - 4 109.47 0.000376081 ----------------- Step 149000 ----- CPU = 421.3873 (sec) ---------------- -TotEng = -3346.1959 KinEng = 664.8123 Temp = 306.3609 -PotEng = -4011.0081 E_bond = 3.2804 E_angle = 2.1136 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.5986 -E_coul = 14861.5777 E_long = -19651.5784 Press = -11.5196 -Volume = 10882.8894 -SHAKE stats (type/ave/delta) on step 150000 - 3 1.00007 4.16847e-06 - 4 109.47 0.000373606 ----------------- Step 150000 ----- CPU = 424.2702 (sec) ---------------- -TotEng = -3360.9602 KinEng = 626.0637 Temp = 288.5047 -PotEng = -3987.0239 E_bond = 3.3454 E_angle = 2.6133 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.6336 -E_coul = 14893.2132 E_long = -19646.8293 Press = 116.7254 -Volume = 10905.9003 -SHAKE stats (type/ave/delta) on step 151000 - 3 1.00004 1.30514e-05 - 4 109.47 0.00106338 ----------------- Step 151000 ----- CPU = 427.1219 (sec) ---------------- -TotEng = -3357.2064 KinEng = 648.1108 Temp = 298.6645 -PotEng = -4005.3173 E_bond = 2.6087 E_angle = 4.9465 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9291 -E_coul = 14888.8226 E_long = -19647.6241 Press = -435.2689 -Volume = 10956.7062 -SHAKE stats (type/ave/delta) on step 152000 - 3 0.999988 3.63235e-06 - 4 109.47 0.000378773 ----------------- Step 152000 ----- CPU = 429.9736 (sec) ---------------- -TotEng = -3366.6833 KinEng = 640.7018 Temp = 295.2503 -PotEng = -4007.3852 E_bond = 2.5931 E_angle = 4.1481 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 813.0516 -E_coul = 14820.2543 E_long = -19647.4322 Press = 1252.3695 -Volume = 10761.0608 -SHAKE stats (type/ave/delta) on step 153000 - 3 0.99999 1.18265e-05 - 4 109.47 0.00122796 ----------------- Step 153000 ----- CPU = 432.7753 (sec) ---------------- -TotEng = -3308.9375 KinEng = 664.8192 Temp = 306.3641 -PotEng = -3973.7567 E_bond = 1.4978 E_angle = 2.8252 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.8637 -E_coul = 14950.9384 E_long = -19646.8818 Press = -158.1065 -Volume = 10718.3716 -SHAKE stats (type/ave/delta) on step 154000 - 3 0.999971 4.90208e-06 - 4 109.47 0.00046577 ----------------- Step 154000 ----- CPU = 435.6352 (sec) ---------------- -TotEng = -3381.6757 KinEng = 629.6654 Temp = 290.1644 -PotEng = -4011.3411 E_bond = 2.0120 E_angle = 2.1582 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.2914 -E_coul = 14886.6181 E_long = -19648.4208 Press = -207.8094 -Volume = 10813.6902 -SHAKE stats (type/ave/delta) on step 155000 - 3 1.00014 9.85129e-06 - 4 109.47 0.000686275 ----------------- Step 155000 ----- CPU = 438.5049 (sec) ---------------- -TotEng = -3308.4686 KinEng = 703.2829 Temp = 324.0891 -PotEng = -4011.7515 E_bond = 3.7407 E_angle = 5.1863 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.2712 -E_coul = 14818.9903 E_long = -19647.9401 Press = 606.6825 -Volume = 10975.1780 -SHAKE stats (type/ave/delta) on step 156000 - 3 1.00001 4.96894e-06 - 4 109.47 0.000504239 ----------------- Step 156000 ----- CPU = 441.5420 (sec) ---------------- -TotEng = -3355.6833 KinEng = 660.7024 Temp = 304.4670 -PotEng = -4016.3857 E_bond = 4.0138 E_angle = 3.9287 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.5701 -E_coul = 14885.6876 E_long = -19649.5860 Press = -443.0860 -Volume = 10935.8670 -SHAKE stats (type/ave/delta) on step 157000 - 3 0.999999 5.84259e-06 - 4 109.47 0.000672126 ----------------- Step 157000 ----- CPU = 444.3503 (sec) ---------------- -TotEng = -3391.9629 KinEng = 626.0699 Temp = 288.5075 -PotEng = -4018.0328 E_bond = 2.4217 E_angle = 4.1145 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.1254 -E_coul = 14834.0988 E_long = -19645.7933 Press = 85.9101 -Volume = 10938.8479 -SHAKE stats (type/ave/delta) on step 158000 - 3 1.00015 1.22356e-05 - 4 109.47 0.00111328 ----------------- Step 158000 ----- CPU = 447.2166 (sec) ---------------- -TotEng = -3270.1383 KinEng = 666.1550 Temp = 306.9797 -PotEng = -3936.2933 E_bond = 7.4240 E_angle = 4.3334 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1171 -E_coul = 14956.0884 E_long = -19648.2562 Press = 719.6416 -Volume = 10778.0284 -SHAKE stats (type/ave/delta) on step 159000 - 3 0.999855 1.06391e-05 - 4 109.47 0.000944476 ----------------- Step 159000 ----- CPU = 449.9883 (sec) ---------------- -TotEng = -3360.7954 KinEng = 642.2085 Temp = 295.9446 -PotEng = -4003.0039 E_bond = 4.5873 E_angle = 4.2517 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0479 -E_coul = 14877.1313 E_long = -19645.0221 Press = -500.8303 -Volume = 10946.5130 -SHAKE stats (type/ave/delta) on step 160000 - 3 1.00002 5.38479e-06 - 4 109.47 0.000465828 ----------------- Step 160000 ----- CPU = 452.8063 (sec) ---------------- -TotEng = -3366.5632 KinEng = 639.1064 Temp = 294.5150 -PotEng = -4005.6696 E_bond = 2.1337 E_angle = 5.7508 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.3357 -E_coul = 14854.6193 E_long = -19650.5090 Press = 567.0527 -Volume = 10813.2235 -SHAKE stats (type/ave/delta) on step 161000 - 3 1.00001 6.22225e-06 - 4 109.47 0.000673283 ----------------- Step 161000 ----- CPU = 455.6015 (sec) ---------------- -TotEng = -3405.1737 KinEng = 664.9182 Temp = 306.4097 -PotEng = -4070.0919 E_bond = 3.8302 E_angle = 3.8066 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.2219 -E_coul = 14791.8774 E_long = -19648.8280 Press = 120.9195 -Volume = 10787.8068 -SHAKE stats (type/ave/delta) on step 162000 - 3 0.999781 1.14142e-05 - 4 109.47 0.00137064 ----------------- Step 162000 ----- CPU = 458.4733 (sec) ---------------- -TotEng = -3319.0412 KinEng = 657.5405 Temp = 303.0099 -PotEng = -3976.5818 E_bond = 4.3882 E_angle = 3.1552 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5127 -E_coul = 14920.4579 E_long = -19649.0958 Press = 235.6901 -Volume = 10879.2516 -SHAKE stats (type/ave/delta) on step 163000 - 3 0.999853 4.92631e-06 - 4 109.47 0.000467988 ----------------- Step 163000 ----- CPU = 461.3210 (sec) ---------------- -TotEng = -3322.5029 KinEng = 666.8716 Temp = 307.3099 -PotEng = -3989.3745 E_bond = 3.1016 E_angle = 4.0560 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4231 -E_coul = 14892.4036 E_long = -19648.3588 Press = 352.6104 -Volume = 10767.7260 -SHAKE stats (type/ave/delta) on step 164000 - 3 0.999958 4.84595e-06 - 4 109.47 0.000346712 ----------------- Step 164000 ----- CPU = 464.1309 (sec) ---------------- -TotEng = -3356.7181 KinEng = 642.5990 Temp = 296.1245 -PotEng = -3999.3172 E_bond = 6.2999 E_angle = 3.2443 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.2856 -E_coul = 14831.0204 E_long = -19647.1674 Press = 684.8848 -Volume = 10870.4946 -SHAKE stats (type/ave/delta) on step 165000 - 3 1.00011 4.76015e-06 - 4 109.47 0.000471125 ----------------- Step 165000 ----- CPU = 467.0843 (sec) ---------------- -TotEng = -3400.3435 KinEng = 635.3870 Temp = 292.8011 -PotEng = -4035.7305 E_bond = 2.0425 E_angle = 4.5171 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8586 -E_coul = 14854.8063 E_long = -19649.9549 Press = -14.4934 -Volume = 10781.1342 -SHAKE stats (type/ave/delta) on step 166000 - 3 1.00002 1.05397e-05 - 4 109.47 0.0013096 ----------------- Step 166000 ----- CPU = 469.9978 (sec) ---------------- -TotEng = -3381.5103 KinEng = 661.7364 Temp = 304.9435 -PotEng = -4043.2467 E_bond = 1.7213 E_angle = 3.6799 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7510 -E_coul = 14833.0702 E_long = -19649.4692 Press = -132.8964 -Volume = 10943.7497 -SHAKE stats (type/ave/delta) on step 167000 - 3 1.00003 3.96149e-06 - 4 109.47 0.000354541 ----------------- Step 167000 ----- CPU = 472.9328 (sec) ---------------- -TotEng = -3382.5886 KinEng = 656.3248 Temp = 302.4497 -PotEng = -4038.9134 E_bond = 2.7113 E_angle = 2.7869 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.5403 -E_coul = 14851.9555 E_long = -19646.9075 Press = -535.6958 -Volume = 10988.5721 -SHAKE stats (type/ave/delta) on step 168000 - 3 1 3.86783e-06 - 4 109.47 0.000343873 ----------------- Step 168000 ----- CPU = 475.6888 (sec) ---------------- -TotEng = -3323.8134 KinEng = 674.6785 Temp = 310.9075 -PotEng = -3998.4919 E_bond = 4.2913 E_angle = 2.9879 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.4156 -E_coul = 14903.3512 E_long = -19651.5378 Press = 83.6382 -Volume = 10699.6339 -SHAKE stats (type/ave/delta) on step 169000 - 3 1.00006 7.00205e-06 - 4 109.47 0.000699791 ----------------- Step 169000 ----- CPU = 478.5111 (sec) ---------------- -TotEng = -3461.4633 KinEng = 619.4801 Temp = 285.4708 -PotEng = -4080.9434 E_bond = 1.7451 E_angle = 4.7411 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 843.9077 -E_coul = 14717.8319 E_long = -19649.1691 Press = 1229.8643 -Volume = 10781.4914 -SHAKE stats (type/ave/delta) on step 170000 - 3 1 5.39376e-06 - 4 109.47 0.000674067 ----------------- Step 170000 ----- CPU = 481.3298 (sec) ---------------- -TotEng = -3349.5712 KinEng = 665.1564 Temp = 306.5195 -PotEng = -4014.7276 E_bond = 2.3987 E_angle = 5.1528 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.4772 -E_coul = 14879.6861 E_long = -19650.4424 Press = -110.1543 -Volume = 10813.1106 -SHAKE stats (type/ave/delta) on step 171000 - 3 1.00008 4.69246e-06 - 4 109.47 0.000387361 ----------------- Step 171000 ----- CPU = 484.1609 (sec) ---------------- -TotEng = -3407.6162 KinEng = 639.7903 Temp = 294.8302 -PotEng = -4047.4065 E_bond = 1.7437 E_angle = 4.6063 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.2680 -E_coul = 14868.3609 E_long = -19650.3853 Press = -1086.9516 -Volume = 10944.2745 -SHAKE stats (type/ave/delta) on step 172000 - 3 1.00004 7.91088e-06 - 4 109.47 0.00073022 ----------------- Step 172000 ----- CPU = 486.9918 (sec) ---------------- -TotEng = -3323.5308 KinEng = 636.7179 Temp = 293.4144 -PotEng = -3960.2487 E_bond = 5.8167 E_angle = 2.9217 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.8304 -E_coul = 14891.8083 E_long = -19647.6257 Press = 639.0551 -Volume = 11169.6696 -SHAKE stats (type/ave/delta) on step 173000 - 3 1.00005 1.69305e-05 - 4 109.47 0.00113597 ----------------- Step 173000 ----- CPU = 489.8023 (sec) ---------------- -TotEng = -3359.5374 KinEng = 645.9471 Temp = 297.6674 -PotEng = -4005.4846 E_bond = 4.0073 E_angle = 3.9895 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.8045 -E_coul = 14882.2495 E_long = -19650.5353 Press = -148.0193 -Volume = 11054.7705 -SHAKE stats (type/ave/delta) on step 174000 - 3 0.999958 3.48992e-06 - 4 109.47 0.000369613 ----------------- Step 174000 ----- CPU = 492.6193 (sec) ---------------- -TotEng = -3353.2452 KinEng = 685.6374 Temp = 315.9576 -PotEng = -4038.8826 E_bond = 2.6406 E_angle = 4.0627 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.2627 -E_coul = 14873.2560 E_long = -19650.1045 Press = -591.1497 -Volume = 10873.9607 -SHAKE stats (type/ave/delta) on step 175000 - 3 0.999971 3.78085e-06 - 4 109.47 0.000375923 ----------------- Step 175000 ----- CPU = 495.4571 (sec) ---------------- -TotEng = -3361.6846 KinEng = 666.6370 Temp = 307.2018 -PotEng = -4028.3216 E_bond = 5.7084 E_angle = 4.5399 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 817.6078 -E_coul = 14792.7533 E_long = -19648.9311 Press = 1416.1106 -Volume = 10672.7540 -SHAKE stats (type/ave/delta) on step 176000 - 3 1.00002 5.84469e-06 - 4 109.47 0.000513454 ----------------- Step 176000 ----- CPU = 498.3004 (sec) ---------------- -TotEng = -3346.1688 KinEng = 647.1041 Temp = 298.2006 -PotEng = -3993.2729 E_bond = 7.5713 E_angle = 3.5178 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.8986 -E_coul = 14928.8066 E_long = -19652.0672 Press = -628.9236 -Volume = 10995.9604 -SHAKE stats (type/ave/delta) on step 177000 - 3 1.00007 4.44462e-06 - 4 109.47 0.000442066 ----------------- Step 177000 ----- CPU = 501.1011 (sec) ---------------- -TotEng = -3394.1907 KinEng = 660.1516 Temp = 304.2132 -PotEng = -4054.3423 E_bond = 2.5959 E_angle = 5.6859 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.9653 -E_coul = 14788.6648 E_long = -19646.2542 Press = -114.6074 -Volume = 11178.4924 -SHAKE stats (type/ave/delta) on step 178000 - 3 1.00009 1.11355e-05 - 4 109.47 0.000821984 ----------------- Step 178000 ----- CPU = 503.9511 (sec) ---------------- -TotEng = -3331.2139 KinEng = 662.7695 Temp = 305.4195 -PotEng = -3993.9834 E_bond = 3.6704 E_angle = 3.4503 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.4285 -E_coul = 14869.1797 E_long = -19648.7123 Press = 1130.2103 -Volume = 10572.9596 -SHAKE stats (type/ave/delta) on step 179000 - 3 0.999997 4.14248e-06 - 4 109.47 0.000390946 ----------------- Step 179000 ----- CPU = 506.9704 (sec) ---------------- -TotEng = -3341.6872 KinEng = 668.3532 Temp = 307.9926 -PotEng = -4010.0404 E_bond = 2.8992 E_angle = 2.3141 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.3851 -E_coul = 14892.8858 E_long = -19649.5246 Press = -270.9834 -Volume = 10724.1440 -SHAKE stats (type/ave/delta) on step 180000 - 3 1.00011 3.75722e-06 - 4 109.47 0.000379465 ----------------- Step 180000 ----- CPU = 509.8427 (sec) ---------------- -TotEng = -3366.5997 KinEng = 666.9737 Temp = 307.3570 -PotEng = -4033.5734 E_bond = 2.1157 E_angle = 2.5244 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.1644 -E_coul = 14813.8418 E_long = -19651.2197 Press = 623.8128 -Volume = 10762.4335 -SHAKE stats (type/ave/delta) on step 181000 - 3 0.999863 3.70455e-06 - 4 109.47 0.000391085 ----------------- Step 181000 ----- CPU = 512.6390 (sec) ---------------- -TotEng = -3330.8343 KinEng = 635.2548 Temp = 292.7401 -PotEng = -3966.0891 E_bond = 2.7289 E_angle = 4.3942 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.5692 -E_coul = 14966.9904 E_long = -19649.7718 Press = -747.3597 -Volume = 11090.5070 -SHAKE stats (type/ave/delta) on step 182000 - 3 0.999931 1.46646e-05 - 4 109.47 0.00145182 ----------------- Step 182000 ----- CPU = 515.4055 (sec) ---------------- -TotEng = -3344.0330 KinEng = 667.4476 Temp = 307.5753 -PotEng = -4011.4807 E_bond = 3.6664 E_angle = 5.3966 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1396 -E_coul = 14898.0227 E_long = -19649.7061 Press = -567.1677 -Volume = 11044.8466 -SHAKE stats (type/ave/delta) on step 183000 - 3 1.00002 1.18153e-05 - 4 109.47 0.000628352 ----------------- Step 183000 ----- CPU = 518.2471 (sec) ---------------- -TotEng = -3340.1773 KinEng = 665.2160 Temp = 306.5470 -PotEng = -4005.3933 E_bond = 2.1244 E_angle = 6.1628 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.7607 -E_coul = 14925.8553 E_long = -19648.2965 Press = -589.3159 -Volume = 10703.3279 -SHAKE stats (type/ave/delta) on step 184000 - 3 1.00005 8.52875e-06 - 4 109.47 0.000878587 ----------------- Step 184000 ----- CPU = 521.0532 (sec) ---------------- -TotEng = -3271.3435 KinEng = 695.4975 Temp = 320.5014 -PotEng = -3966.8409 E_bond = 3.1405 E_angle = 6.4107 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.9345 -E_coul = 14948.4673 E_long = -19651.7939 Press = -303.0966 -Volume = 10971.5940 -SHAKE stats (type/ave/delta) on step 185000 - 3 0.999964 5.35612e-06 - 4 109.47 0.000509102 ----------------- Step 185000 ----- CPU = 523.8909 (sec) ---------------- -TotEng = -3378.9136 KinEng = 639.0441 Temp = 294.4863 -PotEng = -4017.9577 E_bond = 2.4923 E_angle = 5.7079 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.6160 -E_coul = 14827.1779 E_long = -19647.9517 Press = 314.4065 -Volume = 10918.2679 -SHAKE stats (type/ave/delta) on step 186000 - 3 1.00011 8.69381e-06 - 4 109.47 0.000720818 ----------------- Step 186000 ----- CPU = 526.6461 (sec) ---------------- -TotEng = -3384.6295 KinEng = 662.6576 Temp = 305.3680 -PotEng = -4047.2871 E_bond = 5.9882 E_angle = 5.2242 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.0524 -E_coul = 14787.1593 E_long = -19648.7112 Press = 660.9131 -Volume = 10801.6208 -SHAKE stats (type/ave/delta) on step 187000 - 3 0.999985 1.1111e-05 - 4 109.47 0.00128569 ----------------- Step 187000 ----- CPU = 529.3975 (sec) ---------------- -TotEng = -3325.9669 KinEng = 611.5803 Temp = 281.8304 -PotEng = -3937.5472 E_bond = 2.1214 E_angle = 4.5050 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5919 -E_coul = 14952.5713 E_long = -19650.3367 Press = 636.0016 -Volume = 10829.6709 -SHAKE stats (type/ave/delta) on step 188000 - 3 0.999962 6.23831e-06 - 4 109.47 0.000522223 ----------------- Step 188000 ----- CPU = 532.1564 (sec) ---------------- -TotEng = -3355.3212 KinEng = 648.9006 Temp = 299.0285 -PotEng = -4004.2219 E_bond = 3.8785 E_angle = 5.5144 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7923 -E_coul = 14921.6145 E_long = -19651.0215 Press = -492.9051 -Volume = 10638.0611 -SHAKE stats (type/ave/delta) on step 189000 - 3 1 6.53175e-06 - 4 109.47 0.000566967 ----------------- Step 189000 ----- CPU = 535.0676 (sec) ---------------- -TotEng = -3345.9834 KinEng = 646.4622 Temp = 297.9048 -PotEng = -3992.4457 E_bond = 2.6449 E_angle = 4.5441 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.7523 -E_coul = 14906.5084 E_long = -19648.8954 Press = 175.1026 -Volume = 10652.1734 -SHAKE stats (type/ave/delta) on step 190000 - 3 1.00007 1.25712e-05 - 4 109.47 0.000909027 ----------------- Step 190000 ----- CPU = 538.0574 (sec) ---------------- -TotEng = -3389.1440 KinEng = 651.4490 Temp = 300.2028 -PotEng = -4040.5930 E_bond = 1.8689 E_angle = 6.2687 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.9913 -E_coul = 14827.5538 E_long = -19650.2756 Press = 134.3224 -Volume = 10900.1081 -SHAKE stats (type/ave/delta) on step 191000 - 3 0.999947 8.41908e-06 - 4 109.47 0.00126922 ----------------- Step 191000 ----- CPU = 540.9224 (sec) ---------------- -TotEng = -3359.0558 KinEng = 634.0611 Temp = 292.1900 -PotEng = -3993.1168 E_bond = 2.4072 E_angle = 5.8683 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.5481 -E_coul = 14942.8832 E_long = -19647.8237 Press = -1374.8003 -Volume = 11109.3614 -SHAKE stats (type/ave/delta) on step 192000 - 3 1.00001 6.21202e-06 - 4 109.47 0.000460176 ----------------- Step 192000 ----- CPU = 543.7399 (sec) ---------------- -TotEng = -3319.9059 KinEng = 652.8817 Temp = 300.8630 -PotEng = -3972.7876 E_bond = 2.4704 E_angle = 3.5686 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1764 -E_coul = 14928.7105 E_long = -19650.7135 Press = 109.0262 -Volume = 11022.8011 -SHAKE stats (type/ave/delta) on step 193000 - 3 1.00013 5.65861e-06 - 4 109.47 0.000563803 ----------------- Step 193000 ----- CPU = 546.5804 (sec) ---------------- -TotEng = -3295.7079 KinEng = 679.8221 Temp = 313.2778 -PotEng = -3975.5300 E_bond = 4.0844 E_angle = 2.3172 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.8100 -E_coul = 14904.1830 E_long = -19647.9246 Press = 455.4750 -Volume = 10782.8661 -SHAKE stats (type/ave/delta) on step 194000 - 3 1.00005 4.98113e-06 - 4 109.47 0.000401885 ----------------- Step 194000 ----- CPU = 549.4132 (sec) ---------------- -TotEng = -3376.7680 KinEng = 641.2472 Temp = 295.5016 -PotEng = -4018.0152 E_bond = 2.3424 E_angle = 5.7868 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.0695 -E_coul = 14877.0642 E_long = -19651.2782 Press = -131.2522 -Volume = 10782.6826 -SHAKE stats (type/ave/delta) on step 195000 - 3 1.00007 1.39987e-05 - 4 109.47 0.00069633 ----------------- Step 195000 ----- CPU = 552.1554 (sec) ---------------- -TotEng = -3362.8654 KinEng = 668.9970 Temp = 308.2893 -PotEng = -4031.8624 E_bond = 4.5424 E_angle = 6.9179 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.4177 -E_coul = 14832.9975 E_long = -19649.7379 Press = 112.0881 -Volume = 10878.7038 -SHAKE stats (type/ave/delta) on step 196000 - 3 1.00004 5.57408e-06 - 4 109.47 0.000583297 ----------------- Step 196000 ----- CPU = 555.0298 (sec) ---------------- -TotEng = -3447.1820 KinEng = 635.9647 Temp = 293.0673 -PotEng = -4083.1467 E_bond = 3.5789 E_angle = 6.0902 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.2675 -E_coul = 14808.8109 E_long = -19650.8941 Press = -1245.3164 -Volume = 11115.2211 -SHAKE stats (type/ave/delta) on step 197000 - 3 0.999949 4.13293e-06 - 4 109.47 0.000396586 ----------------- Step 197000 ----- CPU = 557.8536 (sec) ---------------- -TotEng = -3341.9297 KinEng = 651.8944 Temp = 300.4080 -PotEng = -3993.8240 E_bond = 2.6928 E_angle = 4.4119 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.3438 -E_coul = 14914.2370 E_long = -19647.5095 Press = -207.5553 -Volume = 10753.9797 -SHAKE stats (type/ave/delta) on step 198000 - 3 1.00004 4.33362e-06 - 4 109.47 0.000367114 ----------------- Step 198000 ----- CPU = 560.7260 (sec) ---------------- -TotEng = -3411.6672 KinEng = 641.6373 Temp = 295.6814 -PotEng = -4053.3046 E_bond = 3.6284 E_angle = 3.8985 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0359 -E_coul = 14845.3768 E_long = -19651.2441 Press = -326.6456 -Volume = 10627.0571 -SHAKE stats (type/ave/delta) on step 199000 - 3 1.00009 1.49957e-05 - 4 109.47 0.00115652 ----------------- Step 199000 ----- CPU = 563.5925 (sec) ---------------- -TotEng = -3357.5974 KinEng = 690.3107 Temp = 318.1112 -PotEng = -4047.9081 E_bond = 3.1013 E_angle = 7.4148 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.6235 -E_coul = 14855.9536 E_long = -19649.0013 Press = -1028.9898 -Volume = 11071.0615 -SHAKE stats (type/ave/delta) on step 200000 - 3 1 1.12024e-05 - 4 109.47 0.000821831 ----------------- Step 200000 ----- CPU = 566.3962 (sec) ---------------- -TotEng = -3399.9543 KinEng = 641.9649 Temp = 295.8323 -PotEng = -4041.9192 E_bond = 2.8489 E_angle = 3.4732 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.2726 -E_coul = 14801.9373 E_long = -19648.4511 Press = 741.0418 -Volume = 10670.3190 -Loop time of 566.396 on 8 procs for 200000 steps with 1089 atoms + estimated absolute RMS force accuracy = 0.0020317379 + estimated relative force accuracy = 6.1185184e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 5415 1152 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/coul/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +SHAKE stats (type/ave/delta/count) on step 0 + 3 1.00000 1.80042e-05 1080 + 4 109.470 0.00132295 360 +Per MPI rank memory allocation (min/avg/max) = 16.58 | 16.58 | 16.58 Mbytes +Step CPU TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Volume Density + 0 0 793.97042 972.9364 -178.96598 -201.63171 22008.569 -21986.091 448.35165 1600.3409 19438.038 0.56189244 + 1000 3.0524152 -3300.1906 639.33427 -3939.5249 711.14216 17658.2 -22309.665 294.62005 -1111.8216 11977.3 0.91189889 + 2000 5.9596115 -3376.7512 662.67942 -4039.4306 787.29505 17487.846 -22315.714 305.37804 361.04539 10987.353 0.99405991 + 3000 9.5989069 -3367.0895 674.07915 -4041.1687 762.29004 17506.546 -22311.008 310.6313 4.5474012 10941.957 0.998184 + 4000 13.678301 -3327.558 663.55668 -3991.1146 714.80658 17605.705 -22312.352 305.7823 -631.05435 10894.956 1.0024903 + 5000 16.761393 -3345.8606 667.87826 -4013.7388 681.8075 17620.962 -22317.478 307.77378 -1676.6373 10973.43 0.99532116 + 6000 19.366334 -3318.2926 658.91807 -3977.2107 730.58607 17599.121 -22308.954 303.64472 -420.21678 10924.207 0.99980588 + 7000 23.198642 -3376.8716 663.27385 -4040.1454 799.25932 17473.804 -22315.508 305.65197 732.39641 10840.255 1.0075489 + 8000 26.798412 -3402.5782 641.21433 -4043.7925 771.5068 17496.547 -22313.738 295.48643 -196.25136 11007.469 0.99224329 + 9000 30.006182 -3367.5417 642.56086 -4010.1026 760.0535 17542.744 -22313.876 296.10694 221.69003 10750.028 1.0160054 +SHAKE stats (type/ave/delta/count) on step 10000 + 3 0.999860 5.22560e-06 1080 + 4 109.470 0.000349863 360 + 10000 33.332087 -3300.4958 657.86363 -3958.3594 740.48383 17610.265 -22310.541 303.15881 755.2296 10618.478 1.0285925 + 11000 37.761676 -3275.4841 677.96856 -3953.4527 726.50278 17626.165 -22308.382 312.42363 -164.89361 10927.678 0.99948831 + 12000 42.119563 -3340.7153 659.41546 -4000.1308 696.22775 17615.655 -22314.175 303.87393 -1207.4608 10921.8 1.0000262 + 13000 46.478634 -3427.6059 620.22914 -4047.8351 709.64878 17552.994 -22312.981 285.81596 -1035.0421 10629.745 1.0275022 + 14000 50.801176 -3337.1829 665.59868 -4002.7816 712.89436 17596.132 -22314.129 306.7233 -845.44525 10967.773 0.99583452 + 15000 55.090407 -3369.9917 654.10052 -4024.0922 742.11955 17546.566 -22314.264 301.42468 -523.56047 10979.235 0.99479489 + 16000 58.89767 -3322.5222 644.56492 -3967.0871 713.31317 17633.773 -22315.906 297.03046 -686.85569 11065.657 0.98702562 + 17000 62.428647 -3355.9317 676.74651 -4032.6782 807.81514 17471.687 -22315.092 311.86048 1058.4779 10831.473 1.0083658 + 18000 66.290523 -3409.2137 642.64581 -4051.8595 808.22839 17451.239 -22314.301 296.14609 384.70944 10978.523 0.99485943 + 19000 70.458013 -3355.0401 676.97131 -4032.0114 813.03521 17468.223 -22315.39 311.96407 1311.7319 10707.331 1.0200569 +SHAKE stats (type/ave/delta/count) on step 20000 + 3 1.00006 1.02101e-05 1080 + 4 109.470 0.00122325 360 + 20000 74.731048 -3370.6418 654.48242 -4025.1242 723.58493 17564.774 -22316.027 301.60067 -976.66463 11031.594 0.99007335 + 21000 78.625733 -3337.2315 670.94119 -4008.1727 737.13639 17562.853 -22309.985 309.18525 -405.66776 11056.013 0.98788659 + 22000 82.985701 -3352.952 635.88521 -3988.8372 817.782 17505.138 -22313.315 293.03065 1380.4337 10821.318 1.0093121 + 23000 87.283302 -3352.6259 646.23879 -3998.8647 735.64683 17574.463 -22312.227 297.80181 -213.3715 10822.232 1.0092268 + 24000 91.59322 -3347.1672 663.12266 -4010.2899 734.92247 17565.022 -22313.287 305.58229 -510.00988 10899.517 1.0020707 + 25000 95.938318 -3334.295 670.2648 -4004.5598 743.10932 17563.691 -22314.69 308.87356 -92.53516 10863.095 1.0054305 + 26000 100.24945 -3332.3033 623.22939 -3955.5327 733.29633 17617.866 -22309.656 287.19855 -218.30865 10821.139 1.0093288 + 27000 103.25291 -3397.5853 640.9491 -4038.5344 840.81977 17429.092 -22309.651 295.3642 1392.9162 10840.781 1.0075 + 28000 107.08249 -3350.2382 645.32304 -3995.5612 782.31247 17533.07 -22314.323 297.37981 513.53439 10833.697 1.0081588 + 29000 111.5622 -3358.342 673.30611 -4031.6482 790.19093 17489.274 -22312.888 310.27506 1169.8887 10536.689 1.0365767 +SHAKE stats (type/ave/delta/count) on step 30000 + 3 1.00013 7.55567e-06 1080 + 4 109.470 0.000842700 360 + 30000 115.97252 -3329.5232 672.47141 -4001.9946 743.30663 17566.093 -22313.105 309.89041 108.25011 10725.435 1.0183351 + 31000 120.15417 -3390.2649 631.44812 -4021.713 784.71951 17502.877 -22311.682 290.98593 246.26171 10968.58 0.99576127 + 32000 124.40512 -3394.2733 641.87685 -4036.1501 788.69399 17486.777 -22312.876 295.79173 427.51303 10754.362 1.015596 + 33000 128.62807 -3341.4213 650.61696 -3992.0382 763.19866 17557.678 -22315.426 299.81938 539.66958 10683.883 1.0222957 + 34000 132.84729 -3394.6827 638.92324 -4033.6059 833.43149 17442.125 -22311.505 294.43064 1703.8485 10609.894 1.0294247 + 35000 137.13932 -3353.2286 643.871 -3997.0996 728.37018 17583.253 -22310.988 296.71068 -691.02081 10908.542 1.0012417 + 36000 141.47578 -3389.1334 648.67956 -4037.813 765.94954 17506.347 -22313.808 298.92658 -92.399079 10758.126 1.0152406 + 37000 145.70863 -3331.1731 662.06342 -3993.2365 770.92855 17540.387 -22307.447 305.09417 293.0151 10972.054 0.99544593 + 38000 149.91894 -3307.7933 662.12554 -3969.9188 723.76332 17615.399 -22314.581 305.1228 -31.307872 10795.711 1.0117062 + 39000 154.22873 -3355.8465 647.19068 -4003.0372 724.59312 17580.227 -22312.351 298.24047 -595.8006 10899.92 1.0020336 +SHAKE stats (type/ave/delta/count) on step 40000 + 3 1.00008 8.84209e-06 1080 + 4 109.470 0.000671425 360 + 40000 158.20398 -3408.0703 631.19833 -4039.2686 717.38559 17552.189 -22311.958 290.87082 -1014.3858 10816.668 1.0097459 + 41000 162.48151 -3380.4405 634.22382 -4014.6643 747.26212 17549.838 -22313.845 292.26504 -220.74439 10885.403 1.00337 + 42000 166.70412 -3333.3329 664.09948 -3997.4324 764.85803 17543.625 -22310.303 306.03244 -50.741753 10949.97 0.9974536 + 43000 170.67086 -3404.9758 657.07514 -4062.051 760.35328 17489.681 -22316.333 302.79546 -183.09643 10890.29 1.0029197 + 44000 174.86851 -3379.7189 634.34344 -4014.0623 715.67512 17582.007 -22314.708 292.32016 -1331.3505 11072.278 0.98643538 + 45000 179.12098 -3384.4398 638.09516 -4022.535 766.72846 17523.366 -22315.313 294.04904 142.66983 10820.725 1.0093674 + 46000 183.36589 -3373.1925 628.94125 -4002.1338 793.21523 17514.385 -22313.379 289.83071 881.83342 10729.237 1.0179742 + 47000 187.65336 -3415.8594 635.16246 -4051.0218 733.09035 17526.131 -22314.396 292.69759 -839.11766 10882.566 1.0036316 + 48000 191.88956 -3416.1115 611.02148 -4027.133 767.59791 17516.905 -22314.579 281.57286 582.79354 10589.076 1.0314485 + 49000 196.14047 -3334.4781 658.09454 -3992.5726 750.17513 17566.764 -22312.348 303.26522 -273.45885 10958.227 0.99670201 +SHAKE stats (type/ave/delta/count) on step 50000 + 3 0.999989 1.04795e-05 1080 + 4 109.470 0.000915881 360 + 50000 200.35086 -3405.7118 605.64998 -4011.3618 773.42607 17528.13 -22316.478 279.09755 292.2708 10705.079 1.0202714 + 51000 204.6379 -3379.2351 634.30654 -4013.5416 801.84546 17494.397 -22314.668 292.30316 1084.201 10702.748 1.0204937 + 52000 208.89012 -3408.8912 646.60828 -4055.4995 821.11248 17434.409 -22314.039 297.97209 1429.1908 10561.348 1.0341565 + 53000 213.0369 -3371.8094 685.05263 -4056.8621 763.79993 17488.921 -22313.641 315.68813 335.45405 10617.033 1.0287325 + 54000 217.33314 -3385.184 640.66045 -4025.8444 704.35334 17580.14 -22315.037 295.23119 -1130.8201 10761.959 1.014879 + 55000 221.60432 -3337.8158 646.66707 -3984.4829 755.50614 17568.423 -22313.028 297.99918 672.32402 10585.372 1.0318094 + 56000 225.84831 -3400.08 647.41048 -4047.4905 789.14544 17475.881 -22315.973 298.34176 350.86357 10811.431 1.0102351 + 57000 230.0239 -3368.1171 656.88455 -4025.0016 805.86838 17476.233 -22312.57 302.70763 955.88072 10858.999 1.0058098 + 58000 234.16652 -3364.6475 639.00442 -4003.652 779.22126 17525.347 -22312.536 294.46805 577.55666 10811.315 1.0102459 + 59000 238.4466 -3429.272 607.81516 -4037.0872 765.32654 17506.917 -22312.715 280.09532 411.99987 10472.985 1.0428819 +SHAKE stats (type/ave/delta/count) on step 60000 + 3 0.999944 3.56212e-06 1080 + 4 109.470 0.000386798 360 + 60000 242.71928 -3360.9785 666.26026 -4027.2387 754.24201 17531.36 -22315.144 307.02818 542.28111 10603.56 1.0300396 + 61000 247.00168 -3358.1045 653.65928 -4011.7637 756.59369 17538.263 -22311.694 301.22135 373.93992 10644.443 1.0260835 + 62000 251.17091 -3359.909 649.1433 -4009.0523 787.53552 17512.023 -22312.266 299.14028 1049.3962 10725.251 1.0183526 + 63000 255.40097 -3357.392 685.89338 -4043.2854 796.93532 17467.119 -22310.815 316.07557 675.58249 10849.21 1.0067172 + 64000 259.75238 -3358.0087 657.77424 -4015.7829 776.96689 17517.589 -22314.348 303.11762 387.97125 10857.08 1.0059875 + 65000 263.8992 -3326.1703 668.29926 -3994.4696 738.59177 17578.043 -22313.995 307.96779 -213.70318 10815.854 1.0098219 + 66000 268.08178 -3400.8505 662.72066 -4063.5712 690.53634 17555.434 -22316.149 305.39704 -1920.4007 10943.02 0.99808708 + 67000 272.13763 -3403.3711 702.8911 -4106.2622 782.92854 17420.512 -22315.187 323.90851 154.05778 10673.694 1.0232715 + 68000 276.29155 -3398.2647 617.28123 -4015.5459 754.60523 17537.212 -22312.634 284.4575 -188.11182 10927.775 0.99947946 + 69000 280.59574 -3337.7745 639.32405 -3977.0985 759.29482 17574.764 -22315.205 294.61534 296.95985 10970.687 0.99557 +SHAKE stats (type/ave/delta/count) on step 70000 + 3 0.999916 4.33243e-06 1080 + 4 109.470 0.000368064 360 + 70000 284.84858 -3328.5722 663.16441 -3991.7366 838.7168 17478.234 -22312.371 305.60153 1858.4053 10730.689 1.0178365 + 71000 288.96982 -3336.8075 632.59462 -3969.4022 721.34557 17618.26 -22313.71 291.51426 -485.12472 10915.202 1.0006307 + 72000 292.86122 -3372.9836 633.94061 -4006.9242 789.81872 17513.962 -22315.329 292.13453 798.73089 10780.247 1.0131574 + 73000 296.0396 -3339.3818 654.51208 -3993.8939 752.75711 17558.613 -22310.988 301.61434 -100.71711 10936.077 0.99872075 + 74000 300.18364 -3379.1308 640.734 -4019.8648 735.38166 17553.706 -22313.875 295.26508 -389.56107 10809.212 1.0104425 + 75000 304.50676 -3381.0184 684.74961 -4065.768 830.524 17411.577 -22313.826 315.5485 1554.9939 10656.731 1.0249003 + 76000 308.77905 -3326.5634 670.98264 -3997.5461 694.27561 17617.307 -22314.657 309.20436 -946.42748 10871.092 1.0046909 + 77000 313.03863 -3384.0803 655.38741 -4039.4677 706.1512 17566.284 -22316.466 302.01771 -1338.0491 11006.129 0.99236405 + 78000 317.25955 -3383.662 629.88433 -4013.5464 768.72095 17523.544 -22313.939 290.2653 307.79497 10890.947 1.0028592 + 79000 321.47464 -3315.5754 652.37691 -3967.9523 737.01221 17599.861 -22313.462 300.6304 -577.60038 11049.18 0.98849752 +SHAKE stats (type/ave/delta/count) on step 80000 + 3 1.00003 8.86345e-06 1080 + 4 109.470 0.000872148 360 + 80000 325.75233 -3346.6562 641.33001 -3987.9862 758.65939 17561.993 -22314.188 295.53973 228.86301 10833.877 1.008142 + 81000 329.95741 -3352.7753 663.88721 -4016.6625 791.65766 17503.003 -22317.392 305.93462 369.53927 10909.866 1.0011201 + 82000 334.21301 -3375.0599 651.60291 -4026.6628 765.87638 17511.155 -22310.336 300.27373 254.52107 10840.431 1.0075325 + 83000 337.96697 -3352.3263 655.52411 -4007.8504 760.55586 17540.869 -22315.553 302.08071 870.50484 10579.945 1.0323387 + 84000 342.10684 -3340.1973 671.65652 -4011.8538 698.30558 17596.471 -22314.185 309.5149 -908.66182 10714.444 1.0193797 + 85000 346.39373 -3336.8023 639.00281 -3975.8051 733.77077 17596.591 -22314.314 294.46731 -330.76692 10916.41 1.0005201 + 86000 350.70137 -3419.7187 652.70466 -4072.4233 746.97823 17489.025 -22316.042 300.78144 -86.981201 10572.153 1.0330995 + 87000 355.05063 -3322.5133 664.41521 -3986.9285 749.03153 17570.293 -22314.196 306.17793 -27.619453 10981.829 0.99455989 + 88000 359.31676 -3345.2094 648.61432 -3993.8237 714.94782 17595.154 -22313.023 298.89651 -1348.3391 11015.613 0.99150963 + 89000 363.71933 -3377.7344 649.88753 -4027.6219 747.8202 17535.391 -22317.657 299.48324 209.96834 10821.465 1.0092983 +SHAKE stats (type/ave/delta/count) on step 90000 + 3 0.999955 1.16511e-05 1080 + 4 109.470 0.000982451 360 + 90000 368.0071 -3363.739 685.48371 -4049.2227 731.54305 17528.508 -22313.641 315.88678 -1241.212 11227.137 0.97282919 + 91000 371.842 -3321.1475 657.76125 -3978.9087 715.68964 17616.034 -22317.973 303.11163 -454.01622 10869.357 1.0048513 + 92000 375.9298 -3323.8803 646.55648 -3970.4368 764.39738 17574.695 -22314.881 297.94822 899.02976 10644.844 1.0260448 + 93000 379.99379 -3401.0218 633.06957 -4034.0914 729.87916 17548.092 -22315.948 291.73313 -353.41692 10676.061 1.0230447 + 94000 384.27653 -3374.2231 624.8233 -3999.0464 753.96264 17557.057 -22313.546 287.93306 -461.12729 11042.685 0.98907892 + 95000 388.60609 -3298.6684 667.59331 -3966.2617 738.81741 17606.028 -22315.582 307.64248 114.43443 11008.107 0.99218574 + 96000 392.99546 -3378.3706 629.59222 -4007.9629 787.41575 17512.317 -22312.414 290.13069 747.53444 10733.563 1.0175639 + 97000 396.65142 -3380.722 653.28601 -4034.008 822.07512 17454.463 -22316.475 301.04934 1198.774 10796.804 1.0116037 + 98000 400.75568 -3355.6986 642.73642 -3998.435 780.62516 17534.056 -22317.454 296.18784 738.61094 10863.69 1.0053754 + 99000 405.00264 -3320.635 669.73874 -3990.3737 808.22188 17513.709 -22317.139 308.63114 1342.8637 10804.108 1.0109198 +SHAKE stats (type/ave/delta/count) on step 100000 + 3 0.999907 5.53748e-06 1080 + 4 109.470 0.000492243 360 + 100000 409.1613 -3379.1288 637.07131 -4016.2001 809.21588 17483.868 -22315.827 293.57723 1123.6879 10731.487 1.0177608 + 101000 413.41952 -3326.3461 645.6819 -3972.028 716.45813 17621.375 -22316.344 297.54519 -770.02399 10894.216 1.0025583 + 102000 417.66489 -3356.1916 646.87936 -4003.071 784.47825 17518.631 -22314.921 298.09701 1098.5509 10574.686 1.0328522 + 103000 421.7786 -3381.419 647.40035 -4028.8194 766.61764 17513.229 -22313.354 298.33709 128.84441 10747.346 1.016259 + 104000 425.99381 -3387.7396 649.99684 -4037.7365 772.20763 17499.733 -22312.532 299.53361 218.37699 10665.363 1.0240708 + 105000 430.20474 -3412.4805 625.33306 -4037.8136 779.45315 17494.366 -22317.374 288.16797 -51.302187 10989.368 0.99387761 + 106000 434.50313 -3370.9314 633.14882 -4004.0802 705.76397 17602.705 -22316.918 291.76966 -1125.509 10788.972 1.0123381 + 107000 438.72955 -3375.706 644.89735 -4020.6033 774.12045 17515.57 -22314.252 297.18365 208.48181 10894.481 1.0025339 + 108000 442.4809 -3392.3969 625.01762 -4017.4146 725.2119 17564.769 -22314.484 288.02261 -656.03057 10777.962 1.0133722 + 109000 445.7543 -3336.9327 642.73182 -3979.6645 727.34604 17604.163 -22314.927 296.18572 -169.73379 10734.66 1.0174599 +SHAKE stats (type/ave/delta/count) on step 110000 + 3 0.999958 1.46068e-05 1080 + 4 109.470 0.00156608 360 + 110000 449.76456 -3418.9203 630.67977 -4049.6001 725.16294 17529.612 -22311.465 290.63186 -841.70585 10685.715 1.0221203 + 111000 454.0913 -3338.4518 681.72996 -4020.1818 751.77956 17536.175 -22314.67 314.15697 298.68303 10733.342 1.0175849 + 112000 458.22548 -3321.2259 647.05007 -3968.276 780.81855 17553.28 -22310.439 298.17567 768.50566 10871.395 1.0046628 + 113000 462.51406 -3324.0148 665.85949 -3989.8743 711.73891 17605.12 -22316.797 306.84349 -358.01643 10722.717 1.0185932 + 114000 466.68553 -3411.8415 647.10972 -4058.9512 723.99812 17526.441 -22315.297 298.20316 -832.10711 10723.232 1.0185443 + 115000 471.02203 -3389.5568 690.55297 -4080.1097 805.58046 17425.555 -22315.281 318.22282 761.17043 10648.749 1.0256685 + 116000 475.27169 -3330.3085 680.58102 -4010.8895 681.99802 17617.744 -22315.784 313.62751 -1537.4523 10979.175 0.99480032 + 117000 479.52084 -3388.8848 675.01295 -4063.8977 802.81085 17436.83 -22312.953 311.06162 656.53075 10728.845 1.0180114 + 118000 483.68493 -3380.7744 644.08813 -4024.8625 742.41248 17541.86 -22313.739 296.81074 124.31252 10681.443 1.0225292 + 119000 488.01352 -3305.1595 670.78451 -3975.944 742.15081 17588.281 -22314.243 309.11305 -92.347717 10995.422 0.99333037 +SHAKE stats (type/ave/delta/count) on step 120000 + 3 1.00000 4.74106e-06 1080 + 4 109.470 0.000497983 360 + 120000 492.17518 -3377.274 635.63503 -4012.909 745.55355 17549.943 -22315.962 292.91536 149.87249 10763.401 1.0147431 + 121000 496.42477 -3401.5208 622.49295 -4024.0138 727.0491 17554.872 -22314.298 286.85918 -891.63088 10808.157 1.0105411 + 122000 500.57298 -3372.4346 630.32765 -4002.7622 749.7983 17553.66 -22313.201 290.4696 181.07348 10618.033 1.0286356 + 123000 503.74827 -3340.5839 627.7153 -3968.2992 771.62853 17567.616 -22313.608 289.26576 622.10207 10868.665 1.0049153 + 124000 507.56519 -3342.7999 658.51076 -4001.3106 750.53325 17552.867 -22313.913 303.45702 79.26187 10700.54 1.0207043 + 125000 511.80209 -3373.7279 637.05181 -4010.7797 747.33446 17550.331 -22314.248 293.56824 -310.46759 11002.744 0.99266937 + 126000 515.96011 -3369.0202 663.09514 -4032.1154 749.49654 17529.437 -22317.421 305.56961 -167.7698 10729.731 1.0179274 + 127000 520.37414 -3338.8148 629.15621 -3967.971 757.92059 17574.534 -22310.425 289.92977 398.94657 10799.735 1.0113291 + 128000 524.72468 -3391.1894 647.92004 -4039.1094 776.29355 17493.662 -22317.201 298.57657 257.64635 10759.364 1.0151238 + 129000 529.08384 -3427.856 629.84651 -4057.7025 812.19617 17440.237 -22316.371 290.24787 547.30215 10956.976 0.99681584 +SHAKE stats (type/ave/delta/count) on step 130000 + 3 0.999991 5.26714e-06 1080 + 4 109.470 0.000420678 360 + 130000 533.45405 -3404.5935 639.62949 -4044.223 806.81825 17457.361 -22315.36 294.7561 710.92096 10846.002 1.007015 + 131000 537.88579 -3309.051 654.61335 -3963.6644 753.85956 17590.32 -22315.303 301.66101 737.95758 10648.344 1.0257076 + 132000 542.17777 -3304.5124 686.06059 -3990.573 716.05037 17599.685 -22312.743 316.15263 -479.34389 11016.27 0.99145057 + 133000 546.48513 -3350.4459 647.00954 -3997.4554 759.95988 17550.822 -22314.965 298.157 90.953212 10847.988 1.0068307 + 134000 550.75368 -3310.4268 654.84748 -3965.2743 678.00057 17663.388 -22312.621 301.7689 -1371.0638 11136.216 0.98077178 + 135000 555.02274 -3324.4348 633.35139 -3957.7862 704.56813 17644.762 -22314.734 291.863 -729.39171 10919.669 1.0002214 + 136000 559.33736 -3385.8694 636.62525 -4022.4946 731.46602 17555.04 -22315.172 293.37167 -412.08521 10851.285 1.0065247 + 137000 563.44175 -3306.6364 652.70971 -3959.3461 783.91194 17565.839 -22314.436 300.78376 799.07297 10813.32 1.0100586 + 138000 567.5057 -3352.8506 644.09762 -3996.9482 764.69817 17545.799 -22315.219 296.81512 -51.958642 11058.722 0.98764455 + 139000 571.46725 -3374.4739 673.9423 -4048.4162 802.03336 17455.899 -22313.903 310.56824 730.0661 10920.81 1.0001169 +SHAKE stats (type/ave/delta/count) on step 140000 + 3 0.999970 6.84818e-06 1080 + 4 109.470 0.000601798 360 + 140000 575.30027 -3331.9174 667.09072 -3999.0081 718.54881 17595.887 -22317.132 307.41087 -691.15946 10812.397 1.0101448 + 141000 578.92285 -3333.4055 636.43736 -3969.8428 743.28406 17594.341 -22317.085 293.28509 5.614416 10972.499 0.9954056 + 142000 583.16212 -3416.7409 641.93205 -4058.673 741.60133 17507.66 -22317.612 295.81717 -652.40848 10684.518 1.0222349 + 143000 587.48467 -3370.8275 640.95318 -4011.7807 786.00096 17502.94 -22312.728 295.36609 709.43779 10811.657 1.0102139 + 144000 591.77897 -3398.7505 621.60939 -4020.3599 796.80831 17483.538 -22313.058 286.45202 685.37056 10706.568 1.0201296 + 145000 596.00437 -3413.3399 642.87996 -4056.2198 791.97674 17459.768 -22314.709 296.25399 230.33609 11119.471 0.98224878 + 146000 599.61806 -3359.094 651.39236 -4010.4864 788.18897 17509.784 -22316.249 300.1767 505.63753 10787.755 1.0124522 + 147000 603.60212 -3361.8144 634.34941 -3996.1638 747.47891 17559.921 -22311.413 292.32291 223.89823 10803.722 1.010956 + 148000 607.9302 -3280.3082 678.5493 -3958.8575 705.21274 17641.826 -22313.582 312.69125 -660.22848 10882.947 1.0035964 + 149000 612.37016 -3435.307 610.78568 -4046.0927 752.69304 17509.35 -22315.76 281.4642 -1026.2697 11235.677 0.97208976 +SHAKE stats (type/ave/delta/count) on step 150000 + 3 1.00005 1.12924e-05 1080 + 4 109.470 0.00108199 360 + 150000 616.62362 -3390.2989 655.90452 -4046.2035 821.0517 17441.591 -22315.07 302.25601 981.69651 10971.048 0.99553728 + 151000 620.13804 -3398.7445 647.07568 -4045.8202 775.14582 17489.437 -22315.581 298.18747 -164.89353 10822.759 1.0091777 + 152000 623.36984 -3382.067 636.69158 -4018.7586 795.78608 17489.608 -22313.278 293.40224 1072.5766 10929.671 0.99930606 + 153000 627.03867 -3335.6538 635.21979 -3970.8736 728.72843 17612.192 -22316.915 292.724 -357.8773 10903.509 1.0017039 + 154000 630.25923 -3368.797 685.4878 -4054.2848 760.9996 17494.276 -22316.242 315.88867 -351.69682 10859.246 1.0057868 + 155000 634.08394 -3356.0846 662.68125 -4018.7658 795.11895 17492.068 -22313.584 305.37888 640.80087 10862.388 1.0054959 + 156000 638.02558 -3395.2825 649.73233 -4045.0148 788.10041 17475.008 -22315.17 299.41172 403.28473 10954.126 0.99707511 + 157000 642.12841 -3357.6385 627.76844 -3985.4069 737.01089 17585.153 -22316.664 289.29025 -69.270382 10739.367 1.017014 + 158000 645.77844 -3345.6959 673.0837 -4018.7796 799.08545 17487.915 -22315.17 310.17257 857.42829 10799.563 1.0113453 + 159000 648.46757 -3420.313 645.08056 -4065.3935 772.46793 17463.525 -22314.571 297.26808 158.41633 10620.073 1.028438 +SHAKE stats (type/ave/delta/count) on step 160000 + 3 0.999895 4.45080e-06 1080 + 4 109.470 0.000364200 360 + 160000 652.25053 -3332.3761 636.03364 -3968.4098 712.72567 17622.773 -22311.053 293.09905 -724.9172 10888.267 1.0031061 + 161000 656.32492 -3353.4814 637.1959 -3990.6773 774.257 17536.15 -22308.757 293.63464 647.48974 10818.479 1.009577 + 162000 659.75678 -3376.9258 657.69241 -4034.6182 831.51172 17435.91 -22311.663 303.07991 997.01751 10895.326 1.0024562 + 163000 663.0625 -3339.5607 646.5815 -3986.1422 779.26971 17539.746 -22312.381 297.95975 336.29077 10924.65 0.99976534 + 164000 666.26292 -3395.4429 646.54844 -4041.9913 799.08724 17464.555 -22314.82 297.94451 602.49554 10819.818 1.009452 + 165000 669.66464 -3350.0015 636.9097 -3986.9112 769.99729 17549.754 -22312.001 293.50275 446.39901 10925.409 0.99969593 + 166000 672.35574 -3289.547 653.3121 -3942.8591 757.0573 17601.149 -22309.639 301.06136 206.46443 11018.769 0.99122564 + 167000 675.46862 -3373.8905 658.49429 -4032.3848 787.27983 17485.983 -22313.392 303.44943 178.25566 11037.431 0.98954977 + 168000 679.51887 -3329.5745 679.04222 -4008.6167 766.3928 17536.593 -22315.526 312.9184 398.37614 10760.589 1.0150082 + 169000 682.66962 -3310.3008 650.48051 -3960.7813 744.25818 17599.931 -22313.033 299.7565 -267.68377 11132.261 0.98112028 +SHAKE stats (type/ave/delta/count) on step 170000 + 3 1.00001 3.51796e-06 1080 + 4 109.470 0.000358378 360 + 170000 685.33278 -3319.1333 671.06336 -3990.1967 725.92994 17592.209 -22314.101 309.24155 97.432748 10758.584 1.0151974 + 171000 688.5539 -3334.2914 693.18136 -4027.4728 802.70835 17476.168 -22310.315 319.43404 775.29388 10850.725 1.0065767 + 172000 692.58723 -3337.9623 639.43401 -3977.3963 737.32029 17587.725 -22309.115 294.66602 -14.139084 10895.615 1.0024296 + 173000 695.67623 -3351.6976 651.32706 -4003.0246 738.88287 17564.623 -22314.485 300.14661 -777.92789 11047.561 0.98864237 + 174000 698.54102 -3333.2098 630.74778 -3963.9576 691.97401 17648.55 -22312.449 290.6632 -483.30753 10663.136 1.0242847 + 175000 702.0729 -3417.4975 636.70792 -4054.2054 792.6944 17459.423 -22313.863 293.40977 230.88591 10812.507 1.0101346 + 176000 705.6927 -3345.3018 666.74221 -4012.044 742.55035 17546.624 -22310.181 307.25027 -772.68416 11106.878 0.98336246 + 177000 709.60498 -3358.5634 666.17613 -4024.7395 748.84114 17535.418 -22314.683 306.98941 -177.99133 10941.827 0.99819592 + 178000 713.7446 -3413.9574 639.39507 -4053.3525 798.894 17455.216 -22313 294.64807 701.67193 10839.692 1.0076012 + 179000 717.0291 -3418.8753 622.60751 -4041.4828 824.18877 17441.47 -22314.188 286.91197 965.06211 10884.398 1.0034626 +SHAKE stats (type/ave/delta/count) on step 180000 + 3 1.00005 8.31961e-06 1080 + 4 109.470 0.000688059 360 + 180000 720.83242 -3420.4569 623.03644 -4043.4933 789.16174 17474.869 -22313.987 287.10963 153.74206 10738.871 1.017061 + 181000 724.77967 -3365.0247 656.84842 -4021.8731 746.91947 17537.283 -22312.222 302.69098 -132.04244 10825.334 1.0089376 + 182000 728.55006 -3379.0996 658.5626 -4037.6622 753.17848 17520.689 -22315.651 303.48092 -308.96379 10780.078 1.0131732 + 183000 731.97468 -3388.2145 644.50941 -4032.7239 748.50783 17529.879 -22316.17 297.00488 -745.98994 10962.357 0.99632648 + 184000 736.11807 -3294.4619 680.16572 -3974.6276 725.98582 17602.879 -22309.925 313.43613 -341.2332 10939.62 0.99839726 + 185000 739.852 -3405.1591 611.71376 -4016.8729 801.21576 17489.423 -22315.657 281.89188 622.18862 10838.298 1.0077308 + 186000 744.05019 -3353.869 677.34077 -4031.2098 731.34532 17547.354 -22316.331 312.13433 -438.92439 10805.21 1.0108167 + 187000 747.66772 -3411.1779 634.8387 -4046.0166 755.70886 17506.464 -22316.054 292.54839 -601.96961 10814.784 1.0099218 + 188000 751.93383 -3327.0099 668.32855 -3995.3385 674.90121 17639.189 -22315.095 307.98129 -1741.4967 11126.6 0.98161939 + 189000 756.12057 -3303.6984 678.00881 -3981.7072 782.73866 17543.392 -22314.833 312.44218 605.86538 11071.416 0.98651217 +SHAKE stats (type/ave/delta/count) on step 190000 + 3 1.00011 8.40288e-06 1080 + 4 109.470 0.00110817 360 + 190000 760.25745 -3398.5909 656.78171 -4055.3726 707.98778 17544.713 -22313.374 302.66024 -1247.2821 10912.415 1.0008863 + 191000 764.18229 -3379.0588 674.06349 -4053.1223 774.49573 17480.215 -22315.865 310.62408 146.06212 10793.537 1.0119099 + 192000 767.59673 -3377.3368 668.02518 -4045.3619 762.18157 17502.175 -22316.691 307.84149 -236.87468 10831.405 1.0083721 + 193000 771.27328 -3405.2027 636.10259 -4041.3053 770.55208 17496.057 -22312.999 293.13082 173.05576 10629.831 1.0274939 + 194000 775.52283 -3350.1746 683.74561 -4033.9202 748.81766 17526.181 -22316.795 315.08583 -10.673985 10702.203 1.0205457 + 195000 779.19936 -3330.5834 659.48626 -3990.0696 703.96183 17607.325 -22310.565 303.90656 -854.26013 10953.245 0.99715534 + 196000 783.46097 -3381.1174 654.79277 -4035.9102 769.55144 17504.758 -22317.236 301.74369 301.03667 10764.79 1.0146122 + 197000 787.58985 -3356.732 644.7301 -4001.4621 761.7726 17544.608 -22316.068 297.10658 338.5254 10686.13 1.0220807 + 198000 791.91392 -3406.9313 668.54116 -4075.4725 779.38519 17458.959 -22318.015 308.07926 134.57429 10708.349 1.0199599 + 199000 796.11785 -3356.77 644.15677 -4000.9268 733.23271 17572.525 -22312.786 296.84237 -698.20696 10953.719 0.99711224 +SHAKE stats (type/ave/delta/count) on step 200000 + 3 1.00005 3.69605e-06 1080 + 4 109.470 0.000377611 360 + 200000 800.35927 -3423.5366 625.7323 -4049.2689 813.19759 17443.921 -22313.969 288.35195 556.33506 10934.774 0.99883975 +Loop time of 800.359 on 12 procs for 200000 steps with 1089 atoms -Pair time (%) = 269.98 (47.6663) -Bond time (%) = 0.218354 (0.0385515) -Kspce time (%) = 109.687 (19.3658) -Neigh time (%) = 38.9753 (6.88128) -Comm time (%) = 49.7446 (8.78265) -Outpt time (%) = 0.0102769 (0.00181444) -Other time (%) = 97.7802 (17.2636) +Performance: 43.181 ns/day, 0.556 hours/ns, 249.888 timesteps/s +91.3% CPU use with 12 MPI tasks x 1 OpenMP threads -FFT time (% of Kspce) = 21.2681 (19.3898) -FFT Gflps 3d (1d only) = 5.15683 33.005 +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 222.45 | 250.79 | 278.82 | 92.4 | 31.33 +Bond | 0.21893 | 0.32215 | 0.47516 | 15.7 | 0.04 +Kspace | 256.28 | 284.76 | 312.59 | 86.6 | 35.58 +Neigh | 40.814 | 40.918 | 41.004 | 0.9 | 5.11 +Comm | 64.501 | 69.824 | 74.523 | 48.3 | 8.72 +Output | 0.012321 | 0.012748 | 0.01687 | 1.1 | 0.00 +Modify | 136.74 | 142.94 | 149.79 | 45.2 | 17.86 +Other | | 10.79 | | | 1.35 -Nlocal: 136.125 ave 145 max 128 min -Histogram: 2 0 0 1 1 1 1 1 0 1 -Nghost: 4244.12 ave 4314 max 4165 min -Histogram: 1 0 1 0 2 1 0 1 1 1 -Neighs: 50184.2 ave 54159 max 46164 min -Histogram: 2 1 0 0 1 1 0 0 1 2 +Nlocal: 90.7500 ave 102 max 80 min +Histogram: 1 0 1 2 3 1 3 0 0 1 +Nghost: 3767.42 ave 3823 max 3690 min +Histogram: 2 0 1 0 1 1 3 0 2 2 +Neighs: 32176.0 ave 37519 max 29483 min +Histogram: 2 2 2 2 1 1 1 0 0 1 + +Total # of neighbors = 386112 +Ave neighs/atom = 354.55647 +Ave special neighs/atom = 2.0495868 +Neighbor list builds = 16471 +Dangerous builds = 2628 -Total # of neighbors = 401474 -Ave neighs/atom = 368.663 -Ave special neighs/atom = 2.04959 -Neighbor list builds = 16521 -Dangerous builds = 2629 reset_timestep 0 variable dlambda equal 1.0 @@ -1930,34 +419,24 @@ variable dqC equal 0.48*v_dlambda-0.24*(1.0-v_dlambda) variable dqH equal 0.06*(1.0-v_dlambda) variable dqF equal -0.12*v_dlambda -compute cFEP all fep ${temp} pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda atom charge 1 v_dqC atom charge 2 v_dqH atom charge 3 v_dqF -compute cFEP all fep 300 pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda atom charge 1 v_dqC atom charge 2 v_dqH atom charge 3 v_dqF +compute FEP all fep ${temp} pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda atom charge 1 v_dqC atom charge 2 v_dqH atom charge 3 v_dqF +compute FEP all fep 300 pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda atom charge 1 v_dqC atom charge 2 v_dqH atom charge 3 v_dqF -fix fFEP all ave/time 1 1 100 c_cFEP[1] c_cFEP[2] file bar01.lmp +fix FEP all ave/time 1 1 100 c_FEP[1] c_FEP[2] file bar01.fep +dump TRAJ all custom 5000 dump.lammpstrj id mol type element xu yu zu +dump_modify TRAJ element C H F H O -# compute cRDF all rdf 100 1 1 -# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector - -# compute cMSD all msd -# fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps - -dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz -dump dCONF all custom 5000 dump.lammpstrj id mol type element x y z ix iy iz -dump_modify dCONF element C H F H O - -# restart ${nrestart} restart.*.lmp - -run ${nsteps} run 500000 PPPM initialization ... - G vector (1/distance) = 0.268273 - grid = 12 12 12 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.30755632 + grid = 20 20 20 stencil order = 5 - estimated absolute RMS force accuracy = 0.025339 - estimated relative force accuracy = 7.63077e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2197 288 + estimated absolute RMS force accuracy = 0.0025998309 + estimated relative force accuracy = 7.8293134e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 4046 800 FEP settings ... temperature = 300.000000 tail no @@ -1966,4549 +445,746 @@ FEP settings ... 1-1 charge 2-2 charge 3-3 charge -SHAKE stats (type/ave/delta) on step 0 - 3 1 1.12024e-05 - 4 109.47 0.000821831 -Memory usage per processor = 10.8916 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -3399.8796 KinEng = 641.9649 Temp = 295.8323 -PotEng = -4041.8445 E_bond = 2.8489 E_angle = 3.4732 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.2726 -E_coul = 14661.1872 E_long = -19507.6264 Press = 740.0438 -Volume = 10670.3190 -SHAKE stats (type/ave/delta) on step 1000 - 3 0.999951 4.05898e-06 - 4 109.47 0.000346173 ----------------- Step 1000 ----- CPU = 2.6073 (sec) ---------------- -TotEng = -3363.6772 KinEng = 635.4377 Temp = 292.8244 -PotEng = -3999.1149 E_bond = 2.3030 E_angle = 2.1626 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.3415 -E_coul = 14738.9677 E_long = -19509.8897 Press = 399.5102 -Volume = 10867.0299 -SHAKE stats (type/ave/delta) on step 2000 - 3 1.00001 5.1873e-06 - 4 109.47 0.000380243 ----------------- Step 2000 ----- CPU = 5.1769 (sec) ---------------- -TotEng = -3367.4010 KinEng = 622.7362 Temp = 286.9713 -PotEng = -3990.1372 E_bond = 2.9239 E_angle = 3.0609 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.2594 -E_coul = 14757.2685 E_long = -19509.6498 Press = -85.3364 -Volume = 10891.0865 -SHAKE stats (type/ave/delta) on step 3000 - 3 1.00005 1.15308e-05 - 4 109.47 0.000922454 ----------------- Step 3000 ----- CPU = 7.8092 (sec) ---------------- -TotEng = -3359.3409 KinEng = 632.7500 Temp = 291.5859 -PotEng = -3992.0909 E_bond = 1.9273 E_angle = 3.9839 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.8659 -E_coul = 14818.8113 E_long = -19507.6793 Press = -1416.7178 -Volume = 10962.9582 -SHAKE stats (type/ave/delta) on step 4000 - 3 1.00002 1.72191e-05 - 4 109.47 0.00138676 ----------------- Step 4000 ----- CPU = 10.3829 (sec) ---------------- -TotEng = -3446.3148 KinEng = 635.1933 Temp = 292.7118 -PotEng = -4081.5081 E_bond = 4.6443 E_angle = 4.1402 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7427 -E_coul = 14670.3124 E_long = -19510.3478 Press = -898.6680 -Volume = 10947.1127 -SHAKE stats (type/ave/delta) on step 5000 - 3 1.00005 5.19818e-06 - 4 109.47 0.000411586 ----------------- Step 5000 ----- CPU = 12.9794 (sec) ---------------- -TotEng = -3427.5709 KinEng = 623.0671 Temp = 287.1237 -PotEng = -4050.6379 E_bond = 2.1274 E_angle = 5.2217 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.9560 -E_coul = 14698.1134 E_long = -19509.0564 Press = -189.1241 -Volume = 10796.5136 -SHAKE stats (type/ave/delta) on step 6000 - 3 0.999933 4.06488e-06 - 4 109.47 0.000421337 ----------------- Step 6000 ----- CPU = 15.5996 (sec) ---------------- -TotEng = -3356.5421 KinEng = 636.6339 Temp = 293.3757 -PotEng = -3993.1760 E_bond = 3.8314 E_angle = 6.2266 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3068 -E_coul = 14788.6262 E_long = -19511.1671 Press = -441.5708 -Volume = 10723.2351 -SHAKE stats (type/ave/delta) on step 7000 - 3 0.999971 5.75071e-06 - 4 109.47 0.000515862 ----------------- Step 7000 ----- CPU = 18.1851 (sec) ---------------- -TotEng = -3368.9973 KinEng = 664.7500 Temp = 306.3322 -PotEng = -4033.7473 E_bond = 3.5978 E_angle = 5.1687 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.3701 -E_coul = 14754.8134 E_long = -19509.6973 Press = -752.9520 -Volume = 10726.3512 -SHAKE stats (type/ave/delta) on step 8000 - 3 1.00004 1.1238e-05 - 4 109.47 0.000965507 ----------------- Step 8000 ----- CPU = 20.7585 (sec) ---------------- -TotEng = -3366.8314 KinEng = 627.2048 Temp = 289.0305 -PotEng = -3994.0362 E_bond = 4.1194 E_angle = 3.1871 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.0225 -E_coul = 14783.3060 E_long = -19506.6712 Press = -709.3225 -Volume = 10977.9208 -SHAKE stats (type/ave/delta) on step 9000 - 3 0.99999 4.08999e-06 - 4 109.47 0.000363307 ----------------- Step 9000 ----- CPU = 23.3980 (sec) ---------------- -TotEng = -3337.1202 KinEng = 656.6385 Temp = 302.5943 -PotEng = -3993.7587 E_bond = 5.9913 E_angle = 4.5025 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 835.6188 -E_coul = 14668.2731 E_long = -19508.1445 Press = 1214.9842 -Volume = 11026.6473 -SHAKE stats (type/ave/delta) on step 10000 - 3 0.999986 9.38482e-06 - 4 109.47 0.00111843 ----------------- Step 10000 ----- CPU = 25.9861 (sec) ---------------- -TotEng = -3299.3941 KinEng = 662.2519 Temp = 305.1810 -PotEng = -3961.6460 E_bond = 3.1760 E_angle = 9.0155 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.8136 -E_coul = 14790.2883 E_long = -19507.9393 Press = 357.3874 -Volume = 10792.2526 -SHAKE stats (type/ave/delta) on step 11000 - 3 0.99991 4.56616e-06 - 4 109.47 0.000411464 ----------------- Step 11000 ----- CPU = 28.7632 (sec) ---------------- -TotEng = -3359.9193 KinEng = 660.7998 Temp = 304.5119 -PotEng = -4020.7190 E_bond = 6.7083 E_angle = 2.7579 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.9838 -E_coul = 14691.7333 E_long = -19506.9024 Press = 555.2480 -Volume = 10694.3196 -SHAKE stats (type/ave/delta) on step 12000 - 3 0.999974 7.1225e-06 - 4 109.47 0.000651457 ----------------- Step 12000 ----- CPU = 31.4934 (sec) ---------------- -TotEng = -3369.1261 KinEng = 657.5218 Temp = 303.0013 -PotEng = -4026.6479 E_bond = 5.1215 E_angle = 4.6455 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.6974 -E_coul = 14683.6592 E_long = -19505.7714 Press = 1488.0800 -Volume = 10481.9377 -SHAKE stats (type/ave/delta) on step 13000 - 3 1.00005 4.27715e-06 - 4 109.47 0.000346074 ----------------- Step 13000 ----- CPU = 34.2063 (sec) ---------------- -TotEng = -3380.5640 KinEng = 633.2727 Temp = 291.8267 -PotEng = -4013.8367 E_bond = 9.8106 E_angle = 3.0541 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.6753 -E_coul = 14696.8029 E_long = -19509.1795 Press = 961.9746 -Volume = 10765.9763 -SHAKE stats (type/ave/delta) on step 14000 - 3 0.999868 5.22033e-06 - 4 109.47 0.00045504 ----------------- Step 14000 ----- CPU = 36.9053 (sec) ---------------- -TotEng = -3371.6447 KinEng = 654.6392 Temp = 301.6729 -PotEng = -4026.2840 E_bond = 6.6136 E_angle = 3.7300 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.2698 -E_coul = 14674.1335 E_long = -19509.0310 Press = 654.5133 -Volume = 10807.9392 -SHAKE stats (type/ave/delta) on step 15000 - 3 1.00002 7.48819e-06 - 4 109.47 0.000821245 ----------------- Step 15000 ----- CPU = 39.5361 (sec) ---------------- -TotEng = -3313.2819 KinEng = 676.6967 Temp = 311.8375 -PotEng = -3989.9787 E_bond = 3.5980 E_angle = 4.8363 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.8436 -E_coul = 14778.5503 E_long = -19509.8070 Press = -505.1340 -Volume = 10921.5609 -SHAKE stats (type/ave/delta) on step 16000 - 3 1.00021 5.72948e-06 - 4 109.47 0.00052899 ----------------- Step 16000 ----- CPU = 42.2056 (sec) ---------------- -TotEng = -3337.3157 KinEng = 665.4742 Temp = 306.6659 -PotEng = -4002.7899 E_bond = 2.7797 E_angle = 2.8047 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.3160 -E_coul = 14761.4644 E_long = -19509.1547 Press = -306.3012 -Volume = 10920.0900 -SHAKE stats (type/ave/delta) on step 17000 - 3 0.9999 6.98725e-06 - 4 109.47 0.000644731 ----------------- Step 17000 ----- CPU = 44.8569 (sec) ---------------- -TotEng = -3383.0840 KinEng = 643.1640 Temp = 296.3849 -PotEng = -4026.2480 E_bond = 4.6580 E_angle = 1.5206 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.8984 -E_coul = 14672.9716 E_long = -19507.2966 Press = 1197.9072 -Volume = 10727.5506 -SHAKE stats (type/ave/delta) on step 18000 - 3 1.00004 6.56083e-06 - 4 109.47 0.000412923 ----------------- Step 18000 ----- CPU = 47.5376 (sec) ---------------- -TotEng = -3361.3674 KinEng = 648.3401 Temp = 298.7702 -PotEng = -4009.7076 E_bond = 5.9945 E_angle = 4.3526 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.8552 -E_coul = 14714.9492 E_long = -19508.8591 Press = 280.3968 -Volume = 10774.0319 -SHAKE stats (type/ave/delta) on step 19000 - 3 0.999871 5.04352e-06 - 4 109.47 0.000546504 ----------------- Step 19000 ----- CPU = 50.1905 (sec) ---------------- -TotEng = -3400.9722 KinEng = 664.7656 Temp = 306.3394 -PotEng = -4065.7379 E_bond = 5.6146 E_angle = 4.0687 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 845.1420 -E_coul = 14588.0941 E_long = -19508.6574 Press = 1099.3044 -Volume = 10893.2969 -SHAKE stats (type/ave/delta) on step 20000 - 3 0.99996 7.44263e-06 - 4 109.47 0.000575756 ----------------- Step 20000 ----- CPU = 52.8588 (sec) ---------------- -TotEng = -3342.7932 KinEng = 633.1859 Temp = 291.7867 -PotEng = -3975.9791 E_bond = 4.6322 E_angle = 4.1257 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.0158 -E_coul = 14754.7944 E_long = -19509.5472 Press = 442.0063 -Volume = 10870.1919 -SHAKE stats (type/ave/delta) on step 21000 - 3 1 4.33906e-06 - 4 109.47 0.000465669 ----------------- Step 21000 ----- CPU = 55.4987 (sec) ---------------- -TotEng = -3353.6597 KinEng = 635.2145 Temp = 292.7216 -PotEng = -3988.8742 E_bond = 2.0383 E_angle = 5.0747 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.0583 -E_coul = 14747.5439 E_long = -19507.5893 Press = 603.4435 -Volume = 10779.0889 -SHAKE stats (type/ave/delta) on step 22000 - 3 1.00001 7.2255e-06 - 4 109.47 0.00067815 ----------------- Step 22000 ----- CPU = 58.1644 (sec) ---------------- -TotEng = -3312.2642 KinEng = 640.8655 Temp = 295.3257 -PotEng = -3953.1297 E_bond = 7.3631 E_angle = 2.1331 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8642 -E_coul = 14799.7071 E_long = -19509.1972 Press = 468.3412 -Volume = 10966.0424 -SHAKE stats (type/ave/delta) on step 23000 - 3 0.999989 6.21236e-06 - 4 109.47 0.000542363 ----------------- Step 23000 ----- CPU = 60.8391 (sec) ---------------- -TotEng = -3317.4705 KinEng = 646.9816 Temp = 298.1441 -PotEng = -3964.4521 E_bond = 1.7669 E_angle = 5.2106 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.4940 -E_coul = 14845.3393 E_long = -19509.2629 Press = -740.0037 -Volume = 10774.3588 -SHAKE stats (type/ave/delta) on step 24000 - 3 0.999973 8.72206e-06 - 4 109.47 0.000934827 ----------------- Step 24000 ----- CPU = 63.5664 (sec) ---------------- -TotEng = -3424.7992 KinEng = 618.4369 Temp = 284.9901 -PotEng = -4043.2361 E_bond = 4.8205 E_angle = 2.8361 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.8187 -E_coul = 14749.5794 E_long = -19510.2907 Press = -1140.5984 -Volume = 10634.8716 -SHAKE stats (type/ave/delta) on step 25000 - 3 1.00004 7.2775e-06 - 4 109.47 0.000534332 ----------------- Step 25000 ----- CPU = 66.1741 (sec) ---------------- -TotEng = -3411.2435 KinEng = 644.8368 Temp = 297.1558 -PotEng = -4056.0804 E_bond = 2.8356 E_angle = 4.6457 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.7784 -E_coul = 14642.2819 E_long = -19507.6219 Press = 791.2355 -Volume = 10803.0473 -SHAKE stats (type/ave/delta) on step 26000 - 3 0.999829 1.0609e-05 - 4 109.47 0.00111324 ----------------- Step 26000 ----- CPU = 68.7854 (sec) ---------------- -TotEng = -3311.6689 KinEng = 694.0003 Temp = 319.8114 -PotEng = -4005.6691 E_bond = 4.4956 E_angle = 7.9671 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.9514 -E_coul = 14762.8371 E_long = -19506.9204 Press = -902.1757 -Volume = 10907.5502 -SHAKE stats (type/ave/delta) on step 27000 - 3 1 4.30881e-06 - 4 109.47 0.000487017 ----------------- Step 27000 ----- CPU = 71.3853 (sec) ---------------- -TotEng = -3338.9453 KinEng = 656.4450 Temp = 302.5051 -PotEng = -3995.3903 E_bond = 3.4654 E_angle = 3.0814 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.7132 -E_coul = 14700.7746 E_long = -19507.4249 Press = 1188.0880 -Volume = 10826.0266 -SHAKE stats (type/ave/delta) on step 28000 - 3 0.999887 8.31497e-06 - 4 109.47 0.000617067 ----------------- Step 28000 ----- CPU = 73.9710 (sec) ---------------- -TotEng = -3347.1431 KinEng = 673.5979 Temp = 310.4095 -PotEng = -4020.7410 E_bond = 5.9891 E_angle = 2.3241 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.9719 -E_coul = 14731.8244 E_long = -19509.8504 Press = -296.1050 -Volume = 11061.3421 -SHAKE stats (type/ave/delta) on step 29000 - 3 1.00005 6.62665e-06 - 4 109.47 0.000483596 ----------------- Step 29000 ----- CPU = 76.5271 (sec) ---------------- -TotEng = -3373.0264 KinEng = 650.3958 Temp = 299.7175 -PotEng = -4023.4222 E_bond = 3.6322 E_angle = 7.5685 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.8540 -E_coul = 14694.4152 E_long = -19505.8921 Press = -474.2660 -Volume = 11064.5101 -SHAKE stats (type/ave/delta) on step 30000 - 3 0.999916 5.01344e-06 - 4 109.47 0.000575105 ----------------- Step 30000 ----- CPU = 79.0981 (sec) ---------------- -TotEng = -3396.0022 KinEng = 669.0989 Temp = 308.3363 -PotEng = -4065.1011 E_bond = 3.1423 E_angle = 4.8828 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.0933 -E_coul = 14623.2163 E_long = -19505.4358 Press = 641.1466 -Volume = 10811.8559 -SHAKE stats (type/ave/delta) on step 31000 - 3 0.999953 6.32075e-06 - 4 109.47 0.000548504 ----------------- Step 31000 ----- CPU = 81.6580 (sec) ---------------- -TotEng = -3287.6072 KinEng = 671.2190 Temp = 309.3133 -PotEng = -3958.8262 E_bond = 3.4099 E_angle = 4.1498 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.8408 -E_coul = 14815.4455 E_long = -19510.6723 Press = -423.1408 -Volume = 11042.7187 -SHAKE stats (type/ave/delta) on step 32000 - 3 1.00014 4.88323e-06 - 4 109.47 0.000380437 ----------------- Step 32000 ----- CPU = 84.2985 (sec) ---------------- -TotEng = -3306.3382 KinEng = 690.8915 Temp = 318.3788 -PotEng = -3997.2296 E_bond = 1.6900 E_angle = 2.4343 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.9288 -E_coul = 14740.6817 E_long = -19509.9644 Press = 549.5888 -Volume = 10851.3462 -SHAKE stats (type/ave/delta) on step 33000 - 3 1.00005 6.75663e-06 - 4 109.47 0.000511262 ----------------- Step 33000 ----- CPU = 86.9159 (sec) ---------------- -TotEng = -3315.5978 KinEng = 659.3826 Temp = 303.8588 -PotEng = -3974.9804 E_bond = 1.3723 E_angle = 4.8466 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.0010 -E_coul = 14808.2233 E_long = -19506.4236 Press = -613.3194 -Volume = 10882.1046 -SHAKE stats (type/ave/delta) on step 34000 - 3 0.99997 5.89932e-06 - 4 109.47 0.000461069 ----------------- Step 34000 ----- CPU = 89.4787 (sec) ---------------- -TotEng = -3390.2301 KinEng = 643.0803 Temp = 296.3463 -PotEng = -4033.3104 E_bond = 0.9047 E_angle = 4.6757 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4428 -E_coul = 14708.0039 E_long = -19506.3374 Press = -213.8166 -Volume = 10968.4989 -SHAKE stats (type/ave/delta) on step 35000 - 3 1.00012 7.00646e-06 - 4 109.47 0.000458092 ----------------- Step 35000 ----- CPU = 92.0327 (sec) ---------------- -TotEng = -3352.4439 KinEng = 649.2427 Temp = 299.1861 -PotEng = -4001.6866 E_bond = 5.1680 E_angle = 2.7366 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.0337 -E_coul = 14753.8405 E_long = -19507.4654 Press = 13.7718 -Volume = 10859.8472 -SHAKE stats (type/ave/delta) on step 36000 - 3 0.999916 1.23243e-05 - 4 109.47 0.00115816 ----------------- Step 36000 ----- CPU = 94.8138 (sec) ---------------- -TotEng = -3367.3179 KinEng = 647.7588 Temp = 298.5023 -PotEng = -4015.0767 E_bond = 3.9704 E_angle = 1.7084 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.3937 -E_coul = 14704.4541 E_long = -19505.6032 Press = 405.1821 -Volume = 10853.0293 -SHAKE stats (type/ave/delta) on step 37000 - 3 1.00005 1.07376e-05 - 4 109.47 0.000978327 ----------------- Step 37000 ----- CPU = 97.5129 (sec) ---------------- -TotEng = -3278.5807 KinEng = 699.0995 Temp = 322.1612 -PotEng = -3977.6802 E_bond = 1.6318 E_angle = 3.5867 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.5604 -E_coul = 14803.5315 E_long = -19507.9907 Press = 152.3001 -Volume = 10696.2324 -SHAKE stats (type/ave/delta) on step 38000 - 3 0.999947 8.90631e-06 - 4 109.47 0.00118067 ----------------- Step 38000 ----- CPU = 100.1983 (sec) ---------------- -TotEng = -3339.9286 KinEng = 674.1763 Temp = 310.6761 -PotEng = -4014.1050 E_bond = 3.4867 E_angle = 4.0872 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.6017 -E_coul = 14770.4200 E_long = -19508.7005 Press = -804.8636 -Volume = 10821.5121 -SHAKE stats (type/ave/delta) on step 39000 - 3 1 7.26781e-06 - 4 109.47 0.000548548 ----------------- Step 39000 ----- CPU = 102.8898 (sec) ---------------- -TotEng = -3346.5293 KinEng = 666.1913 Temp = 306.9964 -PotEng = -4012.7206 E_bond = 5.8056 E_angle = 2.8939 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7231 -E_coul = 14725.0929 E_long = -19509.2361 Press = 807.0924 -Volume = 10660.6522 -SHAKE stats (type/ave/delta) on step 40000 - 3 0.999976 3.54082e-06 - 4 109.47 0.000399189 ----------------- Step 40000 ----- CPU = 105.5738 (sec) ---------------- -TotEng = -3397.1575 KinEng = 656.6322 Temp = 302.5913 -PotEng = -4053.7897 E_bond = 4.3123 E_angle = 2.9391 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.0321 -E_coul = 14626.1497 E_long = -19508.2229 Press = 1215.8552 -Volume = 10685.7282 -SHAKE stats (type/ave/delta) on step 41000 - 3 1.00008 8.29225e-06 - 4 109.47 0.000707408 ----------------- Step 41000 ----- CPU = 108.2497 (sec) ---------------- -TotEng = -3345.1056 KinEng = 655.4888 Temp = 302.0644 -PotEng = -4000.5944 E_bond = 4.5340 E_angle = 3.3576 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.4447 -E_coul = 14764.4388 E_long = -19509.3695 Press = -352.3329 -Volume = 10837.5199 -SHAKE stats (type/ave/delta) on step 42000 - 3 0.999943 4.10233e-06 - 4 109.47 0.000346525 ----------------- Step 42000 ----- CPU = 110.9509 (sec) ---------------- -TotEng = -3380.0785 KinEng = 634.4909 Temp = 292.3881 -PotEng = -4014.5694 E_bond = 2.4657 E_angle = 4.9161 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.5692 -E_coul = 14715.1940 E_long = -19508.7143 Press = 186.8086 -Volume = 10786.9927 -SHAKE stats (type/ave/delta) on step 43000 - 3 0.999977 3.92721e-06 - 4 109.47 0.000374236 ----------------- Step 43000 ----- CPU = 113.7132 (sec) ---------------- -TotEng = -3390.6442 KinEng = 661.0857 Temp = 304.6436 -PotEng = -4051.7299 E_bond = 2.6258 E_angle = 3.3147 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.1092 -E_coul = 14671.5528 E_long = -19509.3325 Press = -229.4850 -Volume = 11024.5951 -SHAKE stats (type/ave/delta) on step 44000 - 3 1.00002 6.63982e-06 - 4 109.47 0.000641679 ----------------- Step 44000 ----- CPU = 116.4389 (sec) ---------------- -TotEng = -3461.0205 KinEng = 629.9073 Temp = 290.2759 -PotEng = -4090.9278 E_bond = 2.2398 E_angle = 1.5063 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.2218 -E_coul = 14629.5645 E_long = -19511.4603 Press = 8.7014 -Volume = 10890.5555 -SHAKE stats (type/ave/delta) on step 45000 - 3 0.99992 4.06705e-06 - 4 109.47 0.000380451 ----------------- Step 45000 ----- CPU = 119.0916 (sec) ---------------- -TotEng = -3414.7322 KinEng = 664.2037 Temp = 306.0805 -PotEng = -4078.9359 E_bond = 3.0963 E_angle = 3.2408 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.0248 -E_coul = 14626.1573 E_long = -19509.4550 Press = 262.9261 -Volume = 10880.4663 -SHAKE stats (type/ave/delta) on step 46000 - 3 1.00001 3.63023e-06 - 4 109.47 0.000363457 ----------------- Step 46000 ----- CPU = 121.7806 (sec) ---------------- -TotEng = -3312.9515 KinEng = 694.9095 Temp = 320.2304 -PotEng = -4007.8610 E_bond = 3.8262 E_angle = 5.4270 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.5556 -E_coul = 14766.3183 E_long = -19509.9880 Press = -281.8670 -Volume = 10782.8193 -SHAKE stats (type/ave/delta) on step 47000 - 3 1.00005 6.92065e-06 - 4 109.47 0.000536779 ----------------- Step 47000 ----- CPU = 124.6094 (sec) ---------------- -TotEng = -3337.6614 KinEng = 653.4341 Temp = 301.1176 -PotEng = -3991.0956 E_bond = 2.8048 E_angle = 5.6029 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.7583 -E_coul = 14765.5221 E_long = -19507.7836 Press = 133.4187 -Volume = 10607.9451 -SHAKE stats (type/ave/delta) on step 48000 - 3 1.00008 4.16395e-06 - 4 109.47 0.000378244 ----------------- Step 48000 ----- CPU = 127.3720 (sec) ---------------- -TotEng = -3357.4329 KinEng = 624.2184 Temp = 287.6543 -PotEng = -3981.6513 E_bond = 3.4690 E_angle = 2.4602 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.5910 -E_coul = 14778.0131 E_long = -19505.1846 Press = 126.9771 -Volume = 10626.5976 -SHAKE stats (type/ave/delta) on step 49000 - 3 1.00004 8.38162e-06 - 4 109.47 0.000491818 ----------------- Step 49000 ----- CPU = 130.1601 (sec) ---------------- -TotEng = -3363.5717 KinEng = 655.8734 Temp = 302.2417 -PotEng = -4019.4451 E_bond = 1.7059 E_angle = 2.8552 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.9754 -E_coul = 14767.5243 E_long = -19510.5060 Press = -577.2362 -Volume = 10765.0389 -SHAKE stats (type/ave/delta) on step 50000 - 3 0.999941 1.1546e-05 - 4 109.47 0.000717142 ----------------- Step 50000 ----- CPU = 132.8800 (sec) ---------------- -TotEng = -3356.9935 KinEng = 680.2982 Temp = 313.4972 -PotEng = -4037.2917 E_bond = 1.9787 E_angle = 3.1436 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.4956 -E_coul = 14717.3986 E_long = -19507.3082 Press = -288.5396 -Volume = 10928.7039 -SHAKE stats (type/ave/delta) on step 51000 - 3 0.999891 5.99529e-06 - 4 109.47 0.000609239 ----------------- Step 51000 ----- CPU = 135.5494 (sec) ---------------- -TotEng = -3344.2731 KinEng = 666.1781 Temp = 306.9903 -PotEng = -4010.4513 E_bond = 1.7824 E_angle = 6.9517 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.5468 -E_coul = 14733.2857 E_long = -19508.0179 Press = -457.4773 -Volume = 11082.8924 -SHAKE stats (type/ave/delta) on step 52000 - 3 0.999987 5.37912e-06 - 4 109.47 0.000443765 ----------------- Step 52000 ----- CPU = 138.2299 (sec) ---------------- -TotEng = -3348.4418 KinEng = 667.0113 Temp = 307.3743 -PotEng = -4015.4531 E_bond = 1.4031 E_angle = 4.8468 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6624 -E_coul = 14751.8164 E_long = -19507.1817 Press = -447.4059 -Volume = 10808.2403 -SHAKE stats (type/ave/delta) on step 53000 - 3 1.00009 1.05921e-05 - 4 109.47 0.000599242 ----------------- Step 53000 ----- CPU = 140.9935 (sec) ---------------- -TotEng = -3410.2765 KinEng = 643.9483 Temp = 296.7463 -PotEng = -4054.2249 E_bond = 1.7452 E_angle = 4.4182 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.1059 -E_coul = 14685.8814 E_long = -19507.3756 Press = 25.9342 -Volume = 10692.2281 -SHAKE stats (type/ave/delta) on step 54000 - 3 1.00003 6.94748e-06 - 4 109.47 0.000599487 ----------------- Step 54000 ----- CPU = 143.6626 (sec) ---------------- -TotEng = -3323.0620 KinEng = 665.4455 Temp = 306.6527 -PotEng = -3988.5075 E_bond = 1.1628 E_angle = 3.6079 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.0532 -E_coul = 14739.3211 E_long = -19507.6526 Press = 700.6777 -Volume = 10773.2170 -SHAKE stats (type/ave/delta) on step 55000 - 3 0.999937 5.77912e-06 - 4 109.47 0.000545554 ----------------- Step 55000 ----- CPU = 146.3397 (sec) ---------------- -TotEng = -3345.9768 KinEng = 641.6563 Temp = 295.6901 -PotEng = -3987.6332 E_bond = 3.0918 E_angle = 2.8181 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6732 -E_coul = 14803.1984 E_long = -19509.4147 Press = -659.6372 -Volume = 10794.9059 -SHAKE stats (type/ave/delta) on step 56000 - 3 1.00001 5.93998e-06 - 4 109.47 0.000514544 ----------------- Step 56000 ----- CPU = 149.0365 (sec) ---------------- -TotEng = -3369.3103 KinEng = 662.6621 Temp = 305.3700 -PotEng = -4031.9724 E_bond = 1.1321 E_angle = 5.9389 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1885 -E_coul = 14725.1527 E_long = -19507.3845 Press = -1163.5867 -Volume = 11248.1472 -SHAKE stats (type/ave/delta) on step 57000 - 3 0.999943 4.99479e-06 - 4 109.47 0.000418127 ----------------- Step 57000 ----- CPU = 151.7114 (sec) ---------------- -TotEng = -3355.0584 KinEng = 651.3603 Temp = 300.1619 -PotEng = -4006.4187 E_bond = 2.5936 E_angle = 2.5451 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.7925 -E_coul = 14724.7256 E_long = -19510.0754 Press = 734.7120 -Volume = 10589.7190 -SHAKE stats (type/ave/delta) on step 58000 - 3 1.00006 7.60652e-06 - 4 109.47 0.000670406 ----------------- Step 58000 ----- CPU = 154.3847 (sec) ---------------- -TotEng = -3335.0842 KinEng = 671.5461 Temp = 309.4640 -PotEng = -4006.6303 E_bond = 0.9563 E_angle = 3.4776 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.6387 -E_coul = 14815.0965 E_long = -19505.7994 Press = -1358.1906 -Volume = 10866.1358 -SHAKE stats (type/ave/delta) on step 59000 - 3 0.999986 5.83565e-06 - 4 109.47 0.000509254 ----------------- Step 59000 ----- CPU = 157.0444 (sec) ---------------- -TotEng = -3336.1386 KinEng = 651.0545 Temp = 300.0210 -PotEng = -3987.1931 E_bond = 1.6871 E_angle = 1.2997 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.6026 -E_coul = 14740.9425 E_long = -19506.7249 Press = 273.4947 -Volume = 10866.4508 -SHAKE stats (type/ave/delta) on step 60000 - 3 0.999995 5.70197e-06 - 4 109.47 0.000562763 ----------------- Step 60000 ----- CPU = 159.7606 (sec) ---------------- -TotEng = -3419.3336 KinEng = 626.2853 Temp = 288.6068 -PotEng = -4045.6189 E_bond = 0.8411 E_angle = 2.9147 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.2137 -E_coul = 14699.4420 E_long = -19510.0304 Press = -360.8897 -Volume = 10900.4274 -SHAKE stats (type/ave/delta) on step 61000 - 3 1.00003 5.97779e-06 - 4 109.47 0.000494594 ----------------- Step 61000 ----- CPU = 162.3077 (sec) ---------------- -TotEng = -3377.8068 KinEng = 656.0726 Temp = 302.3335 -PotEng = -4033.8794 E_bond = 1.4962 E_angle = 3.4617 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9210 -E_coul = 14734.9392 E_long = -19508.6974 Press = -593.2555 -Volume = 10905.8826 -SHAKE stats (type/ave/delta) on step 62000 - 3 1.00005 7.83457e-06 - 4 109.47 0.000996642 ----------------- Step 62000 ----- CPU = 164.7968 (sec) ---------------- -TotEng = -3369.1008 KinEng = 648.6775 Temp = 298.9256 -PotEng = -4017.7783 E_bond = 0.9522 E_angle = 2.6851 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.3205 -E_coul = 14722.9556 E_long = -19509.6917 Press = 16.9858 -Volume = 10886.4434 -SHAKE stats (type/ave/delta) on step 63000 - 3 1.00008 7.87789e-06 - 4 109.47 0.000545526 ----------------- Step 63000 ----- CPU = 167.3002 (sec) ---------------- -TotEng = -3285.2907 KinEng = 663.3137 Temp = 305.6703 -PotEng = -3948.6044 E_bond = 1.6862 E_angle = 2.3154 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.4613 -E_coul = 14854.9895 E_long = -19505.0568 Press = -797.0758 -Volume = 11032.9552 -SHAKE stats (type/ave/delta) on step 64000 - 3 0.999841 4.7219e-06 - 4 109.47 0.000371275 ----------------- Step 64000 ----- CPU = 169.8406 (sec) ---------------- -TotEng = -3310.3743 KinEng = 644.1374 Temp = 296.8334 -PotEng = -3954.5116 E_bond = 2.2772 E_angle = 2.8896 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3607 -E_coul = 14810.4564 E_long = -19506.4955 Press = 496.0738 -Volume = 10556.2470 -SHAKE stats (type/ave/delta) on step 65000 - 3 0.999947 7.61737e-06 - 4 109.47 0.000646957 ----------------- Step 65000 ----- CPU = 172.3939 (sec) ---------------- -TotEng = -3395.6245 KinEng = 643.6469 Temp = 296.6074 -PotEng = -4039.2714 E_bond = 2.4139 E_angle = 3.0150 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.9417 -E_coul = 14713.4311 E_long = -19506.0730 Press = -295.3762 -Volume = 10939.2436 -SHAKE stats (type/ave/delta) on step 66000 - 3 0.999953 4.6585e-06 - 4 109.47 0.000422332 ----------------- Step 66000 ----- CPU = 174.9074 (sec) ---------------- -TotEng = -3301.5773 KinEng = 662.1156 Temp = 305.1182 -PotEng = -3963.6929 E_bond = 1.3633 E_angle = 2.3575 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6339 -E_coul = 14811.9321 E_long = -19508.9797 Press = -142.6044 -Volume = 10915.9096 -SHAKE stats (type/ave/delta) on step 67000 - 3 1.00011 9.24189e-06 - 4 109.47 0.000672137 ----------------- Step 67000 ----- CPU = 177.3992 (sec) ---------------- -TotEng = -3330.0155 KinEng = 658.0608 Temp = 303.2497 -PotEng = -3988.0762 E_bond = 0.9209 E_angle = 4.1211 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5333 -E_coul = 14768.5687 E_long = -19506.2203 Press = 94.6771 -Volume = 10705.4393 -SHAKE stats (type/ave/delta) on step 68000 - 3 1.0001 1.8605e-05 - 4 109.47 0.00117373 ----------------- Step 68000 ----- CPU = 179.8761 (sec) ---------------- -TotEng = -3350.0406 KinEng = 632.2337 Temp = 291.3479 -PotEng = -3982.2743 E_bond = 0.9986 E_angle = 4.0889 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.6089 -E_coul = 14784.9182 E_long = -19507.8889 Press = 263.6062 -Volume = 10728.5025 -SHAKE stats (type/ave/delta) on step 69000 - 3 1.00006 1.12521e-05 - 4 109.47 0.000612775 ----------------- Step 69000 ----- CPU = 182.3876 (sec) ---------------- -TotEng = -3413.6465 KinEng = 624.8159 Temp = 287.9297 -PotEng = -4038.4625 E_bond = 0.6801 E_angle = 3.4549 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.6368 -E_coul = 14682.6932 E_long = -19509.9275 Press = 606.1702 -Volume = 10648.9823 -SHAKE stats (type/ave/delta) on step 70000 - 3 1.00001 3.71218e-06 - 4 109.47 0.000371251 ----------------- Step 70000 ----- CPU = 184.8906 (sec) ---------------- -TotEng = -3442.0392 KinEng = 606.0215 Temp = 279.2688 -PotEng = -4048.0607 E_bond = 0.4866 E_angle = 2.2540 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.4613 -E_coul = 14661.1174 E_long = -19508.3800 Press = 330.2604 -Volume = 10837.8745 -SHAKE stats (type/ave/delta) on step 71000 - 3 1.00009 4.30501e-06 - 4 109.47 0.000393267 ----------------- Step 71000 ----- CPU = 187.3456 (sec) ---------------- -TotEng = -3305.3225 KinEng = 680.5776 Temp = 313.6259 -PotEng = -3985.9001 E_bond = 1.2468 E_angle = 1.8132 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.7499 -E_coul = 14825.5750 E_long = -19510.2850 Press = -954.5711 -Volume = 10825.1066 -SHAKE stats (type/ave/delta) on step 72000 - 3 0.99986 2.07389e-05 - 4 109.47 0.00120392 ----------------- Step 72000 ----- CPU = 190.0663 (sec) ---------------- -TotEng = -3357.5212 KinEng = 664.4255 Temp = 306.1827 -PotEng = -4021.9467 E_bond = 1.6192 E_angle = 2.1607 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.1715 -E_coul = 14736.7084 E_long = -19510.6066 Press = -296.4732 -Volume = 10917.2683 -SHAKE stats (type/ave/delta) on step 73000 - 3 1.00006 7.10562e-06 - 4 109.47 0.000679642 ----------------- Step 73000 ----- CPU = 192.6574 (sec) ---------------- -TotEng = -3362.2069 KinEng = 659.0536 Temp = 303.7072 -PotEng = -4021.2606 E_bond = 0.8747 E_angle = 2.9192 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.5440 -E_coul = 14682.3468 E_long = -19509.9453 Press = 1269.1318 -Volume = 10690.8987 -SHAKE stats (type/ave/delta) on step 74000 - 3 0.999977 3.78488e-06 - 4 109.47 0.000345569 ----------------- Step 74000 ----- CPU = 195.1973 (sec) ---------------- -TotEng = -3326.9749 KinEng = 691.5354 Temp = 318.6755 -PotEng = -4018.5103 E_bond = 1.2749 E_angle = 1.5178 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.3455 -E_coul = 14667.1611 E_long = -19508.8096 Press = 755.5626 -Volume = 11084.9695 -SHAKE stats (type/ave/delta) on step 75000 - 3 1.0001 3.87976e-06 - 4 109.47 0.000340175 ----------------- Step 75000 ----- CPU = 197.8124 (sec) ---------------- -TotEng = -3378.7787 KinEng = 668.9519 Temp = 308.2686 -PotEng = -4047.7307 E_bond = 1.7223 E_angle = 1.6364 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.4049 -E_coul = 14674.9262 E_long = -19507.4204 Press = 61.2848 -Volume = 10980.2098 -SHAKE stats (type/ave/delta) on step 76000 - 3 0.999925 7.02714e-06 - 4 109.47 0.000410518 ----------------- Step 76000 ----- CPU = 200.4237 (sec) ---------------- -TotEng = -3390.4132 KinEng = 623.0007 Temp = 287.0932 -PotEng = -4013.4139 E_bond = 2.1864 E_angle = 3.1332 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.7848 -E_coul = 14765.7711 E_long = -19506.2894 Press = -934.8202 -Volume = 11088.5353 -SHAKE stats (type/ave/delta) on step 77000 - 3 0.999991 6.12433e-06 - 4 109.47 0.000529967 ----------------- Step 77000 ----- CPU = 203.0580 (sec) ---------------- -TotEng = -3338.5240 KinEng = 639.7705 Temp = 294.8211 -PotEng = -3978.2945 E_bond = 2.9143 E_angle = 4.0496 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0366 -E_coul = 14763.8511 E_long = -19507.1461 Press = 428.6170 -Volume = 10785.4242 -SHAKE stats (type/ave/delta) on step 78000 - 3 1.00003 1.203e-05 - 4 109.47 0.00109932 ----------------- Step 78000 ----- CPU = 205.6644 (sec) ---------------- -TotEng = -3351.5219 KinEng = 627.5366 Temp = 289.1834 -PotEng = -3979.0585 E_bond = 3.2309 E_angle = 1.8534 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.2126 -E_coul = 14836.6117 E_long = -19507.9670 Press = -1694.3923 -Volume = 11106.4835 -SHAKE stats (type/ave/delta) on step 79000 - 3 1 7.4921e-06 - 4 109.47 0.000679477 ----------------- Step 79000 ----- CPU = 208.2493 (sec) ---------------- -TotEng = -3371.7734 KinEng = 661.8952 Temp = 305.0167 -PotEng = -4033.6686 E_bond = 1.2524 E_angle = 2.3085 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.9943 -E_coul = 14729.8439 E_long = -19512.0677 Press = -633.6639 -Volume = 10983.5085 -SHAKE stats (type/ave/delta) on step 80000 - 3 1.00007 6.85081e-06 - 4 109.47 0.000568892 ----------------- Step 80000 ----- CPU = 210.8207 (sec) ---------------- -TotEng = -3362.7630 KinEng = 662.7381 Temp = 305.4051 -PotEng = -4025.5011 E_bond = 1.7024 E_angle = 3.5244 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6838 -E_coul = 14747.6396 E_long = -19508.0513 Press = -622.1251 -Volume = 10966.9458 -SHAKE stats (type/ave/delta) on step 81000 - 3 1.00005 3.9327e-06 - 4 109.47 0.00039462 ----------------- Step 81000 ----- CPU = 213.4528 (sec) ---------------- -TotEng = -3362.8467 KinEng = 665.2930 Temp = 306.5824 -PotEng = -4028.1397 E_bond = 1.3705 E_angle = 3.1350 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 847.7842 -E_coul = 14628.5003 E_long = -19508.9297 Press = 1698.4454 -Volume = 10914.8634 -SHAKE stats (type/ave/delta) on step 82000 - 3 0.999922 4.09028e-06 - 4 109.47 0.000370429 ----------------- Step 82000 ----- CPU = 216.0546 (sec) ---------------- -TotEng = -3391.7680 KinEng = 663.7542 Temp = 305.8733 -PotEng = -4055.5222 E_bond = 2.3680 E_angle = 2.3041 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.6396 -E_coul = 14637.8285 E_long = -19507.6625 Press = 861.1580 -Volume = 10834.9117 -SHAKE stats (type/ave/delta) on step 83000 - 3 1.00003 7.0015e-06 - 4 109.47 0.000561784 ----------------- Step 83000 ----- CPU = 218.7855 (sec) ---------------- -TotEng = -3352.4707 KinEng = 682.3652 Temp = 314.4497 -PotEng = -4034.8360 E_bond = 3.9567 E_angle = 1.8106 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.4765 -E_coul = 14718.7181 E_long = -19506.7979 Press = -174.2672 -Volume = 10905.1441 -SHAKE stats (type/ave/delta) on step 84000 - 3 0.999957 8.70919e-06 - 4 109.47 0.000551575 ----------------- Step 84000 ----- CPU = 221.4156 (sec) ---------------- -TotEng = -3370.9200 KinEng = 644.7378 Temp = 297.1101 -PotEng = -4015.6578 E_bond = 1.9333 E_angle = 3.2140 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.6388 -E_coul = 14671.9581 E_long = -19508.4020 Press = 1095.4722 -Volume = 10967.2121 -SHAKE stats (type/ave/delta) on step 85000 - 3 1.00001 4.91375e-06 - 4 109.47 0.000441284 ----------------- Step 85000 ----- CPU = 223.9533 (sec) ---------------- -TotEng = -3333.0973 KinEng = 664.5709 Temp = 306.2497 -PotEng = -3997.6681 E_bond = 1.2637 E_angle = 2.8946 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.1930 -E_coul = 14759.8352 E_long = -19508.8546 Press = -188.4652 -Volume = 10839.2698 -SHAKE stats (type/ave/delta) on step 86000 - 3 1.00007 1.51063e-05 - 4 109.47 0.00108157 ----------------- Step 86000 ----- CPU = 226.5264 (sec) ---------------- -TotEng = -3331.7588 KinEng = 657.3841 Temp = 302.9378 -PotEng = -3989.1429 E_bond = 0.6204 E_angle = 2.6604 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.3094 -E_coul = 14830.7155 E_long = -19506.4487 Press = -1185.2665 -Volume = 10900.5955 -SHAKE stats (type/ave/delta) on step 87000 - 3 0.999943 5.68927e-06 - 4 109.47 0.00045451 ----------------- Step 87000 ----- CPU = 229.0988 (sec) ---------------- -TotEng = -3338.3469 KinEng = 650.8672 Temp = 299.9347 -PotEng = -3989.2140 E_bond = 1.2453 E_angle = 3.9514 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.1701 -E_coul = 14729.1081 E_long = -19508.6888 Press = 836.9961 -Volume = 10677.7035 -SHAKE stats (type/ave/delta) on step 88000 - 3 1.00006 8.4521e-06 - 4 109.47 0.000920376 ----------------- Step 88000 ----- CPU = 231.6931 (sec) ---------------- -TotEng = -3354.1755 KinEng = 687.8228 Temp = 316.9647 -PotEng = -4041.9983 E_bond = 2.5577 E_angle = 4.6369 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.9506 -E_coul = 14698.3368 E_long = -19511.4804 Press = 90.5823 -Volume = 10736.9031 -SHAKE stats (type/ave/delta) on step 89000 - 3 1.00015 6.70922e-06 - 4 109.47 0.000512052 ----------------- Step 89000 ----- CPU = 234.3218 (sec) ---------------- -TotEng = -3472.4330 KinEng = 609.9708 Temp = 281.0887 -PotEng = -4082.4038 E_bond = 1.7764 E_angle = 5.4873 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.2759 -E_coul = 14622.9523 E_long = -19508.8957 Press = 293.1971 -Volume = 10645.1422 -SHAKE stats (type/ave/delta) on step 90000 - 3 0.999969 3.4986e-06 - 4 109.47 0.000351218 ----------------- Step 90000 ----- CPU = 236.9417 (sec) ---------------- -TotEng = -3386.8967 KinEng = 653.8445 Temp = 301.3067 -PotEng = -4040.7412 E_bond = 1.0510 E_angle = 3.0663 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.0853 -E_coul = 14674.7708 E_long = -19507.7145 Press = 242.8113 -Volume = 10877.3529 -SHAKE stats (type/ave/delta) on step 91000 - 3 1.00001 5.8932e-06 - 4 109.47 0.000557389 ----------------- Step 91000 ----- CPU = 239.4618 (sec) ---------------- -TotEng = -3375.4363 KinEng = 653.0793 Temp = 300.9541 -PotEng = -4028.5156 E_bond = 0.5126 E_angle = 2.1700 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.9461 -E_coul = 14695.4837 E_long = -19510.6281 Press = 757.0494 -Volume = 10697.5784 -SHAKE stats (type/ave/delta) on step 92000 - 3 0.999922 9.09257e-06 - 4 109.47 0.000836974 ----------------- Step 92000 ----- CPU = 242.0295 (sec) ---------------- -TotEng = -3347.6896 KinEng = 673.6774 Temp = 310.4461 -PotEng = -4021.3670 E_bond = 2.7372 E_angle = 2.3113 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.4488 -E_coul = 14681.1662 E_long = -19509.0304 Press = 398.0776 -Volume = 11025.5700 -SHAKE stats (type/ave/delta) on step 93000 - 3 0.999971 1.10657e-05 - 4 109.47 0.00117119 ----------------- Step 93000 ----- CPU = 244.5440 (sec) ---------------- -TotEng = -3381.6258 KinEng = 645.2368 Temp = 297.3401 -PotEng = -4026.8626 E_bond = 2.6228 E_angle = 2.2100 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.8745 -E_coul = 14715.4375 E_long = -19507.0074 Press = -206.7420 -Volume = 11036.3284 -SHAKE stats (type/ave/delta) on step 94000 - 3 1.00001 1.04438e-05 - 4 109.47 0.00105348 ----------------- Step 94000 ----- CPU = 247.0807 (sec) ---------------- -TotEng = -3344.9862 KinEng = 650.7278 Temp = 299.8705 -PotEng = -3995.7140 E_bond = 2.8546 E_angle = 2.0121 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.8723 -E_coul = 14706.3940 E_long = -19509.8470 Press = 554.7508 -Volume = 11155.2857 -SHAKE stats (type/ave/delta) on step 95000 - 3 1.00016 1.69373e-05 - 4 109.47 0.00119697 ----------------- Step 95000 ----- CPU = 249.5708 (sec) ---------------- -TotEng = -3344.8760 KinEng = 659.9015 Temp = 304.0979 -PotEng = -4004.7775 E_bond = 3.1925 E_angle = 3.5433 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.2746 -E_coul = 14717.3870 E_long = -19505.1749 Press = -124.3741 -Volume = 11241.2937 -SHAKE stats (type/ave/delta) on step 96000 - 3 0.999866 3.89426e-06 - 4 109.47 0.000362911 ----------------- Step 96000 ----- CPU = 252.1041 (sec) ---------------- -TotEng = -3381.9871 KinEng = 655.5254 Temp = 302.0813 -PotEng = -4037.5124 E_bond = 3.1998 E_angle = 2.5847 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1462 -E_coul = 14735.0937 E_long = -19506.5367 Press = -417.1190 -Volume = 10767.5121 -SHAKE stats (type/ave/delta) on step 97000 - 3 0.999908 6.55099e-06 - 4 109.47 0.000477112 ----------------- Step 97000 ----- CPU = 254.8412 (sec) ---------------- -TotEng = -3342.4093 KinEng = 666.1860 Temp = 306.9940 -PotEng = -4008.5953 E_bond = 3.8926 E_angle = 3.2225 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.8188 -E_coul = 14738.6568 E_long = -19509.1859 Press = -233.9654 -Volume = 10911.7254 -SHAKE stats (type/ave/delta) on step 98000 - 3 0.999872 3.92329e-06 - 4 109.47 0.000491962 ----------------- Step 98000 ----- CPU = 257.3995 (sec) ---------------- -TotEng = -3395.9465 KinEng = 645.0579 Temp = 297.2577 -PotEng = -4041.0045 E_bond = 1.5226 E_angle = 1.9688 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.5641 -E_coul = 14746.9755 E_long = -19509.0354 Press = -960.4178 -Volume = 10887.1877 -SHAKE stats (type/ave/delta) on step 99000 - 3 0.999986 6.78206e-06 - 4 109.47 0.000631311 ----------------- Step 99000 ----- CPU = 259.9927 (sec) ---------------- -TotEng = -3405.3579 KinEng = 662.4514 Temp = 305.2730 -PotEng = -4067.8094 E_bond = 2.8031 E_angle = 1.3426 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.9387 -E_coul = 14633.6321 E_long = -19508.5258 Press = 691.3339 -Volume = 10682.2139 -SHAKE stats (type/ave/delta) on step 100000 - 3 0.999966 4.07997e-06 - 4 109.47 0.000398846 ----------------- Step 100000 ----- CPU = 262.5668 (sec) ---------------- -TotEng = -3322.7040 KinEng = 664.7507 Temp = 306.3325 -PotEng = -3987.4547 E_bond = 3.2328 E_angle = 2.9591 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.5107 -E_coul = 14803.1014 E_long = -19509.2587 Press = -335.8828 -Volume = 10913.4022 -SHAKE stats (type/ave/delta) on step 101000 - 3 0.999973 7.56886e-06 - 4 109.47 0.000991994 ----------------- Step 101000 ----- CPU = 265.1339 (sec) ---------------- -TotEng = -3352.1024 KinEng = 654.6769 Temp = 301.6903 -PotEng = -4006.7793 E_bond = 1.2778 E_angle = 2.7799 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.9895 -E_coul = 14704.8106 E_long = -19509.6372 Press = 999.4650 -Volume = 10790.9390 -SHAKE stats (type/ave/delta) on step 102000 - 3 0.999879 5.22384e-06 - 4 109.47 0.000388435 ----------------- Step 102000 ----- CPU = 267.7305 (sec) ---------------- -TotEng = -3383.2798 KinEng = 617.9214 Temp = 284.7525 -PotEng = -4001.2011 E_bond = 2.5797 E_angle = 4.1474 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.6957 -E_coul = 14761.4376 E_long = -19508.0615 Press = -253.6443 -Volume = 10799.4781 -SHAKE stats (type/ave/delta) on step 103000 - 3 1.00001 4.58393e-06 - 4 109.47 0.000422812 ----------------- Step 103000 ----- CPU = 270.3038 (sec) ---------------- -TotEng = -3363.1906 KinEng = 644.0215 Temp = 296.7800 -PotEng = -4007.2121 E_bond = 2.9067 E_angle = 3.4328 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7515 -E_coul = 14787.4429 E_long = -19507.7461 Press = -1115.9352 -Volume = 10940.0326 -SHAKE stats (type/ave/delta) on step 104000 - 3 1.00002 8.42634e-06 - 4 109.47 0.000616045 ----------------- Step 104000 ----- CPU = 272.9016 (sec) ---------------- -TotEng = -3400.9153 KinEng = 667.3646 Temp = 307.5371 -PotEng = -4068.2800 E_bond = 2.6622 E_angle = 2.1175 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.6731 -E_coul = 14636.1283 E_long = -19511.8611 Press = 891.7742 -Volume = 10625.2899 -SHAKE stats (type/ave/delta) on step 105000 - 3 1.00003 3.6649e-06 - 4 109.47 0.000400373 ----------------- Step 105000 ----- CPU = 275.4748 (sec) ---------------- -TotEng = -3358.7226 KinEng = 651.6266 Temp = 300.2846 -PotEng = -4010.3492 E_bond = 1.4068 E_angle = 2.7525 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.0483 -E_coul = 14788.2513 E_long = -19509.8082 Press = -928.7997 -Volume = 10982.6466 -SHAKE stats (type/ave/delta) on step 106000 - 3 0.99998 4.19398e-06 - 4 109.47 0.00041429 ----------------- Step 106000 ----- CPU = 278.0575 (sec) ---------------- -TotEng = -3359.7985 KinEng = 647.7469 Temp = 298.4968 -PotEng = -4007.5454 E_bond = 2.2071 E_angle = 3.8528 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6263 -E_coul = 14736.0203 E_long = -19508.2518 Press = 127.1656 -Volume = 10796.5320 -SHAKE stats (type/ave/delta) on step 107000 - 3 1.00009 5.77386e-06 - 4 109.47 0.000449493 ----------------- Step 107000 ----- CPU = 280.6715 (sec) ---------------- -TotEng = -3410.7803 KinEng = 658.0669 Temp = 303.2525 -PotEng = -4068.8472 E_bond = 3.0438 E_angle = 1.6513 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 835.7892 -E_coul = 14600.8773 E_long = -19510.2088 Press = 1889.9585 -Volume = 10567.0840 -SHAKE stats (type/ave/delta) on step 108000 - 3 0.999953 5.59478e-06 - 4 109.47 0.00046323 ----------------- Step 108000 ----- CPU = 283.3857 (sec) ---------------- -TotEng = -3332.7882 KinEng = 643.9148 Temp = 296.7309 -PotEng = -3976.7030 E_bond = 1.2939 E_angle = 1.9075 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.2796 -E_coul = 14849.7634 E_long = -19506.9474 Press = -1635.1534 -Volume = 10924.3076 -SHAKE stats (type/ave/delta) on step 109000 - 3 1.00003 7.46914e-06 - 4 109.47 0.000602461 ----------------- Step 109000 ----- CPU = 286.0345 (sec) ---------------- -TotEng = -3327.2253 KinEng = 632.3944 Temp = 291.4220 -PotEng = -3959.6197 E_bond = 1.1515 E_angle = 3.2362 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.2674 -E_coul = 14813.4989 E_long = -19508.7738 Press = 13.1743 -Volume = 10891.8572 -SHAKE stats (type/ave/delta) on step 110000 - 3 0.999998 4.7642e-06 - 4 109.47 0.000394075 ----------------- Step 110000 ----- CPU = 288.5822 (sec) ---------------- -TotEng = -3356.4561 KinEng = 644.8129 Temp = 297.1447 -PotEng = -4001.2690 E_bond = 2.7432 E_angle = 1.9789 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.5032 -E_coul = 14748.1794 E_long = -19508.6736 Press = -94.3609 -Volume = 10771.2451 -SHAKE stats (type/ave/delta) on step 111000 - 3 1 4.29539e-06 - 4 109.47 0.000394212 ----------------- Step 111000 ----- CPU = 291.1244 (sec) ---------------- -TotEng = -3364.7036 KinEng = 631.4599 Temp = 290.9914 -PotEng = -3996.1634 E_bond = 1.0598 E_angle = 1.4086 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.2092 -E_coul = 14770.9081 E_long = -19506.7491 Press = 45.7150 -Volume = 10656.9627 -SHAKE stats (type/ave/delta) on step 112000 - 3 0.999993 5.97349e-06 - 4 109.47 0.000530948 ----------------- Step 112000 ----- CPU = 293.7292 (sec) ---------------- -TotEng = -3367.1494 KinEng = 657.5294 Temp = 303.0048 -PotEng = -4024.6787 E_bond = 1.1431 E_angle = 2.7189 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.1585 -E_coul = 14692.8394 E_long = -19508.5386 Press = 1360.5807 -Volume = 10458.5995 -SHAKE stats (type/ave/delta) on step 113000 - 3 0.999941 6.42162e-06 - 4 109.47 0.000768703 ----------------- Step 113000 ----- CPU = 296.3126 (sec) ---------------- -TotEng = -3420.5670 KinEng = 656.2383 Temp = 302.4098 -PotEng = -4076.8052 E_bond = 2.1259 E_angle = 0.9715 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.0794 -E_coul = 14625.7276 E_long = -19510.7096 Press = 558.7891 -Volume = 10631.8024 -SHAKE stats (type/ave/delta) on step 114000 - 3 1.00007 7.13822e-06 - 4 109.47 0.000556798 ----------------- Step 114000 ----- CPU = 298.9356 (sec) ---------------- -TotEng = -3316.1311 KinEng = 658.9383 Temp = 303.6541 -PotEng = -3975.0694 E_bond = 0.9589 E_angle = 0.8165 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.0111 -E_coul = 14778.5119 E_long = -19509.3678 Press = 510.3562 -Volume = 10917.0900 -SHAKE stats (type/ave/delta) on step 115000 - 3 1.00008 3.68787e-06 - 4 109.47 0.00037612 ----------------- Step 115000 ----- CPU = 301.5526 (sec) ---------------- -TotEng = -3331.1548 KinEng = 649.4768 Temp = 299.2940 -PotEng = -3980.6316 E_bond = 2.8578 E_angle = 3.0256 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.8803 -E_coul = 14832.2763 E_long = -19508.6716 Press = -1006.1903 -Volume = 10737.9592 -SHAKE stats (type/ave/delta) on step 116000 - 3 0.999933 4.7877e-06 - 4 109.47 0.00051974 ----------------- Step 116000 ----- CPU = 304.1801 (sec) ---------------- -TotEng = -3395.5939 KinEng = 636.4618 Temp = 293.2964 -PotEng = -4032.0557 E_bond = 1.5032 E_angle = 2.3295 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.7682 -E_coul = 14685.7825 E_long = -19506.4392 Press = 584.0460 -Volume = 10710.4563 -SHAKE stats (type/ave/delta) on step 117000 - 3 0.999984 9.3518e-06 - 4 109.47 0.000678252 ----------------- Step 117000 ----- CPU = 306.7505 (sec) ---------------- -TotEng = -3327.8393 KinEng = 639.7426 Temp = 294.8082 -PotEng = -3967.5819 E_bond = 2.3728 E_angle = 2.8036 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4821 -E_coul = 14775.5299 E_long = -19507.7704 Press = 385.4708 -Volume = 10730.5846 -SHAKE stats (type/ave/delta) on step 118000 - 3 1.00007 4.17951e-06 - 4 109.47 0.000393709 ----------------- Step 118000 ----- CPU = 309.3614 (sec) ---------------- -TotEng = -3369.7343 KinEng = 662.0922 Temp = 305.1075 -PotEng = -4031.8265 E_bond = 1.3588 E_angle = 1.9618 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.2324 -E_coul = 14676.2682 E_long = -19508.6477 Press = 893.1467 -Volume = 10776.8624 -SHAKE stats (type/ave/delta) on step 119000 - 3 1.00004 1.67072e-05 - 4 109.47 0.000899991 ----------------- Step 119000 ----- CPU = 311.9382 (sec) ---------------- -TotEng = -3348.8582 KinEng = 672.3043 Temp = 309.8134 -PotEng = -4021.1625 E_bond = 1.6070 E_angle = 2.1588 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.0733 -E_coul = 14666.0770 E_long = -19507.0787 Press = 971.4831 -Volume = 10834.3536 -SHAKE stats (type/ave/delta) on step 120000 - 3 0.99993 4.16998e-06 - 4 109.47 0.000396193 ----------------- Step 120000 ----- CPU = 314.6622 (sec) ---------------- -TotEng = -3461.5138 KinEng = 612.9746 Temp = 282.4729 -PotEng = -4074.4885 E_bond = 1.2159 E_angle = 4.5779 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.3842 -E_coul = 14665.5640 E_long = -19509.2305 Press = -273.6322 -Volume = 10695.9203 -SHAKE stats (type/ave/delta) on step 121000 - 3 1.00008 1.00661e-05 - 4 109.47 0.000725403 ----------------- Step 121000 ----- CPU = 317.2919 (sec) ---------------- -TotEng = -3358.8672 KinEng = 667.2844 Temp = 307.5001 -PotEng = -4026.1516 E_bond = 2.9420 E_angle = 2.2136 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.2873 -E_coul = 14710.8576 E_long = -19509.4521 Press = 112.3798 -Volume = 10854.9279 -SHAKE stats (type/ave/delta) on step 122000 - 3 1.00005 4.28484e-06 - 4 109.47 0.000353814 ----------------- Step 122000 ----- CPU = 319.9598 (sec) ---------------- -TotEng = -3389.0023 KinEng = 637.0513 Temp = 293.5680 -PotEng = -4026.0536 E_bond = 2.0390 E_angle = 1.3731 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 875.7538 -E_coul = 14602.2924 E_long = -19507.5120 Press = 1991.4585 -Volume = 10937.7804 -SHAKE stats (type/ave/delta) on step 123000 - 3 1.00004 5.90739e-06 - 4 109.47 0.000638255 ----------------- Step 123000 ----- CPU = 322.5978 (sec) ---------------- -TotEng = -3352.2239 KinEng = 671.0719 Temp = 309.2455 -PotEng = -4023.2958 E_bond = 1.9686 E_angle = 3.1269 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.7579 -E_coul = 14786.8916 E_long = -19510.0408 Press = -1234.2697 -Volume = 10936.9540 -SHAKE stats (type/ave/delta) on step 124000 - 3 0.999994 6.17428e-06 - 4 109.47 0.000631089 ----------------- Step 124000 ----- CPU = 325.2513 (sec) ---------------- -TotEng = -3359.7100 KinEng = 659.4836 Temp = 303.9053 -PotEng = -4019.1936 E_bond = 2.0520 E_angle = 2.1931 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.3133 -E_coul = 14721.3658 E_long = -19509.1178 Press = 318.3882 -Volume = 10625.3471 -SHAKE stats (type/ave/delta) on step 125000 - 3 1.00006 1.78086e-05 - 4 109.47 0.00118137 ----------------- Step 125000 ----- CPU = 327.8930 (sec) ---------------- -TotEng = -3387.3799 KinEng = 640.3779 Temp = 295.1010 -PotEng = -4027.7578 E_bond = 1.0712 E_angle = 3.0602 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.1804 -E_coul = 14732.7942 E_long = -19506.8637 Press = -497.7773 -Volume = 10801.9436 -SHAKE stats (type/ave/delta) on step 126000 - 3 0.999897 1.29644e-05 - 4 109.47 0.00139213 ----------------- Step 126000 ----- CPU = 330.5917 (sec) ---------------- -TotEng = -3316.2914 KinEng = 644.6924 Temp = 297.0892 -PotEng = -3960.9838 E_bond = 0.8270 E_angle = 2.2713 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.4770 -E_coul = 14825.2231 E_long = -19506.7823 Press = -520.1221 -Volume = 10997.0086 -SHAKE stats (type/ave/delta) on step 127000 - 3 0.99998 7.14873e-06 - 4 109.47 0.000582573 ----------------- Step 127000 ----- CPU = 333.3613 (sec) ---------------- -TotEng = -3362.6722 KinEng = 662.0308 Temp = 305.0791 -PotEng = -4024.7030 E_bond = 1.3894 E_angle = 2.3564 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.6866 -E_coul = 14671.6779 E_long = -19506.8133 Press = 735.5046 -Volume = 10746.7477 -SHAKE stats (type/ave/delta) on step 128000 - 3 1.00007 9.47096e-06 - 4 109.47 0.00065317 ----------------- Step 128000 ----- CPU = 336.0695 (sec) ---------------- -TotEng = -3363.3411 KinEng = 640.5278 Temp = 295.1700 -PotEng = -4003.8689 E_bond = 2.7879 E_angle = 3.4693 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.0545 -E_coul = 14720.2999 E_long = -19508.4804 Press = 804.4823 -Volume = 10777.6025 -SHAKE stats (type/ave/delta) on step 129000 - 3 1.00009 7.03837e-06 - 4 109.47 0.000620448 ----------------- Step 129000 ----- CPU = 338.7688 (sec) ---------------- -TotEng = -3376.5376 KinEng = 664.3832 Temp = 306.1632 -PotEng = -4040.9208 E_bond = 2.5435 E_angle = 3.0495 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.7240 -E_coul = 14685.7386 E_long = -19507.9765 Press = 246.4119 -Volume = 10716.6370 -SHAKE stats (type/ave/delta) on step 130000 - 3 1.00011 5.89797e-06 - 4 109.47 0.000612352 ----------------- Step 130000 ----- CPU = 341.5069 (sec) ---------------- -TotEng = -3326.4286 KinEng = 635.5339 Temp = 292.8688 -PotEng = -3961.9625 E_bond = 1.4747 E_angle = 5.9125 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.0765 -E_coul = 14826.4703 E_long = -19508.8966 Press = -205.6695 -Volume = 10949.4939 -SHAKE stats (type/ave/delta) on step 131000 - 3 1.00001 6.43737e-06 - 4 109.47 0.000596843 ----------------- Step 131000 ----- CPU = 344.3175 (sec) ---------------- -TotEng = -3354.8357 KinEng = 673.0103 Temp = 310.1388 -PotEng = -4027.8460 E_bond = 2.7688 E_angle = 2.9257 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.1613 -E_coul = 14709.2966 E_long = -19509.9984 Press = -135.2071 -Volume = 10983.1632 -SHAKE stats (type/ave/delta) on step 132000 - 3 1.0001 3.4564e-06 - 4 109.47 0.000355054 ----------------- Step 132000 ----- CPU = 346.9260 (sec) ---------------- -TotEng = -3372.2868 KinEng = 661.1714 Temp = 304.6831 -PotEng = -4033.4582 E_bond = 2.2835 E_angle = 4.1552 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.9030 -E_coul = 14728.3480 E_long = -19511.1478 Press = -461.2548 -Volume = 10916.3895 -SHAKE stats (type/ave/delta) on step 133000 - 3 0.999888 1.01818e-05 - 4 109.47 0.000964251 ----------------- Step 133000 ----- CPU = 349.4453 (sec) ---------------- -TotEng = -3355.5560 KinEng = 640.7610 Temp = 295.2775 -PotEng = -3996.3170 E_bond = 1.4184 E_angle = 5.4982 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.6415 -E_coul = 14765.1697 E_long = -19509.0449 Press = -599.1217 -Volume = 11038.0437 -SHAKE stats (type/ave/delta) on step 134000 - 3 0.99995 7.66857e-06 - 4 109.47 0.000650711 ----------------- Step 134000 ----- CPU = 351.9919 (sec) ---------------- -TotEng = -3397.1796 KinEng = 660.9618 Temp = 304.5865 -PotEng = -4058.1414 E_bond = 1.5804 E_angle = 3.1141 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.5163 -E_coul = 14693.3468 E_long = -19507.6990 Press = -645.2380 -Volume = 10904.3990 -SHAKE stats (type/ave/delta) on step 135000 - 3 1.0001 5.0033e-06 - 4 109.47 0.000371745 ----------------- Step 135000 ----- CPU = 354.5416 (sec) ---------------- -TotEng = -3380.2373 KinEng = 653.0014 Temp = 300.9182 -PotEng = -4033.2387 E_bond = 2.7001 E_angle = 2.4783 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.0479 -E_coul = 14700.3438 E_long = -19510.8088 Press = -133.5732 -Volume = 10808.6215 -SHAKE stats (type/ave/delta) on step 136000 - 3 0.999982 7.07728e-06 - 4 109.47 0.000512779 ----------------- Step 136000 ----- CPU = 357.0976 (sec) ---------------- -TotEng = -3364.5827 KinEng = 627.7341 Temp = 289.2744 -PotEng = -3992.3168 E_bond = 3.2985 E_angle = 3.4949 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.7564 -E_coul = 14787.3698 E_long = -19509.2364 Press = -590.6319 -Volume = 10932.6217 -SHAKE stats (type/ave/delta) on step 137000 - 3 1.00004 1.08466e-05 - 4 109.47 0.00115285 ----------------- Step 137000 ----- CPU = 359.7006 (sec) ---------------- -TotEng = -3372.7399 KinEng = 659.9511 Temp = 304.1208 -PotEng = -4032.6909 E_bond = 1.2958 E_angle = 4.2999 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.6537 -E_coul = 14692.0187 E_long = -19507.9590 Press = 105.8697 -Volume = 10898.9383 -SHAKE stats (type/ave/delta) on step 138000 - 3 0.999977 1.0667e-05 - 4 109.47 0.00071954 ----------------- Step 138000 ----- CPU = 362.3204 (sec) ---------------- -TotEng = -3391.8903 KinEng = 636.7641 Temp = 293.4357 -PotEng = -4028.6545 E_bond = 1.3448 E_angle = 1.1863 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.3431 -E_coul = 14734.4339 E_long = -19507.9626 Press = -244.1717 -Volume = 10687.1849 -SHAKE stats (type/ave/delta) on step 139000 - 3 1.00005 4.13922e-06 - 4 109.47 0.000479518 ----------------- Step 139000 ----- CPU = 364.9132 (sec) ---------------- -TotEng = -3339.2859 KinEng = 648.6823 Temp = 298.9278 -PotEng = -3987.9681 E_bond = 1.2435 E_angle = 6.2435 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.2257 -E_coul = 14769.1047 E_long = -19508.7854 Press = 91.5910 -Volume = 10740.3597 -SHAKE stats (type/ave/delta) on step 140000 - 3 1.00005 4.43748e-06 - 4 109.47 0.000427052 ----------------- Step 140000 ----- CPU = 367.5219 (sec) ---------------- -TotEng = -3287.3255 KinEng = 659.0603 Temp = 303.7103 -PotEng = -3946.3858 E_bond = 3.4844 E_angle = 3.8679 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.9195 -E_coul = 14807.2459 E_long = -19508.9034 Press = -211.3720 -Volume = 11084.6088 -SHAKE stats (type/ave/delta) on step 141000 - 3 0.999998 8.63678e-06 - 4 109.47 0.000716234 ----------------- Step 141000 ----- CPU = 370.1242 (sec) ---------------- -TotEng = -3312.4983 KinEng = 704.8151 Temp = 324.7951 -PotEng = -4017.3134 E_bond = 1.2256 E_angle = 4.9707 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.8521 -E_coul = 14703.2822 E_long = -19508.6440 Press = 853.4740 -Volume = 10733.0480 -SHAKE stats (type/ave/delta) on step 142000 - 3 0.999968 7.38215e-06 - 4 109.47 0.000765884 ----------------- Step 142000 ----- CPU = 372.7171 (sec) ---------------- -TotEng = -3299.9106 KinEng = 669.8400 Temp = 308.6778 -PotEng = -3969.7507 E_bond = 3.5903 E_angle = 4.5972 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.8842 -E_coul = 14747.8773 E_long = -19508.6996 Press = 526.0473 -Volume = 10869.1740 -SHAKE stats (type/ave/delta) on step 143000 - 3 0.999927 3.84781e-06 - 4 109.47 0.000379004 ----------------- Step 143000 ----- CPU = 375.5013 (sec) ---------------- -TotEng = -3353.8386 KinEng = 662.8617 Temp = 305.4620 -PotEng = -4016.7003 E_bond = 1.2698 E_angle = 6.5867 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.5029 -E_coul = 14753.6187 E_long = -19508.6784 Press = -212.7571 -Volume = 10740.5651 -SHAKE stats (type/ave/delta) on step 144000 - 3 0.999884 2.61332e-05 - 4 109.47 0.0022663 ----------------- Step 144000 ----- CPU = 378.1438 (sec) ---------------- -TotEng = -3389.5269 KinEng = 643.6026 Temp = 296.5870 -PotEng = -4033.1295 E_bond = 1.6671 E_angle = 2.5866 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3450 -E_coul = 14720.4665 E_long = -19508.1946 Press = 68.7726 -Volume = 10561.3252 -SHAKE stats (type/ave/delta) on step 145000 - 3 1.00001 1.31767e-05 - 4 109.47 0.00155876 ----------------- Step 145000 ----- CPU = 380.7506 (sec) ---------------- -TotEng = -3399.4763 KinEng = 654.8093 Temp = 301.7513 -PotEng = -4054.2857 E_bond = 3.8447 E_angle = 3.9602 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.9339 -E_coul = 14691.9043 E_long = -19509.9288 Press = -551.1289 -Volume = 10841.4527 -SHAKE stats (type/ave/delta) on step 146000 - 3 1.00002 5.92298e-06 - 4 109.47 0.000410846 ----------------- Step 146000 ----- CPU = 383.3178 (sec) ---------------- -TotEng = -3388.3240 KinEng = 645.2954 Temp = 297.3671 -PotEng = -4033.6194 E_bond = 3.1035 E_angle = 4.5231 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 828.3146 -E_coul = 14637.1852 E_long = -19506.7458 Press = 1007.1760 -Volume = 10885.0768 -SHAKE stats (type/ave/delta) on step 147000 - 3 1.00002 1.11985e-05 - 4 109.47 0.00100588 ----------------- Step 147000 ----- CPU = 385.9519 (sec) ---------------- -TotEng = -3366.2511 KinEng = 664.0179 Temp = 305.9949 -PotEng = -4030.2690 E_bond = 1.6176 E_angle = 4.3887 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.8967 -E_coul = 14728.5691 E_long = -19508.7411 Press = -239.9148 -Volume = 10838.7921 -SHAKE stats (type/ave/delta) on step 148000 - 3 1.00012 4.39206e-06 - 4 109.47 0.000399531 ----------------- Step 148000 ----- CPU = 388.6067 (sec) ---------------- -TotEng = -3363.2236 KinEng = 638.8842 Temp = 294.4127 -PotEng = -4002.1078 E_bond = 1.4805 E_angle = 3.6735 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.3747 -E_coul = 14732.9840 E_long = -19506.6205 Press = -59.9105 -Volume = 10974.4503 -SHAKE stats (type/ave/delta) on step 149000 - 3 1.00007 9.6878e-06 - 4 109.47 0.000799329 ----------------- Step 149000 ----- CPU = 391.2973 (sec) ---------------- -TotEng = -3435.8692 KinEng = 637.8206 Temp = 293.9225 -PotEng = -4073.6898 E_bond = 1.0339 E_angle = 5.0979 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.4943 -E_coul = 14657.1135 E_long = -19509.4293 Press = -89.9684 -Volume = 10773.3134 -SHAKE stats (type/ave/delta) on step 150000 - 3 1.00005 4.75466e-06 - 4 109.47 0.000408107 ----------------- Step 150000 ----- CPU = 393.9823 (sec) ---------------- -TotEng = -3354.2439 KinEng = 669.0713 Temp = 308.3235 -PotEng = -4023.3152 E_bond = 0.8235 E_angle = 5.5036 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.4884 -E_coul = 14720.9744 E_long = -19507.1050 Press = -63.7602 -Volume = 10855.1460 -SHAKE stats (type/ave/delta) on step 151000 - 3 0.999963 4.85028e-06 - 4 109.47 0.000526088 ----------------- Step 151000 ----- CPU = 396.5803 (sec) ---------------- -TotEng = -3354.1902 KinEng = 647.6738 Temp = 298.4631 -PotEng = -4001.8640 E_bond = 2.4840 E_angle = 4.3732 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.6378 -E_coul = 14758.5313 E_long = -19508.8902 Press = -422.6589 -Volume = 10938.3287 -SHAKE stats (type/ave/delta) on step 152000 - 3 1.00002 4.49188e-06 - 4 109.47 0.000436944 ----------------- Step 152000 ----- CPU = 399.1970 (sec) ---------------- -TotEng = -3409.3164 KinEng = 622.8848 Temp = 287.0398 -PotEng = -4032.2012 E_bond = 1.7217 E_angle = 4.7981 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0808 -E_coul = 14714.9248 E_long = -19511.7266 Press = 155.0357 -Volume = 10724.6462 -SHAKE stats (type/ave/delta) on step 153000 - 3 0.999992 4.939e-06 - 4 109.47 0.000387878 ----------------- Step 153000 ----- CPU = 401.8966 (sec) ---------------- -TotEng = -3402.8989 KinEng = 610.8191 Temp = 281.4796 -PotEng = -4013.7180 E_bond = 0.8210 E_angle = 1.4441 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.3074 -E_coul = 14722.6198 E_long = -19508.9103 Press = -3.2224 -Volume = 10830.7173 -SHAKE stats (type/ave/delta) on step 154000 - 3 0.999928 8.20347e-06 - 4 109.47 0.000609906 ----------------- Step 154000 ----- CPU = 404.8694 (sec) ---------------- -TotEng = -3364.7130 KinEng = 671.9619 Temp = 309.6556 -PotEng = -4036.6749 E_bond = 0.8721 E_angle = 2.0194 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.8121 -E_coul = 14705.2239 E_long = -19509.6024 Press = 96.8631 -Volume = 10970.0387 -SHAKE stats (type/ave/delta) on step 155000 - 3 0.999962 5.74452e-06 - 4 109.47 0.000487316 ----------------- Step 155000 ----- CPU = 407.6182 (sec) ---------------- -TotEng = -3366.7865 KinEng = 671.6415 Temp = 309.5080 -PotEng = -4038.4280 E_bond = 1.7761 E_angle = 2.6470 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.7086 -E_coul = 14687.8550 E_long = -19509.4147 Press = 160.2448 -Volume = 10874.9572 -SHAKE stats (type/ave/delta) on step 156000 - 3 1.00001 3.91445e-06 - 4 109.47 0.00035021 ----------------- Step 156000 ----- CPU = 410.3278 (sec) ---------------- -TotEng = -3324.1055 KinEng = 685.1494 Temp = 315.7327 -PotEng = -4009.2549 E_bond = 2.5452 E_angle = 2.3440 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.1024 -E_coul = 14719.1329 E_long = -19508.3793 Press = 54.6071 -Volume = 11085.1217 -SHAKE stats (type/ave/delta) on step 157000 - 3 1.00002 8.10387e-06 - 4 109.47 0.00069357 ----------------- Step 157000 ----- CPU = 413.0869 (sec) ---------------- -TotEng = -3386.7276 KinEng = 619.7559 Temp = 285.5979 -PotEng = -4006.4834 E_bond = 3.8232 E_angle = 1.4773 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.2243 -E_coul = 14708.4088 E_long = -19507.4170 Press = 693.7914 -Volume = 10808.0175 -SHAKE stats (type/ave/delta) on step 158000 - 3 0.999945 4.77889e-06 - 4 109.47 0.000402245 ----------------- Step 158000 ----- CPU = 415.8037 (sec) ---------------- -TotEng = -3386.5456 KinEng = 635.4881 Temp = 292.8476 -PotEng = -4022.0336 E_bond = 1.8105 E_angle = 4.2727 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.0237 -E_coul = 14734.7767 E_long = -19510.9172 Press = -313.8610 -Volume = 10841.8205 -SHAKE stats (type/ave/delta) on step 159000 - 3 0.999938 7.41314e-06 - 4 109.47 0.000713689 ----------------- Step 159000 ----- CPU = 418.5807 (sec) ---------------- -TotEng = -3321.5083 KinEng = 638.4248 Temp = 294.2009 -PotEng = -3959.9331 E_bond = 1.5122 E_angle = 3.0326 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.0212 -E_coul = 14778.8781 E_long = -19506.3772 Press = 464.7350 -Volume = 10844.1096 -SHAKE stats (type/ave/delta) on step 160000 - 3 1.00002 4.65761e-06 - 4 109.47 0.000442643 ----------------- Step 160000 ----- CPU = 421.3532 (sec) ---------------- -TotEng = -3343.0480 KinEng = 650.1817 Temp = 299.6188 -PotEng = -3993.2298 E_bond = 2.0245 E_angle = 2.7912 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.0528 -E_coul = 14741.1147 E_long = -19507.2130 Press = 116.1192 -Volume = 10908.0543 -SHAKE stats (type/ave/delta) on step 161000 - 3 0.999949 3.65329e-06 - 4 109.47 0.000367867 ----------------- Step 161000 ----- CPU = 424.1211 (sec) ---------------- -TotEng = -3332.3700 KinEng = 660.9032 Temp = 304.5595 -PotEng = -3993.2732 E_bond = 0.9861 E_angle = 2.4905 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.3871 -E_coul = 14786.2541 E_long = -19506.3909 Press = -46.1557 -Volume = 10736.9915 -SHAKE stats (type/ave/delta) on step 162000 - 3 0.99999 6.59499e-06 - 4 109.47 0.000451343 ----------------- Step 162000 ----- CPU = 426.9157 (sec) ---------------- -TotEng = -3424.8504 KinEng = 637.1386 Temp = 293.6082 -PotEng = -4061.9889 E_bond = 0.2769 E_angle = 2.1036 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.0783 -E_coul = 14663.1398 E_long = -19507.5875 Press = 228.2986 -Volume = 10681.7100 -SHAKE stats (type/ave/delta) on step 163000 - 3 1.00003 4.16514e-06 - 4 109.47 0.000446696 ----------------- Step 163000 ----- CPU = 429.7231 (sec) ---------------- -TotEng = -3318.1329 KinEng = 686.7186 Temp = 316.4559 -PotEng = -4004.8515 E_bond = 1.1094 E_angle = 2.2153 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.9519 -E_coul = 14712.7468 E_long = -19506.8750 Press = 342.5020 -Volume = 11008.2834 -SHAKE stats (type/ave/delta) on step 164000 - 3 0.99998 6.82477e-06 - 4 109.47 0.000593233 ----------------- Step 164000 ----- CPU = 432.6436 (sec) ---------------- -TotEng = -3331.1609 KinEng = 664.6115 Temp = 306.2684 -PotEng = -3995.7724 E_bond = 0.6499 E_angle = 1.7268 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.9599 -E_coul = 14795.9292 E_long = -19510.0382 Press = -593.7650 -Volume = 11021.3632 -SHAKE stats (type/ave/delta) on step 165000 - 3 1.00005 6.08684e-06 - 4 109.47 0.000488658 ----------------- Step 165000 ----- CPU = 435.4895 (sec) ---------------- -TotEng = -3292.3147 KinEng = 676.7737 Temp = 311.8730 -PotEng = -3969.0883 E_bond = 0.8806 E_angle = 1.5997 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.2072 -E_coul = 14801.3229 E_long = -19509.0987 Press = -246.6705 -Volume = 10892.3019 -SHAKE stats (type/ave/delta) on step 166000 - 3 1.00013 1.42393e-05 - 4 109.47 0.00173478 ----------------- Step 166000 ----- CPU = 438.0853 (sec) ---------------- -TotEng = -3369.0596 KinEng = 629.1847 Temp = 289.9429 -PotEng = -3998.2443 E_bond = 1.2756 E_angle = 2.2643 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.2253 -E_coul = 14739.8110 E_long = -19510.8205 Press = 544.1686 -Volume = 10746.0963 -SHAKE stats (type/ave/delta) on step 167000 - 3 0.999945 3.75475e-06 - 4 109.47 0.000395926 ----------------- Step 167000 ----- CPU = 440.7225 (sec) ---------------- -TotEng = -3364.5324 KinEng = 658.6418 Temp = 303.5174 -PotEng = -4023.1742 E_bond = 1.0024 E_angle = 2.2276 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.1796 -E_coul = 14744.0255 E_long = -19509.6092 Press = -422.2427 -Volume = 10815.1516 -SHAKE stats (type/ave/delta) on step 168000 - 3 0.999981 1.28421e-05 - 4 109.47 0.000977429 ----------------- Step 168000 ----- CPU = 443.3754 (sec) ---------------- -TotEng = -3341.9158 KinEng = 665.4477 Temp = 306.6537 -PotEng = -4007.3635 E_bond = 0.6613 E_angle = 1.3623 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.2888 -E_coul = 14706.4426 E_long = -19511.1183 Press = 1069.4389 -Volume = 10801.2090 -SHAKE stats (type/ave/delta) on step 169000 - 3 0.999966 4.50696e-06 - 4 109.47 0.000373035 ----------------- Step 169000 ----- CPU = 446.0105 (sec) ---------------- -TotEng = -3310.7735 KinEng = 647.5893 Temp = 298.4241 -PotEng = -3958.3628 E_bond = 0.8727 E_angle = 1.5022 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.5139 -E_coul = 14853.0002 E_long = -19507.2516 Press = -647.5280 -Volume = 10832.3504 -SHAKE stats (type/ave/delta) on step 170000 - 3 1.00004 5.20452e-06 - 4 109.47 0.00041458 ----------------- Step 170000 ----- CPU = 448.6655 (sec) ---------------- -TotEng = -3348.6487 KinEng = 676.4616 Temp = 311.7292 -PotEng = -4025.1103 E_bond = 0.9771 E_angle = 2.7679 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.7510 -E_coul = 14721.1316 E_long = -19506.7379 Press = 146.8001 -Volume = 10715.0430 -SHAKE stats (type/ave/delta) on step 171000 - 3 0.999839 5.37716e-06 - 4 109.47 0.000478421 ----------------- Step 171000 ----- CPU = 451.3530 (sec) ---------------- -TotEng = -3440.8126 KinEng = 649.5915 Temp = 299.3468 -PotEng = -4090.4041 E_bond = 1.0930 E_angle = 0.9397 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.6972 -E_coul = 14622.1763 E_long = -19509.3103 Press = 468.3559 -Volume = 10661.8366 -SHAKE stats (type/ave/delta) on step 172000 - 3 1.00009 3.74683e-06 - 4 109.47 0.00038413 ----------------- Step 172000 ----- CPU = 454.0701 (sec) ---------------- -TotEng = -3409.8247 KinEng = 631.6809 Temp = 291.0932 -PotEng = -4041.5056 E_bond = 1.2314 E_angle = 2.1463 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.4703 -E_coul = 14684.3111 E_long = -19509.6646 Press = 329.4311 -Volume = 10710.3179 -SHAKE stats (type/ave/delta) on step 173000 - 3 1.00009 1.24929e-05 - 4 109.47 0.000913852 ----------------- Step 173000 ----- CPU = 456.7256 (sec) ---------------- -TotEng = -3400.2083 KinEng = 629.9895 Temp = 290.3138 -PotEng = -4030.1978 E_bond = 0.5467 E_angle = 1.9306 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.3463 -E_coul = 14759.8248 E_long = -19507.8462 Press = -1158.4434 -Volume = 11023.3551 -SHAKE stats (type/ave/delta) on step 174000 - 3 1.00001 8.71695e-06 - 4 109.47 0.000748383 ----------------- Step 174000 ----- CPU = 459.3457 (sec) ---------------- -TotEng = -3338.9842 KinEng = 610.9947 Temp = 281.5605 -PotEng = -3949.9789 E_bond = 0.4511 E_angle = 2.8014 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3472 -E_coul = 14818.4803 E_long = -19508.0588 Press = -161.3716 -Volume = 11148.4757 -SHAKE stats (type/ave/delta) on step 175000 - 3 1.00002 5.20327e-06 - 4 109.47 0.000440837 ----------------- Step 175000 ----- CPU = 462.0287 (sec) ---------------- -TotEng = -3400.3782 KinEng = 648.8807 Temp = 299.0193 -PotEng = -4049.2589 E_bond = 0.7469 E_angle = 0.6930 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.1233 -E_coul = 14692.5517 E_long = -19507.3737 Press = -491.1776 -Volume = 11075.3294 -SHAKE stats (type/ave/delta) on step 176000 - 3 0.999921 9.36038e-06 - 4 109.47 0.000705559 ----------------- Step 176000 ----- CPU = 464.8377 (sec) ---------------- -TotEng = -3298.9515 KinEng = 675.9468 Temp = 311.4920 -PotEng = -3974.8984 E_bond = 0.7002 E_angle = 0.9025 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8468 -E_coul = 14784.0776 E_long = -19509.4255 Press = 739.6516 -Volume = 10657.2800 -SHAKE stats (type/ave/delta) on step 177000 - 3 0.999972 5.90378e-06 - 4 109.47 0.000540973 ----------------- Step 177000 ----- CPU = 467.4658 (sec) ---------------- -TotEng = -3392.5622 KinEng = 667.3626 Temp = 307.5361 -PotEng = -4059.9248 E_bond = 1.1059 E_angle = 1.3323 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.6626 -E_coul = 14642.5433 E_long = -19509.5688 Press = 782.1770 -Volume = 10869.4776 -SHAKE stats (type/ave/delta) on step 178000 - 3 0.99991 5.38918e-06 - 4 109.47 0.00039391 ----------------- Step 178000 ----- CPU = 470.1001 (sec) ---------------- -TotEng = -3358.8211 KinEng = 645.5416 Temp = 297.4806 -PotEng = -4004.3628 E_bond = 0.6007 E_angle = 1.7192 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.5018 -E_coul = 14775.1493 E_long = -19507.3338 Press = -616.9288 -Volume = 10910.2381 -SHAKE stats (type/ave/delta) on step 179000 - 3 0.999874 4.06495e-06 - 4 109.47 0.000361761 ----------------- Step 179000 ----- CPU = 472.8268 (sec) ---------------- -TotEng = -3363.6597 KinEng = 624.7177 Temp = 287.8844 -PotEng = -3988.3774 E_bond = 0.9292 E_angle = 1.2969 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.9878 -E_coul = 14739.6175 E_long = -19505.2088 Press = 416.6856 -Volume = 10878.1553 -SHAKE stats (type/ave/delta) on step 180000 - 3 1.00004 6.03063e-06 - 4 109.47 0.00045173 ----------------- Step 180000 ----- CPU = 475.5060 (sec) ---------------- -TotEng = -3335.2248 KinEng = 691.9497 Temp = 318.8665 -PotEng = -4027.1745 E_bond = 1.8404 E_angle = 1.9871 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3340 -E_coul = 14722.3800 E_long = -19508.7161 Press = -4.4549 -Volume = 10768.9407 -SHAKE stats (type/ave/delta) on step 181000 - 3 1.00021 1.22199e-05 - 4 109.47 0.00085779 ----------------- Step 181000 ----- CPU = 478.2000 (sec) ---------------- -TotEng = -3362.3319 KinEng = 619.6948 Temp = 285.5697 -PotEng = -3982.0267 E_bond = 2.1391 E_angle = 0.7962 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.9821 -E_coul = 14807.9616 E_long = -19510.9057 Press = -755.1184 -Volume = 11019.8137 -SHAKE stats (type/ave/delta) on step 182000 - 3 0.999926 5.82693e-06 - 4 109.47 0.000451109 ----------------- Step 182000 ----- CPU = 480.8661 (sec) ---------------- -TotEng = -3290.3650 KinEng = 683.1065 Temp = 314.7913 -PotEng = -3973.4716 E_bond = 2.0364 E_angle = 1.2324 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8427 -E_coul = 14781.2540 E_long = -19510.8371 Press = 429.2874 -Volume = 10739.8949 -SHAKE stats (type/ave/delta) on step 183000 - 3 1 8.29891e-06 - 4 109.47 0.000931824 ----------------- Step 183000 ----- CPU = 483.4101 (sec) ---------------- -TotEng = -3438.0992 KinEng = 642.9729 Temp = 296.2968 -PotEng = -4081.0721 E_bond = 0.6641 E_angle = 2.1587 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0335 -E_coul = 14668.4843 E_long = -19510.4126 Press = -184.9629 -Volume = 10818.2794 -SHAKE stats (type/ave/delta) on step 184000 - 3 0.999928 6.70843e-06 - 4 109.47 0.000596968 ----------------- Step 184000 ----- CPU = 486.0172 (sec) ---------------- -TotEng = -3413.8622 KinEng = 614.4898 Temp = 283.1711 -PotEng = -4028.3519 E_bond = 2.3186 E_angle = 1.4739 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.2919 -E_coul = 14746.9023 E_long = -19508.3387 Press = -971.4764 -Volume = 10920.9727 -SHAKE stats (type/ave/delta) on step 185000 - 3 1.00003 7.2774e-06 - 4 109.47 0.000517962 ----------------- Step 185000 ----- CPU = 488.5839 (sec) ---------------- -TotEng = -3345.5321 KinEng = 657.7622 Temp = 303.1120 -PotEng = -4003.2943 E_bond = 1.1402 E_angle = 1.6430 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.7369 -E_coul = 14765.8692 E_long = -19507.6835 Press = -711.2716 -Volume = 11038.1646 -SHAKE stats (type/ave/delta) on step 186000 - 3 0.999848 6.33181e-06 - 4 109.47 0.000561665 ----------------- Step 186000 ----- CPU = 491.1338 (sec) ---------------- -TotEng = -3392.4148 KinEng = 646.4621 Temp = 297.9047 -PotEng = -4038.8769 E_bond = 0.4043 E_angle = 1.5008 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 825.9422 -E_coul = 14640.0415 E_long = -19506.7657 Press = 865.7082 -Volume = 10973.0525 -SHAKE stats (type/ave/delta) on step 187000 - 3 0.999959 3.46207e-06 - 4 109.47 0.000348925 ----------------- Step 187000 ----- CPU = 493.7823 (sec) ---------------- -TotEng = -3340.6414 KinEng = 647.9572 Temp = 298.5937 -PotEng = -3988.5986 E_bond = 1.2486 E_angle = 2.1673 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5225 -E_coul = 14754.1752 E_long = -19505.7123 Press = 170.0146 -Volume = 10830.5178 -SHAKE stats (type/ave/delta) on step 188000 - 3 1.00005 1.55713e-05 - 4 109.47 0.00178177 ----------------- Step 188000 ----- CPU = 496.3953 (sec) ---------------- -TotEng = -3376.5867 KinEng = 700.4615 Temp = 322.7889 -PotEng = -4077.0481 E_bond = 2.0582 E_angle = 2.1575 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5410 -E_coul = 14650.1342 E_long = -19505.9391 Press = 274.4821 -Volume = 10786.7765 -SHAKE stats (type/ave/delta) on step 189000 - 3 1.00005 1.07572e-05 - 4 109.47 0.000810528 ----------------- Step 189000 ----- CPU = 498.9640 (sec) ---------------- -TotEng = -3369.1642 KinEng = 654.3495 Temp = 301.5394 -PotEng = -4023.5137 E_bond = 1.7493 E_angle = 1.1643 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.4559 -E_coul = 14750.4292 E_long = -19506.3125 Press = -586.2230 -Volume = 10827.8202 -SHAKE stats (type/ave/delta) on step 190000 - 3 0.999925 7.32306e-06 - 4 109.47 0.000547553 ----------------- Step 190000 ----- CPU = 501.5501 (sec) ---------------- -TotEng = -3374.9966 KinEng = 636.4747 Temp = 293.3023 -PotEng = -4011.4713 E_bond = 1.4385 E_angle = 2.3286 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6223 -E_coul = 14758.8646 E_long = -19510.7254 Press = 159.2704 -Volume = 10681.7652 -SHAKE stats (type/ave/delta) on step 191000 - 3 0.999898 5.86724e-06 - 4 109.47 0.000626958 ----------------- Step 191000 ----- CPU = 504.2115 (sec) ---------------- -TotEng = -3364.0440 KinEng = 653.3804 Temp = 301.0928 -PotEng = -4017.4244 E_bond = 3.5722 E_angle = 2.4766 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.8093 -E_coul = 14712.9645 E_long = -19511.2470 Press = 253.6160 -Volume = 10815.0328 -SHAKE stats (type/ave/delta) on step 192000 - 3 0.999993 3.42865e-06 - 4 109.47 0.000367685 ----------------- Step 192000 ----- CPU = 506.8209 (sec) ---------------- -TotEng = -3384.0516 KinEng = 638.2864 Temp = 294.1372 -PotEng = -4022.3380 E_bond = 1.9124 E_angle = 2.5996 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.7065 -E_coul = 14702.6865 E_long = -19509.2430 Press = 561.7041 -Volume = 10652.8432 -SHAKE stats (type/ave/delta) on step 193000 - 3 0.999982 7.77414e-06 - 4 109.47 0.000669034 ----------------- Step 193000 ----- CPU = 509.4243 (sec) ---------------- -TotEng = -3405.7931 KinEng = 656.1605 Temp = 302.3740 -PotEng = -4061.9536 E_bond = 0.9632 E_angle = 1.1713 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.5386 -E_coul = 14654.5825 E_long = -19509.2091 Press = 766.1399 -Volume = 10747.7104 -SHAKE stats (type/ave/delta) on step 194000 - 3 1.00009 4.56086e-06 - 4 109.47 0.000463047 ----------------- Step 194000 ----- CPU = 511.9510 (sec) ---------------- -TotEng = -3420.6158 KinEng = 650.0466 Temp = 299.5565 -PotEng = -4070.6624 E_bond = 3.3414 E_angle = 1.9627 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3515 -E_coul = 14669.8368 E_long = -19507.1548 Press = -441.5087 -Volume = 10847.1439 -SHAKE stats (type/ave/delta) on step 195000 - 3 0.999964 1.37712e-05 - 4 109.47 0.00139411 ----------------- Step 195000 ----- CPU = 514.5306 (sec) ---------------- -TotEng = -3398.4201 KinEng = 661.1649 Temp = 304.6801 -PotEng = -4059.5851 E_bond = 2.2332 E_angle = 2.7889 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.3396 -E_coul = 14697.7623 E_long = -19508.7091 Press = -724.4315 -Volume = 10831.7724 -SHAKE stats (type/ave/delta) on step 196000 - 3 0.999964 5.27517e-06 - 4 109.47 0.000542581 ----------------- Step 196000 ----- CPU = 517.1203 (sec) ---------------- -TotEng = -3379.2237 KinEng = 677.5810 Temp = 312.2450 -PotEng = -4056.8047 E_bond = 1.9071 E_angle = 3.2050 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.7788 -E_coul = 14680.4932 E_long = -19509.1888 Press = -37.3362 -Volume = 10738.8142 -SHAKE stats (type/ave/delta) on step 197000 - 3 0.99999 6.11966e-06 - 4 109.47 0.000791904 ----------------- Step 197000 ----- CPU = 519.7208 (sec) ---------------- -TotEng = -3436.2442 KinEng = 614.7555 Temp = 283.2936 -PotEng = -4050.9997 E_bond = 3.3750 E_angle = 5.8315 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.3511 -E_coul = 14677.1045 E_long = -19509.6617 Press = -51.3922 -Volume = 10716.8906 -SHAKE stats (type/ave/delta) on step 198000 - 3 1.00006 6.82392e-06 - 4 109.47 0.000546134 ----------------- Step 198000 ----- CPU = 522.2978 (sec) ---------------- -TotEng = -3348.3751 KinEng = 648.6963 Temp = 298.9343 -PotEng = -3997.0714 E_bond = 1.5250 E_angle = 3.7736 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.3082 -E_coul = 14736.2077 E_long = -19506.8860 Press = 224.4597 -Volume = 10786.0725 -SHAKE stats (type/ave/delta) on step 199000 - 3 1.00007 1.02984e-05 - 4 109.47 0.000665951 ----------------- Step 199000 ----- CPU = 525.1690 (sec) ---------------- -TotEng = -3319.0515 KinEng = 688.3577 Temp = 317.2112 -PotEng = -4007.4093 E_bond = 2.0272 E_angle = 3.6202 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.0924 -E_coul = 14702.2142 E_long = -19507.3632 Press = 939.2263 -Volume = 10772.3606 -SHAKE stats (type/ave/delta) on step 200000 - 3 0.999986 4.40427e-06 - 4 109.47 0.000364196 ----------------- Step 200000 ----- CPU = 527.8297 (sec) ---------------- -TotEng = -3383.0875 KinEng = 646.3243 Temp = 297.8412 -PotEng = -4029.4119 E_bond = 1.1406 E_angle = 4.4128 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.1584 -E_coul = 14677.7412 E_long = -19506.8648 Press = 502.3111 -Volume = 10776.5426 -SHAKE stats (type/ave/delta) on step 201000 - 3 0.99992 4.81683e-06 - 4 109.47 0.000371553 ----------------- Step 201000 ----- CPU = 530.5184 (sec) ---------------- -TotEng = -3319.0117 KinEng = 641.2332 Temp = 295.4951 -PotEng = -3960.2449 E_bond = 1.1549 E_angle = 2.5698 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.7270 -E_coul = 14766.4370 E_long = -19507.1336 Press = 953.3395 -Volume = 10896.0869 -SHAKE stats (type/ave/delta) on step 202000 - 3 1.00002 6.75244e-06 - 4 109.47 0.000865068 ----------------- Step 202000 ----- CPU = 533.1788 (sec) ---------------- -TotEng = -3341.7297 KinEng = 634.7061 Temp = 292.4873 -PotEng = -3976.4358 E_bond = 1.8241 E_angle = 5.1158 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.4437 -E_coul = 14775.6550 E_long = -19508.4744 Press = -603.0720 -Volume = 11181.1253 -SHAKE stats (type/ave/delta) on step 203000 - 3 0.999954 3.75585e-06 - 4 109.47 0.000406823 ----------------- Step 203000 ----- CPU = 535.8564 (sec) ---------------- -TotEng = -3346.6710 KinEng = 652.8633 Temp = 300.8546 -PotEng = -3999.5343 E_bond = 2.8793 E_angle = 2.1042 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.0370 -E_coul = 14728.1832 E_long = -19509.7380 Press = -47.7097 -Volume = 11087.7833 -SHAKE stats (type/ave/delta) on step 204000 - 3 0.999943 1.42858e-05 - 4 109.47 0.000971971 ----------------- Step 204000 ----- CPU = 538.6333 (sec) ---------------- -TotEng = -3322.3866 KinEng = 658.4559 Temp = 303.4317 -PotEng = -3980.8425 E_bond = 2.0385 E_angle = 1.8845 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.0760 -E_coul = 14730.4115 E_long = -19509.2530 Press = 912.3980 -Volume = 11048.5636 -SHAKE stats (type/ave/delta) on step 205000 - 3 1.00015 3.5057e-06 - 4 109.47 0.000423507 ----------------- Step 205000 ----- CPU = 541.3643 (sec) ---------------- -TotEng = -3387.9200 KinEng = 655.4886 Temp = 302.0644 -PotEng = -4043.4086 E_bond = 3.3066 E_angle = 2.6246 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0794 -E_coul = 14713.7488 E_long = -19508.1681 Press = -851.3530 -Volume = 10905.5000 -SHAKE stats (type/ave/delta) on step 206000 - 3 1.00009 4.04109e-06 - 4 109.47 0.000402729 ----------------- Step 206000 ----- CPU = 544.0527 (sec) ---------------- -TotEng = -3326.4953 KinEng = 667.9071 Temp = 307.7871 -PotEng = -3994.4024 E_bond = 1.8604 E_angle = 4.6294 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 836.4515 -E_coul = 14671.0253 E_long = -19508.3689 Press = 1758.3615 -Volume = 10883.9281 -SHAKE stats (type/ave/delta) on step 207000 - 3 0.999914 6.15603e-06 - 4 109.47 0.000505961 ----------------- Step 207000 ----- CPU = 546.7481 (sec) ---------------- -TotEng = -3334.8531 KinEng = 687.9783 Temp = 317.0364 -PotEng = -4022.8314 E_bond = 1.6823 E_angle = 4.0321 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.0130 -E_coul = 14701.4931 E_long = -19507.0519 Press = -56.2350 -Volume = 11001.6840 -SHAKE stats (type/ave/delta) on step 208000 - 3 0.999942 3.90153e-06 - 4 109.47 0.000490554 ----------------- Step 208000 ----- CPU = 549.4823 (sec) ---------------- -TotEng = -3377.9025 KinEng = 660.6660 Temp = 304.4502 -PotEng = -4038.5685 E_bond = 1.3923 E_angle = 2.7664 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1297 -E_coul = 14709.0489 E_long = -19509.9058 Press = 86.7454 -Volume = 10748.1308 -SHAKE stats (type/ave/delta) on step 209000 - 3 0.999978 5.37748e-06 - 4 109.47 0.000430822 ----------------- Step 209000 ----- CPU = 552.1664 (sec) ---------------- -TotEng = -3320.4807 KinEng = 656.6103 Temp = 302.5813 -PotEng = -3977.0911 E_bond = 1.8441 E_angle = 3.0193 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.2353 -E_coul = 14746.5713 E_long = -19508.7610 Press = 627.6050 -Volume = 11020.6841 -SHAKE stats (type/ave/delta) on step 210000 - 3 1.00001 6.79306e-06 - 4 109.47 0.000522623 ----------------- Step 210000 ----- CPU = 554.8642 (sec) ---------------- -TotEng = -3327.8274 KinEng = 652.1216 Temp = 300.5128 -PotEng = -3979.9490 E_bond = 4.5376 E_angle = 1.0236 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.7365 -E_coul = 14808.6774 E_long = -19508.9242 Press = -980.6087 -Volume = 11118.7216 -SHAKE stats (type/ave/delta) on step 211000 - 3 1.00004 5.20822e-06 - 4 109.47 0.000519716 ----------------- Step 211000 ----- CPU = 557.5464 (sec) ---------------- -TotEng = -3409.2489 KinEng = 626.7759 Temp = 288.8329 -PotEng = -4036.0248 E_bond = 1.4701 E_angle = 3.2636 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.5844 -E_coul = 14647.5299 E_long = -19508.8728 Press = 903.2383 -Volume = 11004.5485 -SHAKE stats (type/ave/delta) on step 212000 - 3 1.00006 4.77993e-06 - 4 109.47 0.00037646 ----------------- Step 212000 ----- CPU = 560.3918 (sec) ---------------- -TotEng = -3325.2856 KinEng = 652.1206 Temp = 300.5123 -PotEng = -3977.4062 E_bond = 2.4412 E_angle = 4.1166 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.8922 -E_coul = 14720.2235 E_long = -19505.0797 Press = 657.1715 -Volume = 11100.7781 -SHAKE stats (type/ave/delta) on step 213000 - 3 0.999964 8.37987e-06 - 4 109.47 0.000785429 ----------------- Step 213000 ----- CPU = 563.1438 (sec) ---------------- -TotEng = -3323.6716 KinEng = 623.5233 Temp = 287.3340 -PotEng = -3947.1949 E_bond = 3.2636 E_angle = 3.3117 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.9937 -E_coul = 14794.3235 E_long = -19508.0874 Press = -40.0655 -Volume = 11222.2520 -SHAKE stats (type/ave/delta) on step 214000 - 3 0.999951 4.85198e-06 - 4 109.47 0.000525392 ----------------- Step 214000 ----- CPU = 565.8011 (sec) ---------------- -TotEng = -3319.6843 KinEng = 663.5601 Temp = 305.7839 -PotEng = -3983.2445 E_bond = 1.8048 E_angle = 2.2334 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.6531 -E_coul = 14748.1119 E_long = -19508.0476 Press = 559.7996 -Volume = 10748.1013 -SHAKE stats (type/ave/delta) on step 215000 - 3 1.00001 4.52311e-06 - 4 109.47 0.000389212 ----------------- Step 215000 ----- CPU = 568.4566 (sec) ---------------- -TotEng = -3366.0693 KinEng = 633.0664 Temp = 291.7317 -PotEng = -3999.1356 E_bond = 3.0745 E_angle = 2.1538 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.5659 -E_coul = 14733.0275 E_long = -19505.9573 Press = 505.7491 -Volume = 10795.6235 -SHAKE stats (type/ave/delta) on step 216000 - 3 0.999984 1.26713e-05 - 4 109.47 0.000920726 ----------------- Step 216000 ----- CPU = 571.1503 (sec) ---------------- -TotEng = -3318.3357 KinEng = 651.9806 Temp = 300.4478 -PotEng = -3970.3163 E_bond = 1.6267 E_angle = 2.8077 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.6293 -E_coul = 14781.2674 E_long = -19506.6473 Press = -281.7819 -Volume = 11050.8771 -SHAKE stats (type/ave/delta) on step 217000 - 3 1.00002 6.46973e-06 - 4 109.47 0.00048963 ----------------- Step 217000 ----- CPU = 573.8623 (sec) ---------------- -TotEng = -3361.2138 KinEng = 693.3979 Temp = 319.5338 -PotEng = -4054.6117 E_bond = 3.5806 E_angle = 1.7960 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2296 -E_coul = 14688.7228 E_long = -19507.9407 Press = -471.1680 -Volume = 10865.0845 -SHAKE stats (type/ave/delta) on step 218000 - 3 0.999996 5.35235e-06 - 4 109.47 0.000407379 ----------------- Step 218000 ----- CPU = 576.5799 (sec) ---------------- -TotEng = -3410.8852 KinEng = 660.4560 Temp = 304.3535 -PotEng = -4071.3413 E_bond = 3.8919 E_angle = 2.2623 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.0488 -E_coul = 14684.7679 E_long = -19508.3122 Press = -36.7260 -Volume = 10708.1709 -SHAKE stats (type/ave/delta) on step 219000 - 3 1.00002 1.01815e-05 - 4 109.47 0.000822874 ----------------- Step 219000 ----- CPU = 579.3129 (sec) ---------------- -TotEng = -3354.9526 KinEng = 652.2168 Temp = 300.5566 -PotEng = -4007.1695 E_bond = 4.8867 E_angle = 2.6540 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1528 -E_coul = 14742.3089 E_long = -19509.1718 Press = 27.1808 -Volume = 10744.6392 -SHAKE stats (type/ave/delta) on step 220000 - 3 1.00007 3.8938e-06 - 4 109.47 0.000423479 ----------------- Step 220000 ----- CPU = 582.0167 (sec) ---------------- -TotEng = -3362.6232 KinEng = 671.9223 Temp = 309.6374 -PotEng = -4034.5455 E_bond = 2.1515 E_angle = 1.2500 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.3541 -E_coul = 14754.2318 E_long = -19506.5329 Press = -1020.2637 -Volume = 10829.9816 -SHAKE stats (type/ave/delta) on step 221000 - 3 0.999943 4.12599e-06 - 4 109.47 0.000404087 ----------------- Step 221000 ----- CPU = 584.7528 (sec) ---------------- -TotEng = -3308.1113 KinEng = 650.9335 Temp = 299.9652 -PotEng = -3959.0447 E_bond = 6.2382 E_angle = 2.0974 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.7821 -E_coul = 14749.2459 E_long = -19507.4083 Press = 1277.7695 -Volume = 10592.0758 -SHAKE stats (type/ave/delta) on step 222000 - 3 1.00002 4.9001e-06 - 4 109.47 0.000406586 ----------------- Step 222000 ----- CPU = 587.4384 (sec) ---------------- -TotEng = -3344.7455 KinEng = 660.4756 Temp = 304.3625 -PotEng = -4005.2211 E_bond = 2.0290 E_angle = 2.1617 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.1330 -E_coul = 14723.4485 E_long = -19508.9933 Press = 407.4687 -Volume = 10900.4919 -SHAKE stats (type/ave/delta) on step 223000 - 3 1.00008 4.15846e-06 - 4 109.47 0.000366582 ----------------- Step 223000 ----- CPU = 590.1754 (sec) ---------------- -TotEng = -3416.1228 KinEng = 626.4408 Temp = 288.6784 -PotEng = -4042.5636 E_bond = 1.1354 E_angle = 1.1935 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.7399 -E_coul = 14738.8987 E_long = -19509.5313 Press = -650.9195 -Volume = 10718.9767 -SHAKE stats (type/ave/delta) on step 224000 - 3 0.999939 7.1757e-06 - 4 109.47 0.00071871 ----------------- Step 224000 ----- CPU = 592.8964 (sec) ---------------- -TotEng = -3341.7772 KinEng = 633.9274 Temp = 292.1285 -PotEng = -3975.7046 E_bond = 4.7728 E_angle = 3.5687 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.8833 -E_coul = 14738.1993 E_long = -19510.1287 Press = 1097.1502 -Volume = 10590.9160 -SHAKE stats (type/ave/delta) on step 225000 - 3 1 4.00347e-06 - 4 109.47 0.000385026 ----------------- Step 225000 ----- CPU = 595.7578 (sec) ---------------- -TotEng = -3307.8517 KinEng = 655.8700 Temp = 302.2401 -PotEng = -3963.7216 E_bond = 3.0624 E_angle = 2.0924 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.1298 -E_coul = 14819.9344 E_long = -19503.9406 Press = -957.1939 -Volume = 11208.5400 -SHAKE stats (type/ave/delta) on step 226000 - 3 1.00003 8.30432e-06 - 4 109.47 0.000583728 ----------------- Step 226000 ----- CPU = 598.5133 (sec) ---------------- -TotEng = -3352.6651 KinEng = 633.0906 Temp = 291.7428 -PotEng = -3985.7557 E_bond = 1.8664 E_angle = 2.5822 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.0441 -E_coul = 14726.7877 E_long = -19510.0361 Press = 678.2700 -Volume = 10804.4253 -SHAKE stats (type/ave/delta) on step 227000 - 3 1.00004 3.77672e-06 - 4 109.47 0.000420891 ----------------- Step 227000 ----- CPU = 601.2241 (sec) ---------------- -TotEng = -3366.9274 KinEng = 649.0794 Temp = 299.1108 -PotEng = -4016.0067 E_bond = 4.2614 E_angle = 4.0502 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.9291 -E_coul = 14726.8062 E_long = -19509.0537 Press = -279.4750 -Volume = 10979.0795 -SHAKE stats (type/ave/delta) on step 228000 - 3 0.999971 1.51922e-05 - 4 109.47 0.00117693 ----------------- Step 228000 ----- CPU = 603.9193 (sec) ---------------- -TotEng = -3356.9212 KinEng = 638.6971 Temp = 294.3264 -PotEng = -3995.6183 E_bond = 2.6344 E_angle = 3.6724 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.1280 -E_coul = 14793.5526 E_long = -19509.6056 Press = -680.4134 -Volume = 10761.0371 -SHAKE stats (type/ave/delta) on step 229000 - 3 0.99995 4.1892e-06 - 4 109.47 0.000372367 ----------------- Step 229000 ----- CPU = 606.6373 (sec) ---------------- -TotEng = -3411.8106 KinEng = 617.2245 Temp = 284.4314 -PotEng = -4029.0351 E_bond = 2.0825 E_angle = 3.7513 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.7033 -E_coul = 14707.6127 E_long = -19507.1849 Press = 261.7820 -Volume = 10823.2278 -SHAKE stats (type/ave/delta) on step 230000 - 3 1.00002 4.40358e-06 - 4 109.47 0.000348972 ----------------- Step 230000 ----- CPU = 609.3728 (sec) ---------------- -TotEng = -3338.1772 KinEng = 641.9155 Temp = 295.8095 -PotEng = -3980.0927 E_bond = 2.2198 E_angle = 4.5734 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1994 -E_coul = 14772.1995 E_long = -19508.2848 Press = 180.5171 -Volume = 10877.3581 -SHAKE stats (type/ave/delta) on step 231000 - 3 0.999983 6.40651e-06 - 4 109.47 0.000562988 ----------------- Step 231000 ----- CPU = 612.1132 (sec) ---------------- -TotEng = -3390.2814 KinEng = 638.1408 Temp = 294.0701 -PotEng = -4028.4221 E_bond = 1.5652 E_angle = 4.2189 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.2706 -E_coul = 14699.9813 E_long = -19507.4581 Press = 273.5716 -Volume = 10872.7679 -SHAKE stats (type/ave/delta) on step 232000 - 3 1.00006 5.98333e-06 - 4 109.47 0.000462242 ----------------- Step 232000 ----- CPU = 614.8860 (sec) ---------------- -TotEng = -3391.0792 KinEng = 611.1516 Temp = 281.6328 -PotEng = -4002.2308 E_bond = 3.5972 E_angle = 4.9885 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.6395 -E_coul = 14733.4975 E_long = -19505.9536 Press = -117.6841 -Volume = 10859.9685 -SHAKE stats (type/ave/delta) on step 233000 - 3 0.999859 8.06506e-06 - 4 109.47 0.000755202 ----------------- Step 233000 ----- CPU = 617.6386 (sec) ---------------- -TotEng = -3415.1432 KinEng = 650.8023 Temp = 299.9048 -PotEng = -4065.9454 E_bond = 4.2011 E_angle = 4.2283 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 843.3670 -E_coul = 14588.4094 E_long = -19506.1512 Press = 1107.3814 -Volume = 10801.9626 -SHAKE stats (type/ave/delta) on step 234000 - 3 0.999991 4.97835e-06 - 4 109.47 0.000445088 ----------------- Step 234000 ----- CPU = 620.4184 (sec) ---------------- -TotEng = -3458.7848 KinEng = 634.7295 Temp = 292.4981 -PotEng = -4093.5143 E_bond = 4.4797 E_angle = 1.4285 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.1037 -E_coul = 14629.1593 E_long = -19510.6854 Press = 420.8809 -Volume = 10516.3654 -SHAKE stats (type/ave/delta) on step 235000 - 3 1.00002 4.67694e-06 - 4 109.47 0.000506355 ----------------- Step 235000 ----- CPU = 623.1949 (sec) ---------------- -TotEng = -3337.5204 KinEng = 661.9352 Temp = 305.0351 -PotEng = -3999.4556 E_bond = 2.3384 E_angle = 3.3209 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 834.9818 -E_coul = 14667.9893 E_long = -19508.0860 Press = 1481.3860 -Volume = 10777.1452 -SHAKE stats (type/ave/delta) on step 236000 - 3 1.00002 5.24899e-06 - 4 109.47 0.000555245 ----------------- Step 236000 ----- CPU = 626.0309 (sec) ---------------- -TotEng = -3363.0231 KinEng = 671.1470 Temp = 309.2801 -PotEng = -4034.1701 E_bond = 1.7584 E_angle = 4.8757 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.2315 -E_coul = 14714.6023 E_long = -19508.6381 Press = -104.4092 -Volume = 10908.6001 -SHAKE stats (type/ave/delta) on step 237000 - 3 1.00002 5.20611e-06 - 4 109.47 0.000447554 ----------------- Step 237000 ----- CPU = 628.9143 (sec) ---------------- -TotEng = -3298.0537 KinEng = 674.5678 Temp = 310.8565 -PotEng = -3972.6215 E_bond = 2.0490 E_angle = 5.6347 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.7262 -E_coul = 14783.6233 E_long = -19506.6547 Press = 291.2923 -Volume = 10774.7643 -SHAKE stats (type/ave/delta) on step 238000 - 3 1.00001 6.33963e-06 - 4 109.47 0.000429427 ----------------- Step 238000 ----- CPU = 631.7017 (sec) ---------------- -TotEng = -3357.0472 KinEng = 676.9193 Temp = 311.9401 -PotEng = -4033.9664 E_bond = 3.6082 E_angle = 4.7982 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.5220 -E_coul = 14672.1402 E_long = -19510.0350 Press = 391.5656 -Volume = 10957.0851 -SHAKE stats (type/ave/delta) on step 239000 - 3 1 5.15338e-06 - 4 109.47 0.000479425 ----------------- Step 239000 ----- CPU = 634.3933 (sec) ---------------- -TotEng = -3341.9412 KinEng = 649.5445 Temp = 299.3252 -PotEng = -3991.4857 E_bond = 0.5223 E_angle = 2.7455 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.4906 -E_coul = 14796.0909 E_long = -19507.3350 Press = -981.9957 -Volume = 10930.5628 -SHAKE stats (type/ave/delta) on step 240000 - 3 1.0001 9.79145e-06 - 4 109.47 0.00118386 ----------------- Step 240000 ----- CPU = 637.1578 (sec) ---------------- -TotEng = -3316.1207 KinEng = 674.0210 Temp = 310.6045 -PotEng = -3990.1417 E_bond = 6.0574 E_angle = 1.3153 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.7646 -E_coul = 14811.2043 E_long = -19508.4833 Press = -922.8788 -Volume = 10868.8056 -SHAKE stats (type/ave/delta) on step 241000 - 3 0.999974 1.09644e-05 - 4 109.47 0.000936233 ----------------- Step 241000 ----- CPU = 639.8760 (sec) ---------------- -TotEng = -3362.9009 KinEng = 641.7732 Temp = 295.7440 -PotEng = -4004.6741 E_bond = 1.0507 E_angle = 3.7429 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.9434 -E_coul = 14725.6021 E_long = -19506.0132 Press = 45.7426 -Volume = 10984.4518 -SHAKE stats (type/ave/delta) on step 242000 - 3 0.999893 2.21755e-05 - 4 109.47 0.00263484 ----------------- Step 242000 ----- CPU = 642.5430 (sec) ---------------- -TotEng = -3431.9407 KinEng = 614.7173 Temp = 283.2760 -PotEng = -4046.6579 E_bond = 2.6141 E_angle = 5.2041 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.6921 -E_coul = 14686.5709 E_long = -19505.7391 Press = 331.9565 -Volume = 10543.3696 -SHAKE stats (type/ave/delta) on step 243000 - 3 0.999966 1.0637e-05 - 4 109.47 0.000700892 ----------------- Step 243000 ----- CPU = 645.1825 (sec) ---------------- -TotEng = -3332.9011 KinEng = 653.8690 Temp = 301.3180 -PotEng = -3986.7701 E_bond = 3.6988 E_angle = 3.4257 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.1261 -E_coul = 14745.6175 E_long = -19507.6382 Press = 356.9191 -Volume = 10796.6803 -SHAKE stats (type/ave/delta) on step 244000 - 3 0.999878 5.3791e-06 - 4 109.47 0.000578286 ----------------- Step 244000 ----- CPU = 647.8597 (sec) ---------------- -TotEng = -3355.8165 KinEng = 686.6134 Temp = 316.4073 -PotEng = -4042.4298 E_bond = 1.3428 E_angle = 3.7925 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.9877 -E_coul = 14688.9567 E_long = -19508.5095 Press = 116.3965 -Volume = 10753.7835 -SHAKE stats (type/ave/delta) on step 245000 - 3 0.999979 8.7168e-06 - 4 109.47 0.000565145 ----------------- Step 245000 ----- CPU = 650.5272 (sec) ---------------- -TotEng = -3367.7659 KinEng = 663.8942 Temp = 305.9379 -PotEng = -4031.6601 E_bond = 3.5477 E_angle = 5.2576 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.3915 -E_coul = 14671.1860 E_long = -19506.0429 Press = 394.7382 -Volume = 11084.7267 -SHAKE stats (type/ave/delta) on step 246000 - 3 0.999938 4.42912e-06 - 4 109.47 0.000464432 ----------------- Step 246000 ----- CPU = 653.2700 (sec) ---------------- -TotEng = -3366.7280 KinEng = 650.6557 Temp = 299.8372 -PotEng = -4017.3837 E_bond = 2.3058 E_angle = 2.9474 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.3263 -E_coul = 14740.4153 E_long = -19508.3785 Press = 116.0609 -Volume = 10660.5821 -SHAKE stats (type/ave/delta) on step 247000 - 3 1.00005 1.40308e-05 - 4 109.47 0.0011391 ----------------- Step 247000 ----- CPU = 655.9222 (sec) ---------------- -TotEng = -3330.6381 KinEng = 653.7750 Temp = 301.2747 -PotEng = -3984.4132 E_bond = 4.9543 E_angle = 1.7252 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.1960 -E_coul = 14729.3684 E_long = -19508.6571 Press = 1559.9076 -Volume = 10485.6521 -SHAKE stats (type/ave/delta) on step 248000 - 3 1.00006 1.33022e-05 - 4 109.47 0.00116575 ----------------- Step 248000 ----- CPU = 658.5700 (sec) ---------------- -TotEng = -3412.1396 KinEng = 632.7104 Temp = 291.5676 -PotEng = -4044.8500 E_bond = 3.3681 E_angle = 2.7736 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.1556 -E_coul = 14660.8659 E_long = -19510.0132 Press = 1062.8095 -Volume = 10641.6953 -SHAKE stats (type/ave/delta) on step 249000 - 3 0.999991 3.88796e-06 - 4 109.47 0.000360878 ----------------- Step 249000 ----- CPU = 661.2853 (sec) ---------------- -TotEng = -3312.2241 KinEng = 698.9105 Temp = 322.0742 -PotEng = -4011.1347 E_bond = 2.5143 E_angle = 2.7957 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.0753 -E_coul = 14777.4930 E_long = -19507.0131 Press = -1138.4051 -Volume = 10850.0530 -SHAKE stats (type/ave/delta) on step 250000 - 3 1.00014 5.70925e-06 - 4 109.47 0.000631701 ----------------- Step 250000 ----- CPU = 664.1219 (sec) ---------------- -TotEng = -3314.8804 KinEng = 680.0844 Temp = 313.3987 -PotEng = -3994.9647 E_bond = 2.4468 E_angle = 3.7463 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.8758 -E_coul = 14715.7140 E_long = -19507.7476 Press = 890.5841 -Volume = 10955.8836 -SHAKE stats (type/ave/delta) on step 251000 - 3 1.00011 8.24738e-06 - 4 109.47 0.000663276 ----------------- Step 251000 ----- CPU = 666.6705 (sec) ---------------- -TotEng = -3370.6369 KinEng = 634.4153 Temp = 292.3533 -PotEng = -4005.0522 E_bond = 2.3797 E_angle = 3.2046 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.3170 -E_coul = 14710.8379 E_long = -19508.7915 Press = 746.1515 -Volume = 10697.8314 -SHAKE stats (type/ave/delta) on step 252000 - 3 0.999928 1.07235e-05 - 4 109.47 0.00101282 ----------------- Step 252000 ----- CPU = 669.1996 (sec) ---------------- -TotEng = -3303.3116 KinEng = 632.2699 Temp = 291.3646 -PotEng = -3935.5816 E_bond = 2.4406 E_angle = 3.2471 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.6766 -E_coul = 14814.5465 E_long = -19508.4923 Press = 849.1306 -Volume = 10682.3820 -SHAKE stats (type/ave/delta) on step 253000 - 3 1.00008 5.8913e-06 - 4 109.47 0.000523726 ----------------- Step 253000 ----- CPU = 671.7402 (sec) ---------------- -TotEng = -3379.1915 KinEng = 665.6973 Temp = 306.7688 -PotEng = -4044.8888 E_bond = 2.3014 E_angle = 2.5378 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5127 -E_coul = 14683.7699 E_long = -19508.0106 Press = 269.3804 -Volume = 10700.7218 -SHAKE stats (type/ave/delta) on step 254000 - 3 0.999968 4.98065e-06 - 4 109.47 0.000388762 ----------------- Step 254000 ----- CPU = 674.2730 (sec) ---------------- -TotEng = -3383.0152 KinEng = 631.9253 Temp = 291.2058 -PotEng = -4014.9404 E_bond = 1.6845 E_angle = 5.1054 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9678 -E_coul = 14732.9888 E_long = -19506.6869 Press = -223.6314 -Volume = 10913.7331 -SHAKE stats (type/ave/delta) on step 255000 - 3 0.999756 7.13854e-06 - 4 109.47 0.000615668 ----------------- Step 255000 ----- CPU = 676.8117 (sec) ---------------- -TotEng = -3331.5803 KinEng = 639.7072 Temp = 294.7919 -PotEng = -3971.2875 E_bond = 2.7144 E_angle = 1.2775 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.4981 -E_coul = 14836.7464 E_long = -19507.5238 Press = -932.7241 -Volume = 11013.3977 -SHAKE stats (type/ave/delta) on step 256000 - 3 1.00011 3.79725e-06 - 4 109.47 0.000382476 ----------------- Step 256000 ----- CPU = 679.4450 (sec) ---------------- -TotEng = -3366.0246 KinEng = 662.7801 Temp = 305.4244 -PotEng = -4028.8047 E_bond = 4.3834 E_angle = 1.8917 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.4519 -E_coul = 14689.4164 E_long = -19508.9482 Press = 234.6015 -Volume = 10712.2513 -SHAKE stats (type/ave/delta) on step 257000 - 3 0.999951 4.51625e-06 - 4 109.47 0.000405572 ----------------- Step 257000 ----- CPU = 682.0258 (sec) ---------------- -TotEng = -3377.0016 KinEng = 653.0044 Temp = 300.9196 -PotEng = -4030.0059 E_bond = 3.1608 E_angle = 3.1511 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.1757 -E_coul = 14761.8825 E_long = -19508.3761 Press = -814.2944 -Volume = 10823.7352 -SHAKE stats (type/ave/delta) on step 258000 - 3 1.00003 5.56937e-06 - 4 109.47 0.000440752 ----------------- Step 258000 ----- CPU = 684.5895 (sec) ---------------- -TotEng = -3332.2332 KinEng = 653.4411 Temp = 301.1208 -PotEng = -3985.6742 E_bond = 3.9164 E_angle = 2.7417 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.3964 -E_coul = 14746.1445 E_long = -19508.8732 Press = -30.2091 -Volume = 10926.8881 -SHAKE stats (type/ave/delta) on step 259000 - 3 0.999943 5.4683e-06 - 4 109.47 0.000673523 ----------------- Step 259000 ----- CPU = 687.1277 (sec) ---------------- -TotEng = -3345.1160 KinEng = 656.5915 Temp = 302.5726 -PotEng = -4001.7075 E_bond = 1.5249 E_angle = 3.2898 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.8612 -E_coul = 14717.8496 E_long = -19507.2330 Press = 995.3971 -Volume = 10783.1101 -SHAKE stats (type/ave/delta) on step 260000 - 3 0.999852 7.86778e-06 - 4 109.47 0.00084413 ----------------- Step 260000 ----- CPU = 689.7043 (sec) ---------------- -TotEng = -3360.9928 KinEng = 636.5442 Temp = 293.3343 -PotEng = -3997.5369 E_bond = 1.9517 E_angle = 4.7027 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5211 -E_coul = 14742.5017 E_long = -19506.2142 Press = -268.4431 -Volume = 11073.6970 -SHAKE stats (type/ave/delta) on step 261000 - 3 1 7.47381e-06 - 4 109.47 0.000504617 ----------------- Step 261000 ----- CPU = 692.3270 (sec) ---------------- -TotEng = -3327.0676 KinEng = 636.4663 Temp = 293.2984 -PotEng = -3963.5339 E_bond = 2.1415 E_angle = 5.5143 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.0161 -E_coul = 14773.3269 E_long = -19508.5328 Press = 424.8867 -Volume = 10949.6807 -SHAKE stats (type/ave/delta) on step 262000 - 3 0.999948 4.93263e-06 - 4 109.47 0.000411542 ----------------- Step 262000 ----- CPU = 695.3486 (sec) ---------------- -TotEng = -3387.1567 KinEng = 615.8783 Temp = 283.8110 -PotEng = -4003.0350 E_bond = 1.3098 E_angle = 3.5157 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.1429 -E_coul = 14735.6404 E_long = -19511.6439 Press = 38.6546 -Volume = 10892.5264 -SHAKE stats (type/ave/delta) on step 263000 - 3 1.00002 1.39682e-05 - 4 109.47 0.00122601 ----------------- Step 263000 ----- CPU = 698.1320 (sec) ---------------- -TotEng = -3321.3401 KinEng = 661.5096 Temp = 304.8390 -PotEng = -3982.8497 E_bond = 2.2341 E_angle = 1.1202 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.1948 -E_coul = 14838.2318 E_long = -19507.6306 Press = -1096.8356 -Volume = 10836.0163 -SHAKE stats (type/ave/delta) on step 264000 - 3 0.999952 5.50343e-06 - 4 109.47 0.000462336 ----------------- Step 264000 ----- CPU = 700.9555 (sec) ---------------- -TotEng = -3296.3256 KinEng = 680.6983 Temp = 313.6816 -PotEng = -3977.0239 E_bond = 1.6567 E_angle = 2.2201 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3757 -E_coul = 14798.7225 E_long = -19508.9989 Press = 336.5816 -Volume = 10707.2844 -SHAKE stats (type/ave/delta) on step 265000 - 3 1.00008 6.42209e-06 - 4 109.47 0.000509945 ----------------- Step 265000 ----- CPU = 703.6416 (sec) ---------------- -TotEng = -3337.3148 KinEng = 674.6510 Temp = 310.8948 -PotEng = -4011.9658 E_bond = 2.1831 E_angle = 3.1535 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.7534 -E_coul = 14716.9603 E_long = -19510.0161 Press = -5.9029 -Volume = 11108.9911 -SHAKE stats (type/ave/delta) on step 266000 - 3 0.999958 9.701e-06 - 4 109.47 0.000730689 ----------------- Step 266000 ----- CPU = 706.2885 (sec) ---------------- -TotEng = -3448.3603 KinEng = 608.5010 Temp = 280.4114 -PotEng = -4056.8613 E_bond = 3.0898 E_angle = 1.4313 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.3036 -E_coul = 14655.2363 E_long = -19508.9224 Press = 288.1626 -Volume = 10859.2483 -SHAKE stats (type/ave/delta) on step 267000 - 3 0.999944 7.73824e-06 - 4 109.47 0.00071583 ----------------- Step 267000 ----- CPU = 709.1419 (sec) ---------------- -TotEng = -3390.5881 KinEng = 613.9565 Temp = 282.9254 -PotEng = -4004.5446 E_bond = 3.9143 E_angle = 2.6882 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.6096 -E_coul = 14700.0559 E_long = -19507.8125 Press = 997.1637 -Volume = 10822.2126 -SHAKE stats (type/ave/delta) on step 268000 - 3 1.00003 4.82346e-06 - 4 109.47 0.000396347 ----------------- Step 268000 ----- CPU = 712.0162 (sec) ---------------- -TotEng = -3379.5614 KinEng = 643.7911 Temp = 296.6739 -PotEng = -4023.3525 E_bond = 1.4899 E_angle = 2.9983 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.9653 -E_coul = 14731.7864 E_long = -19508.5924 Press = -80.3338 -Volume = 10807.3221 -SHAKE stats (type/ave/delta) on step 269000 - 3 0.999889 7.92357e-06 - 4 109.47 0.000782198 ----------------- Step 269000 ----- CPU = 714.8824 (sec) ---------------- -TotEng = -3384.7257 KinEng = 618.5088 Temp = 285.0232 -PotEng = -4003.2346 E_bond = 1.3783 E_angle = 3.2413 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.4174 -E_coul = 14791.7973 E_long = -19505.0689 Press = -876.4555 -Volume = 10955.6508 -SHAKE stats (type/ave/delta) on step 270000 - 3 1.00005 9.72826e-06 - 4 109.47 0.000871131 ----------------- Step 270000 ----- CPU = 717.7079 (sec) ---------------- -TotEng = -3366.3910 KinEng = 673.2452 Temp = 310.2470 -PotEng = -4039.6363 E_bond = 2.9393 E_angle = 2.6734 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.1590 -E_coul = 14675.9695 E_long = -19510.3774 Press = 695.4383 -Volume = 10710.7064 -SHAKE stats (type/ave/delta) on step 271000 - 3 1.00003 1.85955e-05 - 4 109.47 0.00160731 ----------------- Step 271000 ----- CPU = 720.6671 (sec) ---------------- -TotEng = -3391.4627 KinEng = 650.3275 Temp = 299.6860 -PotEng = -4041.7901 E_bond = 2.9053 E_angle = 3.2498 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 823.0646 -E_coul = 14637.4392 E_long = -19508.4492 Press = 1519.8770 -Volume = 10609.6643 -SHAKE stats (type/ave/delta) on step 272000 - 3 0.999892 3.63275e-06 - 4 109.47 0.000412996 ----------------- Step 272000 ----- CPU = 723.6122 (sec) ---------------- -TotEng = -3420.3297 KinEng = 660.8210 Temp = 304.5217 -PotEng = -4081.1507 E_bond = 3.2565 E_angle = 1.4010 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 825.8169 -E_coul = 14598.6697 E_long = -19510.2949 Press = 663.5398 -Volume = 10842.9250 -SHAKE stats (type/ave/delta) on step 273000 - 3 1.00004 6.11917e-06 - 4 109.47 0.000445472 ----------------- Step 273000 ----- CPU = 726.6708 (sec) ---------------- -TotEng = -3355.7213 KinEng = 662.2876 Temp = 305.1975 -PotEng = -4018.0088 E_bond = 1.3260 E_angle = 5.0829 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.2933 -E_coul = 14745.6502 E_long = -19505.3612 Press = -55.9980 -Volume = 10715.5039 -SHAKE stats (type/ave/delta) on step 274000 - 3 1.00002 4.10096e-06 - 4 109.47 0.00049711 ----------------- Step 274000 ----- CPU = 729.6622 (sec) ---------------- -TotEng = -3365.6570 KinEng = 684.3731 Temp = 315.3750 -PotEng = -4050.0302 E_bond = 4.5440 E_angle = 2.1502 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.9911 -E_coul = 14690.1635 E_long = -19508.8790 Press = -152.9178 -Volume = 10810.5104 -SHAKE stats (type/ave/delta) on step 275000 - 3 0.999999 7.30219e-06 - 4 109.47 0.000485898 ----------------- Step 275000 ----- CPU = 732.6478 (sec) ---------------- -TotEng = -3395.8769 KinEng = 670.7111 Temp = 309.0792 -PotEng = -4066.5880 E_bond = 2.3272 E_angle = 1.8000 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.9599 -E_coul = 14661.1264 E_long = -19507.8013 Press = -536.3699 -Volume = 11074.3602 -SHAKE stats (type/ave/delta) on step 276000 - 3 0.999916 5.0126e-06 - 4 109.47 0.000346498 ----------------- Step 276000 ----- CPU = 735.5325 (sec) ---------------- -TotEng = -3365.9902 KinEng = 654.9032 Temp = 301.7946 -PotEng = -4020.8935 E_bond = 7.1777 E_angle = 2.2784 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 812.1386 -E_coul = 14665.7128 E_long = -19508.2009 Press = 1503.2623 -Volume = 10717.3043 -SHAKE stats (type/ave/delta) on step 277000 - 3 1.00009 3.78479e-06 - 4 109.47 0.000369846 ----------------- Step 277000 ----- CPU = 738.3963 (sec) ---------------- -TotEng = -3329.3209 KinEng = 656.9959 Temp = 302.7589 -PotEng = -3986.3167 E_bond = 3.5717 E_angle = 4.6543 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.0162 -E_coul = 14779.0042 E_long = -19505.5632 Press = -528.7838 -Volume = 10893.4200 -SHAKE stats (type/ave/delta) on step 278000 - 3 0.999981 7.31783e-06 - 4 109.47 0.000908294 ----------------- Step 278000 ----- CPU = 741.2947 (sec) ---------------- -TotEng = -3348.2331 KinEng = 662.0864 Temp = 305.1047 -PotEng = -4010.3195 E_bond = 3.2607 E_angle = 2.0359 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.1103 -E_coul = 14705.1914 E_long = -19508.9178 Press = 614.6231 -Volume = 10857.8741 -SHAKE stats (type/ave/delta) on step 279000 - 3 0.999972 3.93067e-06 - 4 109.47 0.000450168 ----------------- Step 279000 ----- CPU = 744.0680 (sec) ---------------- -TotEng = -3315.8619 KinEng = 655.2587 Temp = 301.9584 -PotEng = -3971.1206 E_bond = 7.0966 E_angle = 1.9920 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3705 -E_coul = 14775.1068 E_long = -19509.6866 Press = -148.1315 -Volume = 10823.7242 -SHAKE stats (type/ave/delta) on step 280000 - 3 0.999994 6.05705e-06 - 4 109.47 0.000579378 ----------------- Step 280000 ----- CPU = 746.9604 (sec) ---------------- -TotEng = -3363.7137 KinEng = 652.6843 Temp = 300.7720 -PotEng = -4016.3980 E_bond = 3.6387 E_angle = 2.2660 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.9804 -E_coul = 14759.5058 E_long = -19508.7888 Press = -528.1440 -Volume = 10895.8322 -SHAKE stats (type/ave/delta) on step 281000 - 3 1.0001 4.50416e-06 - 4 109.47 0.000403766 ----------------- Step 281000 ----- CPU = 749.8444 (sec) ---------------- -TotEng = -3387.1098 KinEng = 649.2908 Temp = 299.2083 -PotEng = -4036.4006 E_bond = 2.2014 E_angle = 2.4725 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.6831 -E_coul = 14706.6612 E_long = -19509.4188 Press = 167.4214 -Volume = 10716.1146 -SHAKE stats (type/ave/delta) on step 282000 - 3 1 1.06035e-05 - 4 109.47 0.00103102 ----------------- Step 282000 ----- CPU = 752.6097 (sec) ---------------- -TotEng = -3330.7257 KinEng = 655.5490 Temp = 302.0922 -PotEng = -3986.2747 E_bond = 2.8903 E_angle = 1.9871 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3351 -E_coul = 14799.4156 E_long = -19507.9027 Press = -795.0923 -Volume = 11093.4799 -SHAKE stats (type/ave/delta) on step 283000 - 3 0.999951 5.10604e-06 - 4 109.47 0.000490541 ----------------- Step 283000 ----- CPU = 755.3517 (sec) ---------------- -TotEng = -3350.5857 KinEng = 674.7917 Temp = 310.9597 -PotEng = -4025.3774 E_bond = 0.9423 E_angle = 1.9991 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6290 -E_coul = 14751.3280 E_long = -19510.2758 Press = -384.3090 -Volume = 10844.0728 -SHAKE stats (type/ave/delta) on step 284000 - 3 0.999988 6.62991e-06 - 4 109.47 0.000637196 ----------------- Step 284000 ----- CPU = 757.9666 (sec) ---------------- -TotEng = -3397.9771 KinEng = 649.3524 Temp = 299.2367 -PotEng = -4047.3295 E_bond = 3.0964 E_angle = 1.5179 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 814.9316 -E_coul = 14640.3386 E_long = -19507.2141 Press = 625.0843 -Volume = 10859.0223 -SHAKE stats (type/ave/delta) on step 285000 - 3 0.999971 9.31529e-06 - 4 109.47 0.000689145 ----------------- Step 285000 ----- CPU = 760.6386 (sec) ---------------- -TotEng = -3339.9998 KinEng = 651.2557 Temp = 300.1137 -PotEng = -3991.2555 E_bond = 4.8023 E_angle = 2.6500 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.3437 -E_coul = 14777.9760 E_long = -19509.0274 Press = -36.8387 -Volume = 10894.6550 -SHAKE stats (type/ave/delta) on step 286000 - 3 0.999821 1.59156e-05 - 4 109.47 0.00150087 ----------------- Step 286000 ----- CPU = 763.3459 (sec) ---------------- -TotEng = -3382.5754 KinEng = 628.0219 Temp = 289.4070 -PotEng = -4010.5973 E_bond = 4.9833 E_angle = 2.4368 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9402 -E_coul = 14767.5507 E_long = -19507.5083 Press = -1333.0728 -Volume = 11031.0163 -SHAKE stats (type/ave/delta) on step 287000 - 3 1.00011 1.04815e-05 - 4 109.47 0.000888599 ----------------- Step 287000 ----- CPU = 766.0322 (sec) ---------------- -TotEng = -3288.6525 KinEng = 673.4902 Temp = 310.3599 -PotEng = -3962.1427 E_bond = 2.4847 E_angle = 2.6747 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.2046 -E_coul = 14843.6645 E_long = -19507.1712 Press = -587.0590 -Volume = 10841.1481 -SHAKE stats (type/ave/delta) on step 288000 - 3 1.00006 1.70385e-05 - 4 109.47 0.00106697 ----------------- Step 288000 ----- CPU = 768.7048 (sec) ---------------- -TotEng = -3378.8343 KinEng = 643.4250 Temp = 296.5052 -PotEng = -4022.2593 E_bond = 3.8432 E_angle = 1.7228 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.8945 -E_coul = 14749.4556 E_long = -19509.1755 Press = -553.3594 -Volume = 10731.5925 -SHAKE stats (type/ave/delta) on step 289000 - 3 0.999975 1.52907e-05 - 4 109.47 0.00100483 ----------------- Step 289000 ----- CPU = 771.3025 (sec) ---------------- -TotEng = -3308.4894 KinEng = 660.6689 Temp = 304.4516 -PotEng = -3969.1583 E_bond = 2.0465 E_angle = 1.9569 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.5161 -E_coul = 14772.0206 E_long = -19508.6985 Press = 925.4356 -Volume = 10583.6281 -SHAKE stats (type/ave/delta) on step 290000 - 3 0.999925 5.17938e-06 - 4 109.47 0.000392381 ----------------- Step 290000 ----- CPU = 773.9225 (sec) ---------------- -TotEng = -3306.7980 KinEng = 673.6413 Temp = 310.4295 -PotEng = -3980.4394 E_bond = 4.5988 E_angle = 1.4530 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.7184 -E_coul = 14758.7083 E_long = -19506.9179 Press = 679.3399 -Volume = 10902.1277 -SHAKE stats (type/ave/delta) on step 291000 - 3 1.00002 4.67475e-06 - 4 109.47 0.000470438 ----------------- Step 291000 ----- CPU = 776.5459 (sec) ---------------- -TotEng = -3271.2999 KinEng = 674.1168 Temp = 310.6487 -PotEng = -3945.4167 E_bond = 3.7112 E_angle = 2.8835 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6675 -E_coul = 14838.3433 E_long = -19509.0221 Press = -671.2501 -Volume = 10964.6106 -SHAKE stats (type/ave/delta) on step 292000 - 3 1.00008 8.01259e-06 - 4 109.47 0.000749112 ----------------- Step 292000 ----- CPU = 779.2509 (sec) ---------------- -TotEng = -3369.3611 KinEng = 662.2368 Temp = 305.1741 -PotEng = -4031.5979 E_bond = 5.0645 E_angle = 3.1036 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.1001 -E_coul = 14706.5563 E_long = -19510.4224 Press = 72.6231 -Volume = 10916.9426 -SHAKE stats (type/ave/delta) on step 293000 - 3 0.999975 4.9216e-06 - 4 109.47 0.000419173 ----------------- Step 293000 ----- CPU = 781.8286 (sec) ---------------- -TotEng = -3360.0945 KinEng = 667.2473 Temp = 307.4830 -PotEng = -4027.3418 E_bond = 3.4164 E_angle = 2.1001 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.0377 -E_coul = 14731.8773 E_long = -19503.7733 Press = -513.2330 -Volume = 10839.2580 -SHAKE stats (type/ave/delta) on step 294000 - 3 1.00004 4.66398e-06 - 4 109.47 0.000423717 ----------------- Step 294000 ----- CPU = 784.5486 (sec) ---------------- -TotEng = -3383.2945 KinEng = 641.5931 Temp = 295.6610 -PotEng = -4024.8876 E_bond = 1.1528 E_angle = 3.7681 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.6827 -E_coul = 14708.5932 E_long = -19510.0844 Press = 23.3183 -Volume = 10958.0458 -SHAKE stats (type/ave/delta) on step 295000 - 3 0.999881 9.32684e-06 - 4 109.47 0.00105664 ----------------- Step 295000 ----- CPU = 787.2409 (sec) ---------------- -TotEng = -3351.8838 KinEng = 659.7172 Temp = 304.0130 -PotEng = -4011.6010 E_bond = 3.4904 E_angle = 3.2189 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.1326 -E_coul = 14737.9280 E_long = -19510.3709 Press = -231.6671 -Volume = 11117.3657 -SHAKE stats (type/ave/delta) on step 296000 - 3 1.00004 1.17521e-05 - 4 109.47 0.0011906 ----------------- Step 296000 ----- CPU = 790.0200 (sec) ---------------- -TotEng = -3360.3083 KinEng = 633.6629 Temp = 292.0065 -PotEng = -3993.9711 E_bond = 2.8425 E_angle = 4.1435 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.7697 -E_coul = 14766.3425 E_long = -19509.0694 Press = -562.3762 -Volume = 10912.0914 -SHAKE stats (type/ave/delta) on step 297000 - 3 1.00007 4.83353e-06 - 4 109.47 0.000500911 ----------------- Step 297000 ----- CPU = 792.8681 (sec) ---------------- -TotEng = -3301.7831 KinEng = 708.6391 Temp = 326.5573 -PotEng = -4010.4222 E_bond = 3.1946 E_angle = 3.3603 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.6948 -E_coul = 14691.1730 E_long = -19508.8449 Press = 952.8346 -Volume = 10960.6424 -SHAKE stats (type/ave/delta) on step 298000 - 3 0.999968 9.39657e-06 - 4 109.47 0.000995113 ----------------- Step 298000 ----- CPU = 795.6019 (sec) ---------------- -TotEng = -3378.9811 KinEng = 641.3944 Temp = 295.5694 -PotEng = -4020.3755 E_bond = 4.3804 E_angle = 2.4551 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.8850 -E_coul = 14717.2726 E_long = -19506.3686 Press = -274.9173 -Volume = 10800.9942 -SHAKE stats (type/ave/delta) on step 299000 - 3 1.00001 4.75141e-06 - 4 109.47 0.000402106 ----------------- Step 299000 ----- CPU = 798.3616 (sec) ---------------- -TotEng = -3361.1587 KinEng = 662.5946 Temp = 305.3390 -PotEng = -4023.7534 E_bond = 6.0316 E_angle = 1.7961 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.8782 -E_coul = 14718.5753 E_long = -19511.0345 Press = 121.0293 -Volume = 10927.2448 -SHAKE stats (type/ave/delta) on step 300000 - 3 0.999955 1.50232e-05 - 4 109.47 0.00102545 ----------------- Step 300000 ----- CPU = 801.0650 (sec) ---------------- -TotEng = -3424.6434 KinEng = 642.0277 Temp = 295.8612 -PotEng = -4066.6710 E_bond = 3.8584 E_angle = 1.9341 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.2634 -E_coul = 14630.4586 E_long = -19507.1855 Press = 656.4840 -Volume = 10649.5867 -SHAKE stats (type/ave/delta) on step 301000 - 3 0.999937 1.05749e-05 - 4 109.47 0.000878942 ----------------- Step 301000 ----- CPU = 803.7579 (sec) ---------------- -TotEng = -3399.1921 KinEng = 609.9358 Temp = 281.0726 -PotEng = -4009.1280 E_bond = 2.7669 E_angle = 2.5254 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.0125 -E_coul = 14753.8183 E_long = -19507.2511 Press = -407.8221 -Volume = 10855.4019 -SHAKE stats (type/ave/delta) on step 302000 - 3 0.999988 4.09247e-06 - 4 109.47 0.000366517 ----------------- Step 302000 ----- CPU = 806.5381 (sec) ---------------- -TotEng = -3380.2391 KinEng = 673.9773 Temp = 310.5844 -PotEng = -4054.2165 E_bond = 2.6272 E_angle = 1.8623 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.4433 -E_coul = 14662.3279 E_long = -19504.4772 Press = 643.7998 -Volume = 10759.1150 -SHAKE stats (type/ave/delta) on step 303000 - 3 1 5.1542e-06 - 4 109.47 0.000419764 ----------------- Step 303000 ----- CPU = 809.2580 (sec) ---------------- -TotEng = -3364.4325 KinEng = 655.7114 Temp = 302.1670 -PotEng = -4020.1439 E_bond = 3.7668 E_angle = 3.0448 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.3185 -E_coul = 14727.7625 E_long = -19507.0365 Press = -543.8597 -Volume = 10961.7935 -SHAKE stats (type/ave/delta) on step 304000 - 3 0.999957 5.63281e-06 - 4 109.47 0.000741921 ----------------- Step 304000 ----- CPU = 812.0463 (sec) ---------------- -TotEng = -3433.5279 KinEng = 639.5312 Temp = 294.7108 -PotEng = -4073.0591 E_bond = 4.2793 E_angle = 2.0434 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 817.4963 -E_coul = 14611.0989 E_long = -19507.9770 Press = 868.1539 -Volume = 10796.9605 -SHAKE stats (type/ave/delta) on step 305000 - 3 1.00005 6.78607e-06 - 4 109.47 0.000542458 ----------------- Step 305000 ----- CPU = 814.9730 (sec) ---------------- -TotEng = -3364.5225 KinEng = 661.6502 Temp = 304.9038 -PotEng = -4026.1727 E_bond = 3.6519 E_angle = 4.2401 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.0745 -E_coul = 14699.7945 E_long = -19505.9337 Press = -476.7686 -Volume = 10920.0322 -SHAKE stats (type/ave/delta) on step 306000 - 3 0.999982 7.14759e-06 - 4 109.47 0.000710982 ----------------- Step 306000 ----- CPU = 817.6691 (sec) ---------------- -TotEng = -3357.8288 KinEng = 644.0321 Temp = 296.7849 -PotEng = -4001.8610 E_bond = 3.5545 E_angle = 2.2516 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.4320 -E_coul = 14729.5607 E_long = -19508.6597 Press = 618.4666 -Volume = 10930.7419 -SHAKE stats (type/ave/delta) on step 307000 - 3 1.00012 4.3015e-06 - 4 109.47 0.000520937 ----------------- Step 307000 ----- CPU = 820.3282 (sec) ---------------- -TotEng = -3346.2687 KinEng = 626.7213 Temp = 288.8077 -PotEng = -3972.9900 E_bond = 2.9220 E_angle = 4.0619 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.1677 -E_coul = 14766.8778 E_long = -19508.0194 Press = 6.3279 -Volume = 10905.6438 -SHAKE stats (type/ave/delta) on step 308000 - 3 1.00005 1.01855e-05 - 4 109.47 0.000971948 ----------------- Step 308000 ----- CPU = 823.0907 (sec) ---------------- -TotEng = -3372.9036 KinEng = 661.6032 Temp = 304.8821 -PotEng = -4034.5069 E_bond = 3.2807 E_angle = 2.8193 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.8466 -E_coul = 14695.7256 E_long = -19509.1792 Press = 33.2263 -Volume = 10785.6713 -SHAKE stats (type/ave/delta) on step 309000 - 3 0.999947 5.80292e-06 - 4 109.47 0.000472877 ----------------- Step 309000 ----- CPU = 825.7907 (sec) ---------------- -TotEng = -3385.1123 KinEng = 647.8491 Temp = 298.5439 -PotEng = -4032.9614 E_bond = 3.6263 E_angle = 2.3730 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.4463 -E_coul = 14686.8259 E_long = -19508.2330 Press = 733.8022 -Volume = 10777.5895 -SHAKE stats (type/ave/delta) on step 310000 - 3 1.00006 7.0853e-06 - 4 109.47 0.000697672 ----------------- Step 310000 ----- CPU = 828.4938 (sec) ---------------- -TotEng = -3361.6565 KinEng = 635.5008 Temp = 292.8535 -PotEng = -3997.1573 E_bond = 2.9564 E_angle = 2.8705 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.0965 -E_coul = 14778.2097 E_long = -19510.2904 Press = -834.3397 -Volume = 10810.2828 -SHAKE stats (type/ave/delta) on step 311000 - 3 0.999987 5.32095e-06 - 4 109.47 0.000412924 ----------------- Step 311000 ----- CPU = 831.1555 (sec) ---------------- -TotEng = -3339.4301 KinEng = 658.0488 Temp = 303.2441 -PotEng = -3997.4789 E_bond = 4.2214 E_angle = 2.5212 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.7640 -E_coul = 14725.4099 E_long = -19508.3955 Press = 284.5216 -Volume = 11143.5953 -SHAKE stats (type/ave/delta) on step 312000 - 3 0.999926 7.77844e-06 - 4 109.47 0.00084984 ----------------- Step 312000 ----- CPU = 833.9454 (sec) ---------------- -TotEng = -3343.0964 KinEng = 667.2937 Temp = 307.5044 -PotEng = -4010.3901 E_bond = 4.1509 E_angle = 2.1301 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.6251 -E_coul = 14762.6808 E_long = -19507.9770 Press = -213.2264 -Volume = 10689.5674 -SHAKE stats (type/ave/delta) on step 313000 - 3 1.00001 5.40276e-06 - 4 109.47 0.000368344 ----------------- Step 313000 ----- CPU = 836.7443 (sec) ---------------- -TotEng = -3318.7468 KinEng = 698.4567 Temp = 321.8650 -PotEng = -4017.2035 E_bond = 2.4921 E_angle = 3.7537 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.0660 -E_coul = 14759.6736 E_long = -19510.1889 Press = -526.6918 -Volume = 10789.2112 -SHAKE stats (type/ave/delta) on step 314000 - 3 1.00002 6.64679e-06 - 4 109.47 0.000539172 ----------------- Step 314000 ----- CPU = 839.4203 (sec) ---------------- -TotEng = -3382.1341 KinEng = 669.7937 Temp = 308.6565 -PotEng = -4051.9278 E_bond = 1.5385 E_angle = 2.6117 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.6502 -E_coul = 14634.0283 E_long = -19505.7566 Press = 863.3384 -Volume = 10750.1571 -SHAKE stats (type/ave/delta) on step 315000 - 3 1.00008 1.09383e-05 - 4 109.47 0.000966635 ----------------- Step 315000 ----- CPU = 842.0496 (sec) ---------------- -TotEng = -3350.9245 KinEng = 678.9877 Temp = 312.8933 -PotEng = -4029.9122 E_bond = 2.6097 E_angle = 2.9670 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.4589 -E_coul = 14700.6430 E_long = -19506.5908 Press = -106.3854 -Volume = 10844.4854 -SHAKE stats (type/ave/delta) on step 316000 - 3 1.00003 4.05809e-06 - 4 109.47 0.000403055 ----------------- Step 316000 ----- CPU = 844.8219 (sec) ---------------- -TotEng = -3359.7539 KinEng = 626.5081 Temp = 288.7094 -PotEng = -3986.2620 E_bond = 3.6643 E_angle = 2.9024 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.5213 -E_coul = 14805.8867 E_long = -19508.2367 Press = -782.6030 -Volume = 11066.1043 -SHAKE stats (type/ave/delta) on step 317000 - 3 1.00001 5.67877e-06 - 4 109.47 0.000615465 ----------------- Step 317000 ----- CPU = 847.6921 (sec) ---------------- -TotEng = -3359.1588 KinEng = 658.8543 Temp = 303.6153 -PotEng = -4018.0131 E_bond = 3.2019 E_angle = 3.0991 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.7814 -E_coul = 14741.4469 E_long = -19510.5424 Press = -934.5704 -Volume = 10990.6989 -SHAKE stats (type/ave/delta) on step 318000 - 3 1.00002 1.30514e-05 - 4 109.47 0.0011099 ----------------- Step 318000 ----- CPU = 850.4368 (sec) ---------------- -TotEng = -3361.7350 KinEng = 680.7738 Temp = 313.7163 -PotEng = -4042.5087 E_bond = 2.3460 E_angle = 4.0169 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0519 -E_coul = 14739.2170 E_long = -19509.1405 Press = -565.0819 -Volume = 10775.9965 -SHAKE stats (type/ave/delta) on step 319000 - 3 1.00008 3.71255e-06 - 4 109.47 0.000402693 ----------------- Step 319000 ----- CPU = 853.1773 (sec) ---------------- -TotEng = -3389.3255 KinEng = 638.5259 Temp = 294.2476 -PotEng = -4027.8514 E_bond = 2.7998 E_angle = 2.4210 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.7398 -E_coul = 14690.2018 E_long = -19507.0138 Press = 512.8030 -Volume = 10651.6086 -SHAKE stats (type/ave/delta) on step 320000 - 3 0.999904 1.06579e-05 - 4 109.47 0.000644251 ----------------- Step 320000 ----- CPU = 855.9587 (sec) ---------------- -TotEng = -3403.9778 KinEng = 641.8529 Temp = 295.7807 -PotEng = -4045.8307 E_bond = 2.0625 E_angle = 2.6632 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.4549 -E_coul = 14694.9223 E_long = -19509.9335 Press = -240.6794 -Volume = 10876.4970 -SHAKE stats (type/ave/delta) on step 321000 - 3 0.99991 4.09055e-06 - 4 109.47 0.000374189 ----------------- Step 321000 ----- CPU = 858.7246 (sec) ---------------- -TotEng = -3405.2939 KinEng = 650.8816 Temp = 299.9413 -PotEng = -4056.1755 E_bond = 2.4385 E_angle = 4.8866 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 834.6906 -E_coul = 14609.8283 E_long = -19508.0195 Press = 1481.2119 -Volume = 10730.0470 -SHAKE stats (type/ave/delta) on step 322000 - 3 1.00016 1.15237e-05 - 4 109.47 0.000930952 ----------------- Step 322000 ----- CPU = 861.4575 (sec) ---------------- -TotEng = -3337.9397 KinEng = 667.5385 Temp = 307.6172 -PotEng = -4005.4782 E_bond = 2.7019 E_angle = 2.9546 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8542 -E_coul = 14771.9962 E_long = -19504.9851 Press = -554.7617 -Volume = 10720.1313 -SHAKE stats (type/ave/delta) on step 323000 - 3 1.0001 6.23419e-06 - 4 109.47 0.000490197 ----------------- Step 323000 ----- CPU = 864.1931 (sec) ---------------- -TotEng = -3269.7557 KinEng = 679.8570 Temp = 313.2938 -PotEng = -3949.6126 E_bond = 7.9349 E_angle = 3.1645 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 673.7039 -E_coul = 14871.1457 E_long = -19505.5616 Press = -1348.1720 -Volume = 11112.6027 -SHAKE stats (type/ave/delta) on step 324000 - 3 1.00001 3.19398e-06 - 4 109.47 0.000395745 ----------------- Step 324000 ----- CPU = 866.9467 (sec) ---------------- -TotEng = -3388.8312 KinEng = 647.7590 Temp = 298.5024 -PotEng = -4036.5903 E_bond = 3.6520 E_angle = 3.6790 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.1611 -E_coul = 14754.6034 E_long = -19509.6857 Press = -1803.3598 -Volume = 11008.4171 -SHAKE stats (type/ave/delta) on step 325000 - 3 0.999941 1.02007e-05 - 4 109.47 0.000745462 ----------------- Step 325000 ----- CPU = 869.6912 (sec) ---------------- -TotEng = -3299.6665 KinEng = 679.1827 Temp = 312.9831 -PotEng = -3978.8492 E_bond = 6.5456 E_angle = 5.2399 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5340 -E_coul = 14758.9857 E_long = -19509.1545 Press = 387.5461 -Volume = 10924.5823 -SHAKE stats (type/ave/delta) on step 326000 - 3 0.9999 3.94129e-06 - 4 109.47 0.00044118 ----------------- Step 326000 ----- CPU = 872.4432 (sec) ---------------- -TotEng = -3357.6483 KinEng = 629.7324 Temp = 290.1953 -PotEng = -3987.3807 E_bond = 6.9681 E_angle = 5.8917 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0946 -E_coul = 14749.6154 E_long = -19507.9506 Press = -241.9153 -Volume = 10927.0663 -SHAKE stats (type/ave/delta) on step 327000 - 3 0.999935 8.28482e-06 - 4 109.47 0.00105768 ----------------- Step 327000 ----- CPU = 875.1189 (sec) ---------------- -TotEng = -3348.1790 KinEng = 639.9805 Temp = 294.9179 -PotEng = -3988.1595 E_bond = 4.4568 E_angle = 6.8462 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.2111 -E_coul = 14774.1714 E_long = -19507.8450 Press = 125.9761 -Volume = 10840.5728 -SHAKE stats (type/ave/delta) on step 328000 - 3 1.00008 3.98408e-06 - 4 109.47 0.000337498 ----------------- Step 328000 ----- CPU = 877.7587 (sec) ---------------- -TotEng = -3364.0594 KinEng = 640.2360 Temp = 295.0356 -PotEng = -4004.2954 E_bond = 3.3099 E_angle = 5.8967 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 849.4635 -E_coul = 14643.0622 E_long = -19506.0277 Press = 1405.1414 -Volume = 10982.0003 -SHAKE stats (type/ave/delta) on step 329000 - 3 1.00011 4.28001e-06 - 4 109.47 0.000448652 ----------------- Step 329000 ----- CPU = 880.4801 (sec) ---------------- -TotEng = -3320.9235 KinEng = 666.5850 Temp = 307.1778 -PotEng = -3987.5085 E_bond = 2.8428 E_angle = 5.8774 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.7349 -E_coul = 14715.2333 E_long = -19508.1969 Press = 1071.7641 -Volume = 10932.6299 -SHAKE stats (type/ave/delta) on step 330000 - 3 0.999993 4.04644e-06 - 4 109.47 0.000359595 ----------------- Step 330000 ----- CPU = 883.0857 (sec) ---------------- -TotEng = -3325.6822 KinEng = 663.7300 Temp = 305.8622 -PotEng = -3989.4122 E_bond = 3.8165 E_angle = 3.2834 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.5994 -E_coul = 14761.6453 E_long = -19508.7567 Press = -44.7238 -Volume = 10827.2086 -SHAKE stats (type/ave/delta) on step 331000 - 3 0.999961 6.01981e-06 - 4 109.47 0.000488411 ----------------- Step 331000 ----- CPU = 885.6733 (sec) ---------------- -TotEng = -3416.1516 KinEng = 632.9718 Temp = 291.6881 -PotEng = -4049.1234 E_bond = 4.0868 E_angle = 2.7687 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.0274 -E_coul = 14660.3222 E_long = -19508.3286 Press = 649.5359 -Volume = 10790.5286 -SHAKE stats (type/ave/delta) on step 332000 - 3 1.00007 4.79218e-06 - 4 109.47 0.000396175 ----------------- Step 332000 ----- CPU = 888.2943 (sec) ---------------- -TotEng = -3320.8997 KinEng = 679.8464 Temp = 313.2890 -PotEng = -4000.7461 E_bond = 3.2981 E_angle = 3.6115 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.8840 -E_coul = 14721.2130 E_long = -19507.7526 Press = 637.1645 -Volume = 10847.9906 -SHAKE stats (type/ave/delta) on step 333000 - 3 1.00006 9.51854e-06 - 4 109.47 0.00099203 ----------------- Step 333000 ----- CPU = 890.9578 (sec) ---------------- -TotEng = -3411.3421 KinEng = 621.4027 Temp = 286.3568 -PotEng = -4032.7448 E_bond = 2.3479 E_angle = 2.3294 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.1752 -E_coul = 14675.7968 E_long = -19510.3941 Press = 730.3172 -Volume = 10621.5525 -SHAKE stats (type/ave/delta) on step 334000 - 3 1.00011 3.66429e-06 - 4 109.47 0.000396939 ----------------- Step 334000 ----- CPU = 893.5992 (sec) ---------------- -TotEng = -3385.7368 KinEng = 649.4788 Temp = 299.2949 -PotEng = -4035.2155 E_bond = 4.2433 E_angle = 3.0467 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.7401 -E_coul = 14696.4088 E_long = -19509.6544 Press = 452.0238 -Volume = 10638.1203 -SHAKE stats (type/ave/delta) on step 335000 - 3 0.999936 1.14881e-05 - 4 109.47 0.000909236 ----------------- Step 335000 ----- CPU = 896.3041 (sec) ---------------- -TotEng = -3372.9509 KinEng = 662.0283 Temp = 305.0780 -PotEng = -4034.9792 E_bond = 5.6057 E_angle = 0.5060 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.4344 -E_coul = 14713.5742 E_long = -19508.0996 Press = -293.1398 -Volume = 10704.1634 -SHAKE stats (type/ave/delta) on step 336000 - 3 1.00008 8.83993e-06 - 4 109.47 0.000761891 ----------------- Step 336000 ----- CPU = 898.9979 (sec) ---------------- -TotEng = -3407.2463 KinEng = 628.3234 Temp = 289.5460 -PotEng = -4035.5697 E_bond = 3.3114 E_angle = 3.3953 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.0754 -E_coul = 14645.9093 E_long = -19509.2611 Press = 1638.8070 -Volume = 10688.8182 -SHAKE stats (type/ave/delta) on step 337000 - 3 0.999857 5.61763e-06 - 4 109.47 0.000516199 ----------------- Step 337000 ----- CPU = 901.7073 (sec) ---------------- -TotEng = -3381.7612 KinEng = 636.5634 Temp = 293.3432 -PotEng = -4018.3246 E_bond = 5.5645 E_angle = 0.5470 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.7164 -E_coul = 14727.3619 E_long = -19507.5144 Press = -981.6600 -Volume = 11064.4485 -SHAKE stats (type/ave/delta) on step 338000 - 3 1.00002 5.68756e-06 - 4 109.47 0.000574565 ----------------- Step 338000 ----- CPU = 904.3134 (sec) ---------------- -TotEng = -3271.3133 KinEng = 702.6601 Temp = 323.8021 -PotEng = -3973.9734 E_bond = 2.4440 E_angle = 2.2883 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.1339 -E_coul = 14790.4980 E_long = -19509.3376 Press = -31.2642 -Volume = 11115.0836 -SHAKE stats (type/ave/delta) on step 339000 - 3 1.00005 9.92456e-06 - 4 109.47 0.000959468 ----------------- Step 339000 ----- CPU = 906.8839 (sec) ---------------- -TotEng = -3353.4266 KinEng = 648.7493 Temp = 298.9587 -PotEng = -4002.1760 E_bond = 3.7775 E_angle = 1.2833 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.5532 -E_coul = 14768.4708 E_long = -19509.2607 Press = -260.4422 -Volume = 10791.4917 -SHAKE stats (type/ave/delta) on step 340000 - 3 1.00001 5.52226e-06 - 4 109.47 0.000439426 ----------------- Step 340000 ----- CPU = 909.7388 (sec) ---------------- -TotEng = -3372.1525 KinEng = 645.9250 Temp = 297.6572 -PotEng = -4018.0775 E_bond = 3.8962 E_angle = 1.6099 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.5714 -E_coul = 14715.9596 E_long = -19508.1146 Press = -141.9874 -Volume = 10728.5412 -SHAKE stats (type/ave/delta) on step 341000 - 3 1.00008 8.84752e-06 - 4 109.47 0.000545911 ----------------- Step 341000 ----- CPU = 912.4831 (sec) ---------------- -TotEng = -3375.6846 KinEng = 677.2031 Temp = 312.0709 -PotEng = -4052.8876 E_bond = 4.1689 E_angle = 4.8228 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.4980 -E_coul = 14729.2677 E_long = -19509.6451 Press = -350.9313 -Volume = 10658.1380 -SHAKE stats (type/ave/delta) on step 342000 - 3 1.00007 4.64632e-06 - 4 109.47 0.000390808 ----------------- Step 342000 ----- CPU = 915.2046 (sec) ---------------- -TotEng = -3356.8591 KinEng = 641.1798 Temp = 295.4705 -PotEng = -3998.0389 E_bond = 7.1861 E_angle = 2.2567 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.9919 -E_coul = 14743.8018 E_long = -19508.2754 Press = -525.5620 -Volume = 10857.3307 -SHAKE stats (type/ave/delta) on step 343000 - 3 0.99995 7.27198e-06 - 4 109.47 0.000410441 ----------------- Step 343000 ----- CPU = 917.9506 (sec) ---------------- -TotEng = -3400.0195 KinEng = 659.5889 Temp = 303.9538 -PotEng = -4059.6084 E_bond = 4.7356 E_angle = 1.5227 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.2442 -E_coul = 14637.3662 E_long = -19510.4771 Press = 1194.4250 -Volume = 10741.5848 -SHAKE stats (type/ave/delta) on step 344000 - 3 0.999922 6.64199e-06 - 4 109.47 0.000582964 ----------------- Step 344000 ----- CPU = 920.6479 (sec) ---------------- -TotEng = -3393.8057 KinEng = 631.9592 Temp = 291.2214 -PotEng = -4025.7649 E_bond = 3.5722 E_angle = 2.6215 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.5155 -E_coul = 14727.7143 E_long = -19510.1884 Press = -326.6098 -Volume = 10804.0755 -SHAKE stats (type/ave/delta) on step 345000 - 3 1.0001 8.92063e-06 - 4 109.47 0.000918829 ----------------- Step 345000 ----- CPU = 923.3431 (sec) ---------------- -TotEng = -3363.1792 KinEng = 637.0787 Temp = 293.5806 -PotEng = -4000.2579 E_bond = 2.4739 E_angle = 2.6869 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.3924 -E_coul = 14788.0260 E_long = -19509.8371 Press = -332.4904 -Volume = 10784.7635 -SHAKE stats (type/ave/delta) on step 346000 - 3 0.99992 1.03515e-05 - 4 109.47 0.00117315 ----------------- Step 346000 ----- CPU = 925.9742 (sec) ---------------- -TotEng = -3332.9060 KinEng = 636.8146 Temp = 293.4589 -PotEng = -3969.7205 E_bond = 2.1365 E_angle = 4.2461 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.2026 -E_coul = 14780.5143 E_long = -19504.8200 Press = 354.9273 -Volume = 10724.2128 -SHAKE stats (type/ave/delta) on step 347000 - 3 0.999963 8.86286e-06 - 4 109.47 0.000887348 ----------------- Step 347000 ----- CPU = 928.6854 (sec) ---------------- -TotEng = -3353.6095 KinEng = 670.9164 Temp = 309.1738 -PotEng = -4024.5259 E_bond = 1.4097 E_angle = 1.6504 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.7826 -E_coul = 14784.9586 E_long = -19509.3272 Press = -1536.3705 -Volume = 10872.0939 -SHAKE stats (type/ave/delta) on step 348000 - 3 0.999914 3.13909e-06 - 4 109.47 0.000366339 ----------------- Step 348000 ----- CPU = 931.4127 (sec) ---------------- -TotEng = -3325.5673 KinEng = 656.1243 Temp = 302.3573 -PotEng = -3981.6917 E_bond = 3.5807 E_angle = 3.4609 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 827.0759 -E_coul = 14691.7757 E_long = -19507.5848 Press = 1788.1853 -Volume = 10829.0728 -SHAKE stats (type/ave/delta) on step 349000 - 3 0.999873 4.33986e-06 - 4 109.47 0.000371509 ----------------- Step 349000 ----- CPU = 934.0848 (sec) ---------------- -TotEng = -3371.7371 KinEng = 645.2367 Temp = 297.3400 -PotEng = -4016.9738 E_bond = 4.6269 E_angle = 1.2628 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.3503 -E_coul = 14765.4798 E_long = -19508.6936 Press = -1373.6351 -Volume = 10955.3291 -SHAKE stats (type/ave/delta) on step 350000 - 3 1.00005 3.9218e-06 - 4 109.47 0.000355459 ----------------- Step 350000 ----- CPU = 936.8459 (sec) ---------------- -TotEng = -3411.7163 KinEng = 638.6442 Temp = 294.3020 -PotEng = -4050.3605 E_bond = 3.0194 E_angle = 3.0616 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 817.6439 -E_coul = 14636.3564 E_long = -19510.4418 Press = 1686.5301 -Volume = 10583.7703 -SHAKE stats (type/ave/delta) on step 351000 - 3 0.999966 1.48682e-05 - 4 109.47 0.00131262 ----------------- Step 351000 ----- CPU = 939.7301 (sec) ---------------- -TotEng = -3398.7679 KinEng = 624.6878 Temp = 287.8706 -PotEng = -4023.4557 E_bond = 3.7008 E_angle = 3.3694 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.6633 -E_coul = 14777.9735 E_long = -19507.1627 Press = -1427.4680 -Volume = 10600.5266 -SHAKE stats (type/ave/delta) on step 352000 - 3 0.999991 4.28487e-06 - 4 109.47 0.000418917 ----------------- Step 352000 ----- CPU = 942.5646 (sec) ---------------- -TotEng = -3296.5518 KinEng = 656.4957 Temp = 302.5284 -PotEng = -3953.0474 E_bond = 1.8302 E_angle = 3.2853 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.2887 -E_coul = 14836.6730 E_long = -19509.1247 Press = -237.4108 -Volume = 10810.2356 -SHAKE stats (type/ave/delta) on step 353000 - 3 1.00002 1.17209e-05 - 4 109.47 0.000803242 ----------------- Step 353000 ----- CPU = 945.3427 (sec) ---------------- -TotEng = -3321.0918 KinEng = 680.0644 Temp = 313.3894 -PotEng = -4001.1562 E_bond = 1.9526 E_angle = 5.3604 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.0106 -E_coul = 14768.4702 E_long = -19508.9500 Press = -510.8980 -Volume = 10988.6832 -SHAKE stats (type/ave/delta) on step 354000 - 3 0.999884 5.67135e-06 - 4 109.47 0.000425632 ----------------- Step 354000 ----- CPU = 948.0381 (sec) ---------------- -TotEng = -3355.0175 KinEng = 630.8449 Temp = 290.7080 -PotEng = -3985.8625 E_bond = 1.6470 E_angle = 3.3988 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.5701 -E_coul = 14748.5595 E_long = -19509.0379 Press = 377.7616 -Volume = 10734.1859 -SHAKE stats (type/ave/delta) on step 355000 - 3 0.999999 5.34282e-06 - 4 109.47 0.000562751 ----------------- Step 355000 ----- CPU = 950.7234 (sec) ---------------- -TotEng = -3317.4374 KinEng = 652.5300 Temp = 300.7010 -PotEng = -3969.9674 E_bond = 2.8258 E_angle = 1.7596 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.2948 -E_coul = 14811.5106 E_long = -19510.3582 Press = 51.2831 -Volume = 10798.8908 -SHAKE stats (type/ave/delta) on step 356000 - 3 0.999938 4.98907e-06 - 4 109.47 0.000558918 ----------------- Step 356000 ----- CPU = 953.5015 (sec) ---------------- -TotEng = -3342.1660 KinEng = 667.8263 Temp = 307.7498 -PotEng = -4009.9922 E_bond = 3.2237 E_angle = 3.1460 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.3409 -E_coul = 14735.0544 E_long = -19508.7572 Press = -156.6761 -Volume = 10759.0995 -SHAKE stats (type/ave/delta) on step 357000 - 3 0.999947 5.80794e-06 - 4 109.47 0.000492614 ----------------- Step 357000 ----- CPU = 956.1185 (sec) ---------------- -TotEng = -3336.1253 KinEng = 679.2464 Temp = 313.0125 -PotEng = -4015.3717 E_bond = 2.7304 E_angle = 2.8726 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.9245 -E_coul = 14686.1659 E_long = -19506.0652 Press = 1248.7743 -Volume = 10748.0152 -SHAKE stats (type/ave/delta) on step 358000 - 3 1.0001 5.39221e-06 - 4 109.47 0.000510147 ----------------- Step 358000 ----- CPU = 958.7075 (sec) ---------------- -TotEng = -3342.4674 KinEng = 653.1990 Temp = 301.0092 -PotEng = -3995.6664 E_bond = 2.5409 E_angle = 2.4217 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.2422 -E_coul = 14721.2346 E_long = -19508.1058 Press = 186.7842 -Volume = 10983.3793 -SHAKE stats (type/ave/delta) on step 359000 - 3 1.00008 1.27181e-05 - 4 109.47 0.000987322 ----------------- Step 359000 ----- CPU = 961.2903 (sec) ---------------- -TotEng = -3426.1238 KinEng = 656.0702 Temp = 302.3324 -PotEng = -4082.1940 E_bond = 2.2794 E_angle = 2.3920 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.0620 -E_coul = 14649.3266 E_long = -19508.2541 Press = -530.9133 -Volume = 10998.8793 -SHAKE stats (type/ave/delta) on step 360000 - 3 0.999988 3.81356e-06 - 4 109.47 0.000376475 ----------------- Step 360000 ----- CPU = 963.8880 (sec) ---------------- -TotEng = -3398.1162 KinEng = 647.1717 Temp = 298.2317 -PotEng = -4045.2879 E_bond = 2.5735 E_angle = 1.4093 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.1483 -E_coul = 14706.1676 E_long = -19509.5866 Press = -409.1065 -Volume = 10793.2176 -SHAKE stats (type/ave/delta) on step 361000 - 3 1.00008 4.58055e-06 - 4 109.47 0.000386018 ----------------- Step 361000 ----- CPU = 966.4828 (sec) ---------------- -TotEng = -3402.8848 KinEng = 643.9667 Temp = 296.7548 -PotEng = -4046.8515 E_bond = 2.2338 E_angle = 1.9704 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.6837 -E_coul = 14690.9967 E_long = -19506.7360 Press = -427.4034 -Volume = 10860.6606 -SHAKE stats (type/ave/delta) on step 362000 - 3 1.00001 1.43659e-05 - 4 109.47 0.00092371 ----------------- Step 362000 ----- CPU = 969.1555 (sec) ---------------- -TotEng = -3381.5781 KinEng = 652.4599 Temp = 300.6687 -PotEng = -4034.0380 E_bond = 3.2163 E_angle = 1.7776 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.8149 -E_coul = 14700.4352 E_long = -19508.2820 Press = 214.2195 -Volume = 10940.4065 -SHAKE stats (type/ave/delta) on step 363000 - 3 0.99993 4.78853e-06 - 4 109.47 0.00041515 ----------------- Step 363000 ----- CPU = 971.7272 (sec) ---------------- -TotEng = -3372.9289 KinEng = 641.0154 Temp = 295.3948 -PotEng = -4013.9443 E_bond = 3.1713 E_angle = 2.5021 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.1635 -E_coul = 14732.8334 E_long = -19509.6146 Press = -695.8320 -Volume = 11064.7050 -SHAKE stats (type/ave/delta) on step 364000 - 3 1.00003 3.91033e-06 - 4 109.47 0.000347733 ----------------- Step 364000 ----- CPU = 974.2755 (sec) ---------------- -TotEng = -3400.6908 KinEng = 634.3943 Temp = 292.3436 -PotEng = -4035.0850 E_bond = 3.9063 E_angle = 2.0896 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.9656 -E_coul = 14659.3521 E_long = -19506.3987 Press = 1058.8425 -Volume = 10675.4278 -SHAKE stats (type/ave/delta) on step 365000 - 3 0.99993 4.33267e-06 - 4 109.47 0.000441881 ----------------- Step 365000 ----- CPU = 976.8731 (sec) ---------------- -TotEng = -3363.8297 KinEng = 658.5145 Temp = 303.4588 -PotEng = -4022.3442 E_bond = 3.1649 E_angle = 3.0241 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.9506 -E_coul = 14785.2940 E_long = -19509.7779 Press = -1264.9930 -Volume = 10751.7030 -SHAKE stats (type/ave/delta) on step 366000 - 3 1.00004 5.15012e-06 - 4 109.47 0.000447063 ----------------- Step 366000 ----- CPU = 979.4508 (sec) ---------------- -TotEng = -3369.9205 KinEng = 663.6007 Temp = 305.8026 -PotEng = -4033.5211 E_bond = 3.0022 E_angle = 2.1887 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.7353 -E_coul = 14686.4931 E_long = -19508.9404 Press = 602.1793 -Volume = 10722.9564 -SHAKE stats (type/ave/delta) on step 367000 - 3 1.00002 3.56168e-06 - 4 109.47 0.000376289 ----------------- Step 367000 ----- CPU = 981.9955 (sec) ---------------- -TotEng = -3336.6938 KinEng = 638.3453 Temp = 294.1643 -PotEng = -3975.0391 E_bond = 2.2782 E_angle = 1.9724 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.3689 -E_coul = 14812.0105 E_long = -19507.6691 Press = -541.5133 -Volume = 10908.6669 -SHAKE stats (type/ave/delta) on step 368000 - 3 1 6.72905e-06 - 4 109.47 0.000529374 ----------------- Step 368000 ----- CPU = 984.5601 (sec) ---------------- -TotEng = -3425.1315 KinEng = 624.3774 Temp = 287.7276 -PotEng = -4049.5089 E_bond = 2.9321 E_angle = 4.1465 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.1391 -E_coul = 14650.0106 E_long = -19508.7371 Press = 377.4831 -Volume = 10724.7273 -SHAKE stats (type/ave/delta) on step 369000 - 3 0.999903 1.63622e-05 - 4 109.47 0.00099175 ----------------- Step 369000 ----- CPU = 987.1152 (sec) ---------------- -TotEng = -3339.6852 KinEng = 670.9288 Temp = 309.1796 -PotEng = -4010.6141 E_bond = 3.3482 E_angle = 7.1464 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.7919 -E_coul = 14709.4466 E_long = -19508.3473 Press = 1074.5029 -Volume = 10564.8194 -SHAKE stats (type/ave/delta) on step 370000 - 3 0.999966 1.17792e-05 - 4 109.47 0.000898681 ----------------- Step 370000 ----- CPU = 989.6845 (sec) ---------------- -TotEng = -3414.9837 KinEng = 628.1994 Temp = 289.4889 -PotEng = -4043.1831 E_bond = 4.4487 E_angle = 3.6395 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.6887 -E_coul = 14713.7129 E_long = -19508.6728 Press = -480.1242 -Volume = 10537.2407 -SHAKE stats (type/ave/delta) on step 371000 - 3 0.999993 1.00289e-05 - 4 109.47 0.000685718 ----------------- Step 371000 ----- CPU = 992.2258 (sec) ---------------- -TotEng = -3357.9813 KinEng = 654.6812 Temp = 301.6923 -PotEng = -4012.6625 E_bond = 3.3392 E_angle = 1.2269 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.1871 -E_coul = 14783.0784 E_long = -19510.4940 Press = -1240.2182 -Volume = 11330.7359 -SHAKE stats (type/ave/delta) on step 372000 - 3 1.00008 1.17853e-05 - 4 109.47 0.00103931 ----------------- Step 372000 ----- CPU = 994.8018 (sec) ---------------- -TotEng = -3360.9326 KinEng = 634.2238 Temp = 292.2650 -PotEng = -3995.1564 E_bond = 3.5787 E_angle = 4.7088 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.5912 -E_coul = 14744.2353 E_long = -19509.2705 Press = -529.1350 -Volume = 11099.7512 -SHAKE stats (type/ave/delta) on step 373000 - 3 1.00014 6.36829e-06 - 4 109.47 0.000502619 ----------------- Step 373000 ----- CPU = 997.2988 (sec) ---------------- -TotEng = -3345.2637 KinEng = 647.1036 Temp = 298.2003 -PotEng = -3992.3673 E_bond = 3.5091 E_angle = 5.5843 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.8434 -E_coul = 14771.7476 E_long = -19509.0517 Press = -425.4809 -Volume = 11174.3774 -SHAKE stats (type/ave/delta) on step 374000 - 3 1.00004 3.97349e-06 - 4 109.47 0.000377166 ----------------- Step 374000 ----- CPU = 999.8054 (sec) ---------------- -TotEng = -3364.4575 KinEng = 660.0652 Temp = 304.1734 -PotEng = -4024.5227 E_bond = 4.1576 E_angle = 7.4878 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.9310 -E_coul = 14671.0020 E_long = -19507.1010 Press = 163.9894 -Volume = 11038.0775 -SHAKE stats (type/ave/delta) on step 375000 - 3 1.00006 1.01315e-05 - 4 109.47 0.000974761 ----------------- Step 375000 ----- CPU = 1002.3190 (sec) ---------------- -TotEng = -3455.4955 KinEng = 640.2772 Temp = 295.0546 -PotEng = -4095.7727 E_bond = 5.2670 E_angle = 3.8243 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.0565 -E_coul = 14591.2195 E_long = -19506.1400 Press = 248.9245 -Volume = 10967.8385 -SHAKE stats (type/ave/delta) on step 376000 - 3 1.00009 1.17528e-05 - 4 109.47 0.00093228 ----------------- Step 376000 ----- CPU = 1005.1520 (sec) ---------------- -TotEng = -3358.7714 KinEng = 645.0706 Temp = 297.2635 -PotEng = -4003.8420 E_bond = 2.6458 E_angle = 3.0180 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.9289 -E_coul = 14677.2511 E_long = -19508.6857 Press = 1122.4904 -Volume = 10847.2536 -SHAKE stats (type/ave/delta) on step 377000 - 3 1.00005 4.63164e-06 - 4 109.47 0.000401045 ----------------- Step 377000 ----- CPU = 1007.7199 (sec) ---------------- -TotEng = -3439.2264 KinEng = 609.8747 Temp = 281.0444 -PotEng = -4049.1011 E_bond = 2.6083 E_angle = 3.7870 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.0481 -E_coul = 14652.5336 E_long = -19508.0782 Press = 689.9890 -Volume = 10809.9974 -SHAKE stats (type/ave/delta) on step 378000 - 3 1.00002 1.31771e-05 - 4 109.47 0.0011699 ----------------- Step 378000 ----- CPU = 1010.4010 (sec) ---------------- -TotEng = -3380.0145 KinEng = 636.0353 Temp = 293.0998 -PotEng = -4016.0498 E_bond = 1.2582 E_angle = 2.8706 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.5608 -E_coul = 14752.4082 E_long = -19507.1476 Press = -60.7689 -Volume = 10708.0222 -SHAKE stats (type/ave/delta) on step 379000 - 3 1.00017 6.31047e-06 - 4 109.47 0.000472393 ----------------- Step 379000 ----- CPU = 1013.0116 (sec) ---------------- -TotEng = -3333.2630 KinEng = 657.8296 Temp = 303.1431 -PotEng = -3991.0926 E_bond = 3.1542 E_angle = 1.9467 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.0057 -E_coul = 14738.9579 E_long = -19503.1571 Press = 201.7408 -Volume = 10905.6406 -SHAKE stats (type/ave/delta) on step 380000 - 3 0.999903 7.30182e-06 - 4 109.47 0.000702541 ----------------- Step 380000 ----- CPU = 1015.6922 (sec) ---------------- -TotEng = -3361.6999 KinEng = 647.5361 Temp = 298.3996 -PotEng = -4009.2360 E_bond = 4.7387 E_angle = 1.3069 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.1686 -E_coul = 14796.0698 E_long = -19508.5200 Press = -1337.3107 -Volume = 11139.6134 -SHAKE stats (type/ave/delta) on step 381000 - 3 0.999967 1.25125e-05 - 4 109.47 0.00135691 ----------------- Step 381000 ----- CPU = 1018.3164 (sec) ---------------- -TotEng = -3362.3125 KinEng = 667.0924 Temp = 307.4116 -PotEng = -4029.4049 E_bond = 5.2891 E_angle = 1.4520 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8856 -E_coul = 14718.1251 E_long = -19507.1567 Press = -772.0708 -Volume = 10932.8537 -SHAKE stats (type/ave/delta) on step 382000 - 3 1.0001 4.81942e-06 - 4 109.47 0.000434641 ----------------- Step 382000 ----- CPU = 1020.9307 (sec) ---------------- -TotEng = -3343.9463 KinEng = 653.2256 Temp = 301.0215 -PotEng = -3997.1720 E_bond = 3.5735 E_angle = 1.9766 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.4433 -E_coul = 14803.9295 E_long = -19507.0948 Press = -977.4704 -Volume = 11076.6339 -SHAKE stats (type/ave/delta) on step 383000 - 3 0.999973 1.26343e-05 - 4 109.47 0.00100049 ----------------- Step 383000 ----- CPU = 1023.4857 (sec) ---------------- -TotEng = -3401.0555 KinEng = 649.0942 Temp = 299.1176 -PotEng = -4050.1496 E_bond = 2.4781 E_angle = 2.0438 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.9791 -E_coul = 14700.5937 E_long = -19508.2443 Press = -787.3724 -Volume = 10897.6111 -SHAKE stats (type/ave/delta) on step 384000 - 3 0.999884 9.33708e-06 - 4 109.47 0.000905019 ----------------- Step 384000 ----- CPU = 1026.0819 (sec) ---------------- -TotEng = -3367.5337 KinEng = 623.9762 Temp = 287.5427 -PotEng = -3991.5099 E_bond = 3.0930 E_angle = 1.8104 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.3514 -E_coul = 14784.3886 E_long = -19508.1532 Press = -309.9238 -Volume = 10841.5665 -SHAKE stats (type/ave/delta) on step 385000 - 3 0.999985 5.34481e-06 - 4 109.47 0.000385764 ----------------- Step 385000 ----- CPU = 1028.7090 (sec) ---------------- -TotEng = -3382.7569 KinEng = 632.5447 Temp = 291.4913 -PotEng = -4015.3016 E_bond = 3.3666 E_angle = 2.2313 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6150 -E_coul = 14756.8446 E_long = -19508.3591 Press = -617.9845 -Volume = 10929.9237 -SHAKE stats (type/ave/delta) on step 386000 - 3 1 4.31006e-06 - 4 109.47 0.000450918 ----------------- Step 386000 ----- CPU = 1031.3475 (sec) ---------------- -TotEng = -3375.2104 KinEng = 659.1604 Temp = 303.7564 -PotEng = -4034.3708 E_bond = 4.4082 E_angle = 1.2412 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 812.2614 -E_coul = 14656.7092 E_long = -19508.9909 Press = 614.9655 -Volume = 10813.0809 -SHAKE stats (type/ave/delta) on step 387000 - 3 1.00007 6.14458e-06 - 4 109.47 0.000464096 ----------------- Step 387000 ----- CPU = 1033.9289 (sec) ---------------- -TotEng = -3326.5643 KinEng = 633.3392 Temp = 291.8574 -PotEng = -3959.9035 E_bond = 6.9553 E_angle = 0.9768 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6823 -E_coul = 14824.3252 E_long = -19504.8430 Press = -314.1265 -Volume = 11015.5509 -SHAKE stats (type/ave/delta) on step 388000 - 3 0.999891 3.94502e-06 - 4 109.47 0.000382851 ----------------- Step 388000 ----- CPU = 1036.5430 (sec) ---------------- -TotEng = -3396.9629 KinEng = 652.3130 Temp = 300.6009 -PotEng = -4049.2759 E_bond = 6.0578 E_angle = 1.1247 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.3138 -E_coul = 14680.7096 E_long = -19508.4818 Press = -313.2431 -Volume = 10765.3978 -SHAKE stats (type/ave/delta) on step 389000 - 3 0.999926 6.66045e-06 - 4 109.47 0.00070632 ----------------- Step 389000 ----- CPU = 1039.2137 (sec) ---------------- -TotEng = -3425.8449 KinEng = 625.1065 Temp = 288.0635 -PotEng = -4050.9513 E_bond = 2.8047 E_angle = 2.7248 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.7394 -E_coul = 14700.0467 E_long = -19509.2670 Press = -398.0311 -Volume = 10969.2412 -SHAKE stats (type/ave/delta) on step 390000 - 3 1 6.57124e-06 - 4 109.47 0.000604862 ----------------- Step 390000 ----- CPU = 1041.8695 (sec) ---------------- -TotEng = -3351.5306 KinEng = 638.3264 Temp = 294.1556 -PotEng = -3989.8570 E_bond = 2.8779 E_angle = 1.0679 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.4076 -E_coul = 14793.2575 E_long = -19509.4679 Press = -499.4264 -Volume = 10799.7298 -SHAKE stats (type/ave/delta) on step 391000 - 3 1.00007 7.52044e-06 - 4 109.47 0.000632495 ----------------- Step 391000 ----- CPU = 1044.5508 (sec) ---------------- -TotEng = -3376.6203 KinEng = 643.9184 Temp = 296.7325 -PotEng = -4020.5387 E_bond = 2.4830 E_angle = 3.4217 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6150 -E_coul = 14749.9137 E_long = -19507.9720 Press = -241.6558 -Volume = 10607.3683 -SHAKE stats (type/ave/delta) on step 392000 - 3 0.999915 7.34516e-06 - 4 109.47 0.000670823 ----------------- Step 392000 ----- CPU = 1047.1078 (sec) ---------------- -TotEng = -3380.2955 KinEng = 641.7634 Temp = 295.7395 -PotEng = -4022.0589 E_bond = 2.3746 E_angle = 4.2499 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.2563 -E_coul = 14737.2064 E_long = -19506.1461 Press = -344.2895 -Volume = 10850.7305 -SHAKE stats (type/ave/delta) on step 393000 - 3 0.999995 7.3805e-06 - 4 109.47 0.000546537 ----------------- Step 393000 ----- CPU = 1049.7068 (sec) ---------------- -TotEng = -3352.1645 KinEng = 662.9922 Temp = 305.5222 -PotEng = -4015.1566 E_bond = 4.3748 E_angle = 4.2316 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.3791 -E_coul = 14757.1007 E_long = -19509.2429 Press = -1130.3265 -Volume = 10961.2253 -SHAKE stats (type/ave/delta) on step 394000 - 3 1.00003 6.04508e-06 - 4 109.47 0.000743296 ----------------- Step 394000 ----- CPU = 1052.2435 (sec) ---------------- -TotEng = -3362.7405 KinEng = 657.0347 Temp = 302.7768 -PotEng = -4019.7753 E_bond = 4.5507 E_angle = 2.4826 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 826.2504 -E_coul = 14655.0570 E_long = -19508.1159 Press = 1953.6362 -Volume = 10784.2703 -SHAKE stats (type/ave/delta) on step 395000 - 3 1.0001 1.29545e-05 - 4 109.47 0.000920769 ----------------- Step 395000 ----- CPU = 1054.8426 (sec) ---------------- -TotEng = -3379.9440 KinEng = 629.3073 Temp = 289.9994 -PotEng = -4009.2513 E_bond = 5.6514 E_angle = 2.7459 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.3767 -E_coul = 14698.8740 E_long = -19509.8993 Press = 387.3561 -Volume = 10778.9379 -SHAKE stats (type/ave/delta) on step 396000 - 3 1.00014 1.31186e-05 - 4 109.47 0.00112652 ----------------- Step 396000 ----- CPU = 1057.3951 (sec) ---------------- -TotEng = -3370.5216 KinEng = 648.8490 Temp = 299.0047 -PotEng = -4019.3706 E_bond = 5.1076 E_angle = 1.2824 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.2790 -E_coul = 14706.4839 E_long = -19507.5235 Press = 557.7900 -Volume = 10907.3251 -SHAKE stats (type/ave/delta) on step 397000 - 3 0.999979 3.67711e-06 - 4 109.47 0.000372629 ----------------- Step 397000 ----- CPU = 1059.9597 (sec) ---------------- -TotEng = -3368.0187 KinEng = 642.4440 Temp = 296.0531 -PotEng = -4010.4627 E_bond = 3.9338 E_angle = 2.9538 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8549 -E_coul = 14742.9600 E_long = -19509.1653 Press = -919.9880 -Volume = 11152.4226 -SHAKE stats (type/ave/delta) on step 398000 - 3 1.00005 8.94976e-06 - 4 109.47 0.000813966 ----------------- Step 398000 ----- CPU = 1062.5070 (sec) ---------------- -TotEng = -3395.1645 KinEng = 656.8097 Temp = 302.6731 -PotEng = -4051.9742 E_bond = 3.9114 E_angle = 2.6179 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7432 -E_coul = 14695.8041 E_long = -19512.0509 Press = -420.7161 -Volume = 10998.1658 -SHAKE stats (type/ave/delta) on step 399000 - 3 0.999907 4.23691e-06 - 4 109.47 0.000384345 ----------------- Step 399000 ----- CPU = 1065.1058 (sec) ---------------- -TotEng = -3369.4821 KinEng = 650.9081 Temp = 299.9535 -PotEng = -4020.3901 E_bond = 0.8877 E_angle = 3.0997 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.6137 -E_coul = 14706.5607 E_long = -19509.5519 Press = 274.7643 -Volume = 10866.8627 -SHAKE stats (type/ave/delta) on step 400000 - 3 0.999916 6.39943e-06 - 4 109.47 0.000661806 ----------------- Step 400000 ----- CPU = 1067.6995 (sec) ---------------- -TotEng = -3403.7843 KinEng = 646.1081 Temp = 297.7416 -PotEng = -4049.8924 E_bond = 2.0387 E_angle = 2.6060 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 835.7884 -E_coul = 14617.2510 E_long = -19507.5767 Press = 1035.4016 -Volume = 10826.4961 -SHAKE stats (type/ave/delta) on step 401000 - 3 0.999996 4.00417e-06 - 4 109.47 0.000387707 ----------------- Step 401000 ----- CPU = 1070.5609 (sec) ---------------- -TotEng = -3323.4917 KinEng = 656.8506 Temp = 302.6920 -PotEng = -3980.3424 E_bond = 3.7437 E_angle = 2.2803 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.3544 -E_coul = 14781.9371 E_long = -19507.6579 Press = 482.6033 -Volume = 10730.8481 -SHAKE stats (type/ave/delta) on step 402000 - 3 1.00014 1.03935e-05 - 4 109.47 0.00081088 ----------------- Step 402000 ----- CPU = 1073.3578 (sec) ---------------- -TotEng = -3418.7614 KinEng = 615.8915 Temp = 283.8171 -PotEng = -4034.6529 E_bond = 5.6155 E_angle = 1.2860 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0741 -E_coul = 14724.5393 E_long = -19511.1678 Press = -732.6821 -Volume = 10705.3368 -SHAKE stats (type/ave/delta) on step 403000 - 3 0.999986 4.28106e-06 - 4 109.47 0.000383002 ----------------- Step 403000 ----- CPU = 1076.0713 (sec) ---------------- -TotEng = -3345.6000 KinEng = 673.3722 Temp = 310.3055 -PotEng = -4018.9722 E_bond = 5.2804 E_angle = 2.4108 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.7218 -E_coul = 14785.6657 E_long = -19509.0509 Press = -838.2862 -Volume = 10868.6407 -SHAKE stats (type/ave/delta) on step 404000 - 3 0.999815 8.05549e-06 - 4 109.47 0.000608589 ----------------- Step 404000 ----- CPU = 1078.7750 (sec) ---------------- -TotEng = -3339.8238 KinEng = 633.4131 Temp = 291.8914 -PotEng = -3973.2368 E_bond = 3.6209 E_angle = 2.3842 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.6844 -E_coul = 14778.9903 E_long = -19505.9167 Press = 76.1066 -Volume = 10850.7571 -SHAKE stats (type/ave/delta) on step 405000 - 3 0.999959 1.41893e-05 - 4 109.47 0.000768116 ----------------- Step 405000 ----- CPU = 1081.4676 (sec) ---------------- -TotEng = -3406.9430 KinEng = 634.2492 Temp = 292.2767 -PotEng = -4041.1921 E_bond = 0.6944 E_angle = 2.8051 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.1982 -E_coul = 14715.7598 E_long = -19510.6498 Press = 164.2513 -Volume = 10741.8933 -SHAKE stats (type/ave/delta) on step 406000 - 3 0.999897 5.5785e-06 - 4 109.47 0.000519241 ----------------- Step 406000 ----- CPU = 1084.1737 (sec) ---------------- -TotEng = -3373.0377 KinEng = 625.6883 Temp = 288.3317 -PotEng = -3998.7260 E_bond = 1.8429 E_angle = 2.2547 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.5103 -E_coul = 14768.2323 E_long = -19505.5661 Press = -31.8832 -Volume = 10809.9889 -SHAKE stats (type/ave/delta) on step 407000 - 3 1.00002 7.39445e-06 - 4 109.47 0.000503582 ----------------- Step 407000 ----- CPU = 1086.8821 (sec) ---------------- -TotEng = -3336.8446 KinEng = 636.6240 Temp = 293.3711 -PotEng = -3973.4686 E_bond = 3.6282 E_angle = 4.7649 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6134 -E_coul = 14799.6537 E_long = -19508.1288 Press = -273.0151 -Volume = 10692.9729 -SHAKE stats (type/ave/delta) on step 408000 - 3 1 7.27384e-06 - 4 109.47 0.000688476 ----------------- Step 408000 ----- CPU = 1089.5819 (sec) ---------------- -TotEng = -3365.0627 KinEng = 670.6307 Temp = 309.0422 -PotEng = -4035.6935 E_bond = 4.0841 E_angle = 1.9285 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.0976 -E_coul = 14691.3702 E_long = -19509.1739 Press = 618.5008 -Volume = 10810.9055 -SHAKE stats (type/ave/delta) on step 409000 - 3 1 6.8876e-06 - 4 109.47 0.000542028 ----------------- Step 409000 ----- CPU = 1092.2631 (sec) ---------------- -TotEng = -3343.7052 KinEng = 658.6229 Temp = 303.5087 -PotEng = -4002.3281 E_bond = 6.0626 E_angle = 1.5664 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.6062 -E_coul = 14728.9698 E_long = -19503.5330 Press = -288.9445 -Volume = 10922.3598 -SHAKE stats (type/ave/delta) on step 410000 - 3 0.999966 1.23047e-05 - 4 109.47 0.0007886 ----------------- Step 410000 ----- CPU = 1094.9528 (sec) ---------------- -TotEng = -3336.6004 KinEng = 653.8788 Temp = 301.3225 -PotEng = -3990.4792 E_bond = 5.9459 E_angle = 3.3808 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.3828 -E_coul = 14778.6122 E_long = -19508.8010 Press = 150.5387 -Volume = 10964.3636 -SHAKE stats (type/ave/delta) on step 411000 - 3 1.00006 6.01595e-06 - 4 109.47 0.000590077 ----------------- Step 411000 ----- CPU = 1097.5851 (sec) ---------------- -TotEng = -3371.1007 KinEng = 627.7105 Temp = 289.2635 -PotEng = -3998.8112 E_bond = 4.8880 E_angle = 1.7014 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4590 -E_coul = 14774.2421 E_long = -19506.1017 Press = -683.1218 -Volume = 11010.6491 -SHAKE stats (type/ave/delta) on step 412000 - 3 0.999979 6.07867e-06 - 4 109.47 0.000622495 ----------------- Step 412000 ----- CPU = 1100.2369 (sec) ---------------- -TotEng = -3381.1622 KinEng = 653.1042 Temp = 300.9656 -PotEng = -4034.2664 E_bond = 1.6373 E_angle = 2.8325 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 831.8333 -E_coul = 14635.8730 E_long = -19506.4426 Press = 1737.6069 -Volume = 10601.5614 -SHAKE stats (type/ave/delta) on step 413000 - 3 1.00004 8.45959e-06 - 4 109.47 0.000644317 ----------------- Step 413000 ----- CPU = 1102.9043 (sec) ---------------- -TotEng = -3360.5808 KinEng = 649.8808 Temp = 299.4801 -PotEng = -4010.4616 E_bond = 2.7699 E_angle = 2.6136 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.4187 -E_coul = 14704.3750 E_long = -19508.6388 Press = 691.8739 -Volume = 10892.8597 -SHAKE stats (type/ave/delta) on step 414000 - 3 0.999925 3.63449e-06 - 4 109.47 0.000365408 ----------------- Step 414000 ----- CPU = 1105.6294 (sec) ---------------- -TotEng = -3405.0232 KinEng = 660.3709 Temp = 304.3142 -PotEng = -4065.3940 E_bond = 3.9291 E_angle = 1.9667 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.2458 -E_coul = 14647.7864 E_long = -19510.3220 Press = 389.0091 -Volume = 10609.2427 -SHAKE stats (type/ave/delta) on step 415000 - 3 0.999941 7.63417e-06 - 4 109.47 0.000554232 ----------------- Step 415000 ----- CPU = 1108.2808 (sec) ---------------- -TotEng = -3396.7069 KinEng = 668.1112 Temp = 307.8811 -PotEng = -4064.8181 E_bond = 7.2183 E_angle = 2.0072 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 841.9553 -E_coul = 14593.8319 E_long = -19509.8309 Press = 1824.0080 -Volume = 10835.8399 -SHAKE stats (type/ave/delta) on step 416000 - 3 0.999976 4.50876e-06 - 4 109.47 0.000469739 ----------------- Step 416000 ----- CPU = 1110.8928 (sec) ---------------- -TotEng = -3448.8706 KinEng = 642.1725 Temp = 295.9280 -PotEng = -4091.0430 E_bond = 5.0939 E_angle = 2.8546 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.0407 -E_coul = 14618.6046 E_long = -19510.6368 Press = -264.9218 -Volume = 10744.8983 -SHAKE stats (type/ave/delta) on step 417000 - 3 0.999975 1.24412e-05 - 4 109.47 0.00138588 ----------------- Step 417000 ----- CPU = 1113.5775 (sec) ---------------- -TotEng = -3314.7450 KinEng = 668.2606 Temp = 307.9500 -PotEng = -3983.0056 E_bond = 6.9100 E_angle = 3.1823 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.8534 -E_coul = 14781.1434 E_long = -19510.0945 Press = 200.1881 -Volume = 10656.5984 -SHAKE stats (type/ave/delta) on step 418000 - 3 1.00004 6.27036e-06 - 4 109.47 0.000546045 ----------------- Step 418000 ----- CPU = 1116.2571 (sec) ---------------- -TotEng = -3377.2734 KinEng = 641.8714 Temp = 295.7892 -PotEng = -4019.1448 E_bond = 3.3227 E_angle = 2.9103 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4650 -E_coul = 14717.4999 E_long = -19508.3426 Press = -157.0478 -Volume = 10765.5728 -SHAKE stats (type/ave/delta) on step 419000 - 3 0.999895 7.09675e-06 - 4 109.47 0.000565591 ----------------- Step 419000 ----- CPU = 1118.9649 (sec) ---------------- -TotEng = -3339.4686 KinEng = 639.3233 Temp = 294.6150 -PotEng = -3978.7919 E_bond = 0.6614 E_angle = 2.8328 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.0712 -E_coul = 14795.7064 E_long = -19509.0637 Press = -588.7726 -Volume = 11117.6912 -SHAKE stats (type/ave/delta) on step 420000 - 3 1.00013 6.71606e-06 - 4 109.47 0.000548913 ----------------- Step 420000 ----- CPU = 1121.5850 (sec) ---------------- -TotEng = -3422.0448 KinEng = 625.8521 Temp = 288.4071 -PotEng = -4047.8968 E_bond = 2.3273 E_angle = 3.8454 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 812.9892 -E_coul = 14641.7614 E_long = -19508.8202 Press = 931.4746 -Volume = 10694.9781 -SHAKE stats (type/ave/delta) on step 421000 - 3 0.999881 1.09938e-05 - 4 109.47 0.000972478 ----------------- Step 421000 ----- CPU = 1124.2552 (sec) ---------------- -TotEng = -3380.8967 KinEng = 623.0787 Temp = 287.1291 -PotEng = -4003.9754 E_bond = 4.7239 E_angle = 1.2051 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.8153 -E_coul = 14754.7562 E_long = -19510.4759 Press = -5.8255 -Volume = 10625.9884 -SHAKE stats (type/ave/delta) on step 422000 - 3 0.999992 9.45715e-06 - 4 109.47 0.000615868 ----------------- Step 422000 ----- CPU = 1126.9010 (sec) ---------------- -TotEng = -3386.9283 KinEng = 665.8355 Temp = 306.8324 -PotEng = -4052.7638 E_bond = 4.2914 E_angle = 2.1244 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.3724 -E_coul = 14667.8033 E_long = -19510.3553 Press = 353.4592 -Volume = 11005.7396 -SHAKE stats (type/ave/delta) on step 423000 - 3 0.999934 1.35505e-05 - 4 109.47 0.00144761 ----------------- Step 423000 ----- CPU = 1129.5232 (sec) ---------------- -TotEng = -3353.0504 KinEng = 674.7544 Temp = 310.9425 -PotEng = -4027.8049 E_bond = 4.3811 E_angle = 1.8145 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5339 -E_coul = 14750.1656 E_long = -19508.6999 Press = -1135.9414 -Volume = 10852.8783 -SHAKE stats (type/ave/delta) on step 424000 - 3 1.00006 8.24722e-06 - 4 109.47 0.000909023 ----------------- Step 424000 ----- CPU = 1132.1827 (sec) ---------------- -TotEng = -3276.7281 KinEng = 666.2254 Temp = 307.0121 -PotEng = -3942.9535 E_bond = 3.5978 E_angle = 2.7744 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 826.4777 -E_coul = 14731.4133 E_long = -19507.2167 Press = 2294.8147 -Volume = 10808.3368 -SHAKE stats (type/ave/delta) on step 425000 - 3 0.999871 7.47834e-06 - 4 109.47 0.000634826 ----------------- Step 425000 ----- CPU = 1135.0247 (sec) ---------------- -TotEng = -3403.0387 KinEng = 655.2751 Temp = 301.9659 -PotEng = -4058.3138 E_bond = 5.0274 E_angle = 6.4340 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.9622 -E_coul = 14668.1198 E_long = -19509.8572 Press = -648.6759 -Volume = 10999.0266 -SHAKE stats (type/ave/delta) on step 426000 - 3 1.00005 6.50418e-06 - 4 109.47 0.000694269 ----------------- Step 426000 ----- CPU = 1137.5948 (sec) ---------------- -TotEng = -3376.8880 KinEng = 621.1692 Temp = 286.2492 -PotEng = -3998.0572 E_bond = 2.2200 E_angle = 9.3266 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.4963 -E_coul = 14717.7776 E_long = -19509.8777 Press = 297.2749 -Volume = 11050.1021 -SHAKE stats (type/ave/delta) on step 427000 - 3 0.999975 4.65072e-06 - 4 109.47 0.000482406 ----------------- Step 427000 ----- CPU = 1140.1567 (sec) ---------------- -TotEng = -3345.2241 KinEng = 645.5076 Temp = 297.4649 -PotEng = -3990.7317 E_bond = 3.4049 E_angle = 7.0551 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.2481 -E_coul = 14814.5402 E_long = -19507.9800 Press = -1560.3431 -Volume = 10884.7233 -SHAKE stats (type/ave/delta) on step 428000 - 3 0.999905 9.37712e-06 - 4 109.47 0.000779401 ----------------- Step 428000 ----- CPU = 1142.7467 (sec) ---------------- -TotEng = -3411.2455 KinEng = 617.7244 Temp = 284.6617 -PotEng = -4028.9699 E_bond = 2.4731 E_angle = 5.6243 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.3966 -E_coul = 14660.0621 E_long = -19505.5260 Press = 1037.9296 -Volume = 10769.6168 -SHAKE stats (type/ave/delta) on step 429000 - 3 1.00002 4.35493e-06 - 4 109.47 0.000492998 ----------------- Step 429000 ----- CPU = 1145.3514 (sec) ---------------- -TotEng = -3410.5573 KinEng = 625.7488 Temp = 288.3595 -PotEng = -4036.3060 E_bond = 1.9100 E_angle = 3.3097 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.5838 -E_coul = 14681.4103 E_long = -19509.5198 Press = 233.1315 -Volume = 10787.0948 -SHAKE stats (type/ave/delta) on step 430000 - 3 1.00002 5.03175e-06 - 4 109.47 0.000735329 ----------------- Step 430000 ----- CPU = 1147.9505 (sec) ---------------- -TotEng = -3326.9481 KinEng = 633.2706 Temp = 291.8258 -PotEng = -3960.2187 E_bond = 3.8705 E_angle = 2.2422 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.3334 -E_coul = 14784.0250 E_long = -19507.6898 Press = 453.2099 -Volume = 10973.3286 -SHAKE stats (type/ave/delta) on step 431000 - 3 0.999912 7.73011e-06 - 4 109.47 0.00105067 ----------------- Step 431000 ----- CPU = 1150.5396 (sec) ---------------- -TotEng = -3393.9911 KinEng = 632.9199 Temp = 291.6642 -PotEng = -4026.9110 E_bond = 2.3906 E_angle = 3.9520 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.7485 -E_coul = 14748.7865 E_long = -19509.7885 Press = -720.0966 -Volume = 10832.5341 -SHAKE stats (type/ave/delta) on step 432000 - 3 1.00002 4.75915e-06 - 4 109.47 0.000383625 ----------------- Step 432000 ----- CPU = 1153.1347 (sec) ---------------- -TotEng = -3357.2768 KinEng = 671.2754 Temp = 309.3393 -PotEng = -4028.5522 E_bond = 2.7818 E_angle = 2.7326 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.5011 -E_coul = 14723.4929 E_long = -19510.0605 Press = -664.7615 -Volume = 10913.8428 -SHAKE stats (type/ave/delta) on step 433000 - 3 0.99998 3.96332e-06 - 4 109.47 0.000388129 ----------------- Step 433000 ----- CPU = 1155.7510 (sec) ---------------- -TotEng = -3391.0599 KinEng = 656.6844 Temp = 302.6154 -PotEng = -4047.7442 E_bond = 3.9311 E_angle = 0.8466 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.0696 -E_coul = 14722.7374 E_long = -19509.3289 Press = -316.7703 -Volume = 10788.2239 -SHAKE stats (type/ave/delta) on step 434000 - 3 0.999884 7.52891e-06 - 4 109.47 0.00078857 ----------------- Step 434000 ----- CPU = 1158.4304 (sec) ---------------- -TotEng = -3420.4993 KinEng = 628.6819 Temp = 289.7112 -PotEng = -4049.1812 E_bond = 4.0088 E_angle = 1.8901 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.6287 -E_coul = 14644.6767 E_long = -19506.3854 Press = 513.7593 -Volume = 10717.0801 -SHAKE stats (type/ave/delta) on step 435000 - 3 0.999991 4.37531e-06 - 4 109.47 0.000407868 ----------------- Step 435000 ----- CPU = 1161.0720 (sec) ---------------- -TotEng = -3343.4409 KinEng = 659.2367 Temp = 303.7915 -PotEng = -4002.6775 E_bond = 3.8343 E_angle = 3.9217 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.2942 -E_coul = 14755.8351 E_long = -19507.5628 Press = 135.6822 -Volume = 10800.4641 -SHAKE stats (type/ave/delta) on step 436000 - 3 0.99998 7.41677e-06 - 4 109.47 0.000648575 ----------------- Step 436000 ----- CPU = 1163.7885 (sec) ---------------- -TotEng = -3393.3334 KinEng = 649.5534 Temp = 299.3293 -PotEng = -4042.8868 E_bond = 1.5864 E_angle = 2.8451 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.3725 -E_coul = 14706.0554 E_long = -19506.7462 Press = -595.2038 -Volume = 10909.6782 -SHAKE stats (type/ave/delta) on step 437000 - 3 1.0001 6.21804e-06 - 4 109.47 0.000628335 ----------------- Step 437000 ----- CPU = 1166.4920 (sec) ---------------- -TotEng = -3368.4407 KinEng = 662.9503 Temp = 305.5029 -PotEng = -4031.3910 E_bond = 1.7753 E_angle = 2.7252 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.1198 -E_coul = 14675.0353 E_long = -19510.0466 Press = 671.0490 -Volume = 10902.9476 -SHAKE stats (type/ave/delta) on step 438000 - 3 0.999954 6.23169e-06 - 4 109.47 0.000521608 ----------------- Step 438000 ----- CPU = 1169.1024 (sec) ---------------- -TotEng = -3422.3093 KinEng = 644.5662 Temp = 297.0310 -PotEng = -4066.8755 E_bond = 2.5869 E_angle = 4.2255 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.4869 -E_coul = 14653.4665 E_long = -19508.6413 Press = 48.4313 -Volume = 10833.8235 -SHAKE stats (type/ave/delta) on step 439000 - 3 0.999974 7.71028e-06 - 4 109.47 0.000661128 ----------------- Step 439000 ----- CPU = 1171.6675 (sec) ---------------- -TotEng = -3363.5028 KinEng = 682.7579 Temp = 314.6306 -PotEng = -4046.2606 E_bond = 2.9017 E_angle = 3.4205 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.0175 -E_coul = 14673.3065 E_long = -19507.9068 Press = 574.8279 -Volume = 10609.1844 -SHAKE stats (type/ave/delta) on step 440000 - 3 1.00013 9.14324e-06 - 4 109.47 0.000833595 ----------------- Step 440000 ----- CPU = 1174.2447 (sec) ---------------- -TotEng = -3359.4125 KinEng = 639.6679 Temp = 294.7738 -PotEng = -3999.0804 E_bond = 5.1533 E_angle = 2.8249 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.4968 -E_coul = 14762.1431 E_long = -19508.6985 Press = 167.1605 -Volume = 10795.4944 -SHAKE stats (type/ave/delta) on step 441000 - 3 0.999997 8.82879e-06 - 4 109.47 0.000851426 ----------------- Step 441000 ----- CPU = 1176.8221 (sec) ---------------- -TotEng = -3360.9946 KinEng = 659.8642 Temp = 304.0807 -PotEng = -4020.8588 E_bond = 6.0992 E_angle = 3.3879 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.1537 -E_coul = 14731.3368 E_long = -19508.8365 Press = -394.0623 -Volume = 10670.9398 -SHAKE stats (type/ave/delta) on step 442000 - 3 0.999989 5.52057e-06 - 4 109.47 0.000655603 ----------------- Step 442000 ----- CPU = 1179.4388 (sec) ---------------- -TotEng = -3434.1852 KinEng = 574.3932 Temp = 264.6937 -PotEng = -4008.5783 E_bond = 2.6734 E_angle = 1.7864 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.5327 -E_coul = 14727.2447 E_long = -19506.8156 Press = 99.6604 -Volume = 10929.7644 -SHAKE stats (type/ave/delta) on step 443000 - 3 0.999973 1.07161e-05 - 4 109.47 0.00108951 ----------------- Step 443000 ----- CPU = 1182.0084 (sec) ---------------- -TotEng = -3368.1072 KinEng = 668.3591 Temp = 307.9954 -PotEng = -4036.4663 E_bond = 6.0838 E_angle = 2.5715 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.5207 -E_coul = 14692.1222 E_long = -19508.7645 Press = -175.2031 -Volume = 10687.0499 -SHAKE stats (type/ave/delta) on step 444000 - 3 1.00008 4.09538e-06 - 4 109.47 0.000366983 ----------------- Step 444000 ----- CPU = 1184.6179 (sec) ---------------- -TotEng = -3338.0767 KinEng = 678.4376 Temp = 312.6398 -PotEng = -4016.5143 E_bond = 1.1873 E_angle = 7.3208 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.7713 -E_coul = 14741.9635 E_long = -19508.7572 Press = 236.6935 -Volume = 10669.3919 -SHAKE stats (type/ave/delta) on step 445000 - 3 1.00007 6.04921e-06 - 4 109.47 0.000520803 ----------------- Step 445000 ----- CPU = 1187.1998 (sec) ---------------- -TotEng = -3394.8578 KinEng = 662.7321 Temp = 305.4023 -PotEng = -4057.5899 E_bond = 3.3680 E_angle = 3.5416 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 848.3641 -E_coul = 14595.2394 E_long = -19508.1030 Press = 2394.4325 -Volume = 10483.2852 -SHAKE stats (type/ave/delta) on step 446000 - 3 0.999964 6.17516e-06 - 4 109.47 0.000544415 ----------------- Step 446000 ----- CPU = 1189.7801 (sec) ---------------- -TotEng = -3312.3317 KinEng = 660.8393 Temp = 304.5301 -PotEng = -3973.1710 E_bond = 4.8378 E_angle = 2.9546 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.4027 -E_coul = 14761.8853 E_long = -19509.2514 Press = 597.8576 -Volume = 10713.6115 -SHAKE stats (type/ave/delta) on step 447000 - 3 0.999965 1.22112e-05 - 4 109.47 0.00104691 ----------------- Step 447000 ----- CPU = 1192.3935 (sec) ---------------- -TotEng = -3388.5035 KinEng = 640.6576 Temp = 295.2299 -PotEng = -4029.1611 E_bond = 3.1321 E_angle = 3.2907 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4924 -E_coul = 14719.2733 E_long = -19507.3496 Press = 171.2672 -Volume = 10733.9369 -SHAKE stats (type/ave/delta) on step 448000 - 3 0.999953 3.80922e-06 - 4 109.47 0.0003722 ----------------- Step 448000 ----- CPU = 1195.1411 (sec) ---------------- -TotEng = -3304.5898 KinEng = 677.7807 Temp = 312.3371 -PotEng = -3982.3705 E_bond = 3.5768 E_angle = 4.1741 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.4712 -E_coul = 14711.0846 E_long = -19509.6772 Press = 1202.5032 -Volume = 10769.6499 -SHAKE stats (type/ave/delta) on step 449000 - 3 1.00002 5.68394e-06 - 4 109.47 0.000666657 ----------------- Step 449000 ----- CPU = 1197.7149 (sec) ---------------- -TotEng = -3351.6552 KinEng = 682.8836 Temp = 314.6886 -PotEng = -4034.5388 E_bond = 2.6298 E_angle = 4.0702 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1448 -E_coul = 14707.0164 E_long = -19506.4000 Press = 42.1253 -Volume = 10790.5750 -SHAKE stats (type/ave/delta) on step 450000 - 3 0.999935 5.85216e-06 - 4 109.47 0.00051581 ----------------- Step 450000 ----- CPU = 1200.2714 (sec) ---------------- -TotEng = -3346.5761 KinEng = 635.1815 Temp = 292.7064 -PotEng = -3981.7576 E_bond = 1.5659 E_angle = 2.6394 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.8920 -E_coul = 14797.3445 E_long = -19509.1993 Press = -358.4368 -Volume = 10600.6248 -SHAKE stats (type/ave/delta) on step 451000 - 3 1.00008 8.06285e-06 - 4 109.47 0.000574584 ----------------- Step 451000 ----- CPU = 1202.9237 (sec) ---------------- -TotEng = -3371.7193 KinEng = 607.2258 Temp = 279.8237 -PotEng = -3978.9451 E_bond = 3.4787 E_angle = 1.6069 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.4071 -E_coul = 14842.7263 E_long = -19510.1641 Press = -1566.2612 -Volume = 11063.7919 -SHAKE stats (type/ave/delta) on step 452000 - 3 1.00001 7.45958e-06 - 4 109.47 0.000774978 ----------------- Step 452000 ----- CPU = 1205.4717 (sec) ---------------- -TotEng = -3373.3618 KinEng = 653.2521 Temp = 301.0337 -PotEng = -4026.6138 E_bond = 2.6001 E_angle = 1.9094 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.2191 -E_coul = 14699.1835 E_long = -19508.5259 Press = 721.4512 -Volume = 10738.3271 -SHAKE stats (type/ave/delta) on step 453000 - 3 0.999973 6.99775e-06 - 4 109.47 0.000629462 ----------------- Step 453000 ----- CPU = 1208.1160 (sec) ---------------- -TotEng = -3301.4791 KinEng = 654.2718 Temp = 301.5036 -PotEng = -3955.7509 E_bond = 3.1401 E_angle = 3.2467 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.0930 -E_coul = 14825.5877 E_long = -19506.8184 Press = -594.2126 -Volume = 10778.8821 -SHAKE stats (type/ave/delta) on step 454000 - 3 1.00014 1.67084e-05 - 4 109.47 0.00107924 ----------------- Step 454000 ----- CPU = 1210.7762 (sec) ---------------- -TotEng = -3408.5753 KinEng = 654.5625 Temp = 301.6376 -PotEng = -4063.1378 E_bond = 2.7562 E_angle = 5.3409 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 819.7150 -E_coul = 14617.7776 E_long = -19508.7275 Press = 1137.0277 -Volume = 10667.0502 -SHAKE stats (type/ave/delta) on step 455000 - 3 0.999936 4.26782e-06 - 4 109.47 0.000457221 ----------------- Step 455000 ----- CPU = 1213.3801 (sec) ---------------- -TotEng = -3293.0385 KinEng = 665.4206 Temp = 306.6412 -PotEng = -3958.4591 E_bond = 3.6129 E_angle = 3.6523 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.5341 -E_coul = 14739.1922 E_long = -19509.4507 Press = 1100.1776 -Volume = 10788.7151 -SHAKE stats (type/ave/delta) on step 456000 - 3 1.00001 4.98852e-06 - 4 109.47 0.00042391 ----------------- Step 456000 ----- CPU = 1215.9952 (sec) ---------------- -TotEng = -3316.1566 KinEng = 637.2344 Temp = 293.6524 -PotEng = -3953.3911 E_bond = 6.3166 E_angle = 4.3273 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.3160 -E_coul = 14816.7815 E_long = -19508.1324 Press = -70.4402 -Volume = 10889.4414 -SHAKE stats (type/ave/delta) on step 457000 - 3 0.999923 3.86599e-06 - 4 109.47 0.00049948 ----------------- Step 457000 ----- CPU = 1218.6229 (sec) ---------------- -TotEng = -3405.5259 KinEng = 645.3856 Temp = 297.4086 -PotEng = -4050.9114 E_bond = 1.7684 E_angle = 3.2976 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.5936 -E_coul = 14667.8083 E_long = -19508.3794 Press = -130.1648 -Volume = 10961.9958 -SHAKE stats (type/ave/delta) on step 458000 - 3 0.999902 6.61602e-06 - 4 109.47 0.000549134 ----------------- Step 458000 ----- CPU = 1221.2070 (sec) ---------------- -TotEng = -3375.8525 KinEng = 665.2325 Temp = 306.5545 -PotEng = -4041.0849 E_bond = 2.4819 E_angle = 3.1688 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.5439 -E_coul = 14662.5460 E_long = -19508.8255 Press = 866.9168 -Volume = 10810.3128 -SHAKE stats (type/ave/delta) on step 459000 - 3 0.999898 3.47344e-06 - 4 109.47 0.000380802 ----------------- Step 459000 ----- CPU = 1223.9114 (sec) ---------------- -TotEng = -3323.0937 KinEng = 653.7227 Temp = 301.2506 -PotEng = -3976.8164 E_bond = 1.4090 E_angle = 3.1784 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.0594 -E_coul = 14792.4809 E_long = -19509.9440 Press = -232.2291 -Volume = 10956.6762 -SHAKE stats (type/ave/delta) on step 460000 - 3 1.00007 5.15635e-06 - 4 109.47 0.000526014 ----------------- Step 460000 ----- CPU = 1226.6403 (sec) ---------------- -TotEng = -3441.1445 KinEng = 637.2440 Temp = 293.6568 -PotEng = -4078.3885 E_bond = 1.9041 E_angle = 2.5151 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.9642 -E_coul = 14727.6463 E_long = -19511.4183 Press = -1602.7216 -Volume = 10828.4637 -SHAKE stats (type/ave/delta) on step 461000 - 3 1.00005 4.30551e-06 - 4 109.47 0.000413101 ----------------- Step 461000 ----- CPU = 1229.2712 (sec) ---------------- -TotEng = -3377.6080 KinEng = 670.7022 Temp = 309.0751 -PotEng = -4048.3102 E_bond = 1.5519 E_angle = 1.9076 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.4763 -E_coul = 14708.1500 E_long = -19510.3960 Press = -231.2043 -Volume = 10796.0863 -SHAKE stats (type/ave/delta) on step 462000 - 3 0.999977 4.07785e-06 - 4 109.47 0.000356003 ----------------- Step 462000 ----- CPU = 1231.9225 (sec) ---------------- -TotEng = -3405.6619 KinEng = 636.0295 Temp = 293.0971 -PotEng = -4041.6914 E_bond = 3.4520 E_angle = 1.6076 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.8680 -E_coul = 14698.3965 E_long = -19510.0155 Press = -169.2663 -Volume = 10838.2577 -SHAKE stats (type/ave/delta) on step 463000 - 3 1.00001 5.05062e-06 - 4 109.47 0.000457461 ----------------- Step 463000 ----- CPU = 1234.6110 (sec) ---------------- -TotEng = -3345.1223 KinEng = 642.3461 Temp = 296.0080 -PotEng = -3987.4683 E_bond = 3.3908 E_angle = 1.6600 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.6612 -E_coul = 14761.7772 E_long = -19509.9575 Press = 399.8080 -Volume = 10885.3309 -SHAKE stats (type/ave/delta) on step 464000 - 3 1.00007 7.07098e-06 - 4 109.47 0.000527199 ----------------- Step 464000 ----- CPU = 1237.3605 (sec) ---------------- -TotEng = -3395.2427 KinEng = 655.3319 Temp = 301.9921 -PotEng = -4050.5745 E_bond = 3.1777 E_angle = 2.4573 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.0566 -E_coul = 14755.3218 E_long = -19509.5880 Press = -1439.6288 -Volume = 10750.3896 -SHAKE stats (type/ave/delta) on step 465000 - 3 0.99989 7.7299e-06 - 4 109.47 0.000551913 ----------------- Step 465000 ----- CPU = 1240.0942 (sec) ---------------- -TotEng = -3361.7230 KinEng = 637.4354 Temp = 293.7450 -PotEng = -3999.1584 E_bond = 2.1525 E_angle = 3.0461 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.4091 -E_coul = 14738.3947 E_long = -19509.1609 Press = 625.9782 -Volume = 10869.4590 -SHAKE stats (type/ave/delta) on step 466000 - 3 0.999859 8.85421e-06 - 4 109.47 0.000770175 ----------------- Step 466000 ----- CPU = 1242.8535 (sec) ---------------- -TotEng = -3343.1618 KinEng = 639.2639 Temp = 294.5876 -PotEng = -3982.4257 E_bond = 1.5617 E_angle = 3.2148 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.0329 -E_coul = 14797.9986 E_long = -19507.2337 Press = -349.7352 -Volume = 10828.7585 -SHAKE stats (type/ave/delta) on step 467000 - 3 1.00008 6.46263e-06 - 4 109.47 0.00043607 ----------------- Step 467000 ----- CPU = 1245.6493 (sec) ---------------- -TotEng = -3375.8638 KinEng = 652.6650 Temp = 300.7632 -PotEng = -4028.5288 E_bond = 0.3766 E_angle = 1.8910 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9260 -E_coul = 14725.2516 E_long = -19506.9740 Press = -253.0559 -Volume = 10764.7019 -SHAKE stats (type/ave/delta) on step 468000 - 3 1 9.17525e-06 - 4 109.47 0.000845667 ----------------- Step 468000 ----- CPU = 1248.4256 (sec) ---------------- -TotEng = -3413.8814 KinEng = 629.6704 Temp = 290.1667 -PotEng = -4043.5518 E_bond = 1.4342 E_angle = 2.0823 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.1127 -E_coul = 14675.4006 E_long = -19508.5816 Press = 1026.1219 -Volume = 10450.3821 -SHAKE stats (type/ave/delta) on step 469000 - 3 1.00006 3.73449e-06 - 4 109.47 0.000378441 ----------------- Step 469000 ----- CPU = 1251.1095 (sec) ---------------- -TotEng = -3346.4561 KinEng = 640.2900 Temp = 295.0605 -PotEng = -3986.7461 E_bond = 4.3528 E_angle = 1.8256 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.7005 -E_coul = 14781.1597 E_long = -19506.7846 Press = -612.8162 -Volume = 11040.0613 -SHAKE stats (type/ave/delta) on step 470000 - 3 0.999989 4.26893e-06 - 4 109.47 0.000414748 ----------------- Step 470000 ----- CPU = 1253.8316 (sec) ---------------- -TotEng = -3378.4802 KinEng = 653.2857 Temp = 301.0492 -PotEng = -4031.7659 E_bond = 3.8725 E_angle = 1.5066 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 823.5041 -E_coul = 14650.3097 E_long = -19510.9588 Press = 897.3254 -Volume = 10957.0386 -SHAKE stats (type/ave/delta) on step 471000 - 3 0.999911 6.9755e-06 - 4 109.47 0.000591737 ----------------- Step 471000 ----- CPU = 1256.4898 (sec) ---------------- -TotEng = -3402.7807 KinEng = 653.3571 Temp = 301.0821 -PotEng = -4056.1379 E_bond = 1.4107 E_angle = 0.8075 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.4075 -E_coul = 14642.0341 E_long = -19508.7977 Press = 658.1447 -Volume = 10855.1806 -SHAKE stats (type/ave/delta) on step 472000 - 3 1.00001 5.81707e-06 - 4 109.47 0.000669359 ----------------- Step 472000 ----- CPU = 1259.1207 (sec) ---------------- -TotEng = -3319.7128 KinEng = 677.2642 Temp = 312.0990 -PotEng = -3996.9770 E_bond = 1.0323 E_angle = 2.0982 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.7345 -E_coul = 14740.8888 E_long = -19505.7308 Press = 698.8644 -Volume = 10618.8627 -SHAKE stats (type/ave/delta) on step 473000 - 3 1.00005 5.18578e-06 - 4 109.47 0.000453936 ----------------- Step 473000 ----- CPU = 1261.7641 (sec) ---------------- -TotEng = -3358.7790 KinEng = 642.0126 Temp = 295.8543 -PotEng = -4000.7916 E_bond = 1.4373 E_angle = 3.4966 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.2975 -E_coul = 14735.2823 E_long = -19508.3053 Press = 534.1771 -Volume = 10799.8891 -SHAKE stats (type/ave/delta) on step 474000 - 3 1.00003 9.56361e-06 - 4 109.47 0.00125346 ----------------- Step 474000 ----- CPU = 1264.4318 (sec) ---------------- -TotEng = -3363.8778 KinEng = 671.8790 Temp = 309.6174 -PotEng = -4035.7567 E_bond = 1.5562 E_angle = 2.5741 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.3196 -E_coul = 14705.5824 E_long = -19508.7890 Press = -144.3206 -Volume = 10836.9786 -SHAKE stats (type/ave/delta) on step 475000 - 3 0.999985 4.23518e-06 - 4 109.47 0.000368506 ----------------- Step 475000 ----- CPU = 1267.0352 (sec) ---------------- -TotEng = -3345.0395 KinEng = 651.2919 Temp = 300.1304 -PotEng = -3996.3314 E_bond = 2.4562 E_angle = 4.0054 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.9947 -E_coul = 14735.4128 E_long = -19508.2005 Press = 950.5637 -Volume = 10623.8600 -SHAKE stats (type/ave/delta) on step 476000 - 3 1.00002 4.04419e-06 - 4 109.47 0.000335699 ----------------- Step 476000 ----- CPU = 1269.6706 (sec) ---------------- -TotEng = -3373.4541 KinEng = 645.9834 Temp = 297.6841 -PotEng = -4019.4376 E_bond = 3.1156 E_angle = 2.5901 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.8696 -E_coul = 14789.0299 E_long = -19509.0428 Press = -1741.7621 -Volume = 10898.3640 -SHAKE stats (type/ave/delta) on step 477000 - 3 1.00001 8.66836e-06 - 4 109.47 0.000693413 ----------------- Step 477000 ----- CPU = 1272.2988 (sec) ---------------- -TotEng = -3343.3770 KinEng = 648.2510 Temp = 298.7291 -PotEng = -3991.6280 E_bond = 1.8311 E_angle = 1.8599 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.7114 -E_coul = 14726.2757 E_long = -19509.3062 Press = 937.7238 -Volume = 10900.2369 -SHAKE stats (type/ave/delta) on step 478000 - 3 1.00001 4.67618e-06 - 4 109.47 0.000402284 ----------------- Step 478000 ----- CPU = 1274.8823 (sec) ---------------- -TotEng = -3334.7658 KinEng = 671.7268 Temp = 309.5473 -PotEng = -4006.4926 E_bond = 2.5605 E_angle = 1.7679 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.8371 -E_coul = 14736.6015 E_long = -19506.2595 Press = -44.3750 -Volume = 10966.9545 -SHAKE stats (type/ave/delta) on step 479000 - 3 1.00013 3.75561e-06 - 4 109.47 0.000441039 ----------------- Step 479000 ----- CPU = 1277.4761 (sec) ---------------- -TotEng = -3392.2118 KinEng = 623.8695 Temp = 287.4935 -PotEng = -4016.0814 E_bond = 0.9297 E_angle = 1.7741 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.9941 -E_coul = 14692.4034 E_long = -19509.1827 Press = 540.4259 -Volume = 10946.0355 -SHAKE stats (type/ave/delta) on step 480000 - 3 1.00007 5.52814e-06 - 4 109.47 0.000755403 ----------------- Step 480000 ----- CPU = 1280.1032 (sec) ---------------- -TotEng = -3414.9482 KinEng = 647.7608 Temp = 298.5032 -PotEng = -4062.7090 E_bond = 2.3673 E_angle = 1.5515 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 833.2564 -E_coul = 14607.4948 E_long = -19507.3791 Press = 1255.8861 -Volume = 10820.9128 -SHAKE stats (type/ave/delta) on step 481000 - 3 0.999867 5.46806e-06 - 4 109.47 0.000422976 ----------------- Step 481000 ----- CPU = 1282.7563 (sec) ---------------- -TotEng = -3375.6133 KinEng = 687.3551 Temp = 316.7492 -PotEng = -4062.9684 E_bond = 2.1354 E_angle = 1.1559 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 814.7229 -E_coul = 14629.4075 E_long = -19510.3901 Press = 889.4200 -Volume = 10664.4427 -SHAKE stats (type/ave/delta) on step 482000 - 3 0.999982 5.21906e-06 - 4 109.47 0.000508526 ----------------- Step 482000 ----- CPU = 1285.6318 (sec) ---------------- -TotEng = -3374.8312 KinEng = 637.8635 Temp = 293.9423 -PotEng = -4012.6947 E_bond = 3.4564 E_angle = 1.6432 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.7373 -E_coul = 14759.1519 E_long = -19508.6835 Press = -179.2096 -Volume = 10823.3301 -SHAKE stats (type/ave/delta) on step 483000 - 3 0.999923 5.98223e-06 - 4 109.47 0.000502979 ----------------- Step 483000 ----- CPU = 1288.3279 (sec) ---------------- -TotEng = -3380.3941 KinEng = 621.7193 Temp = 286.5027 -PotEng = -4002.1134 E_bond = 1.9057 E_angle = 3.2504 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1763 -E_coul = 14728.7493 E_long = -19507.1952 Press = 372.0558 -Volume = 10759.0054 -SHAKE stats (type/ave/delta) on step 484000 - 3 1.00007 3.58513e-06 - 4 109.47 0.000345505 ----------------- Step 484000 ----- CPU = 1291.0003 (sec) ---------------- -TotEng = -3295.2411 KinEng = 662.0469 Temp = 305.0865 -PotEng = -3957.2880 E_bond = 1.2205 E_angle = 4.9766 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.3684 -E_coul = 14791.9767 E_long = -19506.8302 Press = 826.9538 -Volume = 10740.3922 -SHAKE stats (type/ave/delta) on step 485000 - 3 0.999962 3.93799e-06 - 4 109.47 0.000487322 ----------------- Step 485000 ----- CPU = 1293.6302 (sec) ---------------- -TotEng = -3311.1239 KinEng = 644.6355 Temp = 297.0630 -PotEng = -3955.7595 E_bond = 2.1816 E_angle = 1.8650 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1050 -E_coul = 14798.0323 E_long = -19506.9433 Press = 583.2343 -Volume = 10762.3942 -SHAKE stats (type/ave/delta) on step 486000 - 3 1.00014 7.45253e-06 - 4 109.47 0.00072937 ----------------- Step 486000 ----- CPU = 1296.2150 (sec) ---------------- -TotEng = -3367.0381 KinEng = 647.7141 Temp = 298.4817 -PotEng = -4014.7522 E_bond = 1.6801 E_angle = 1.2327 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.4425 -E_coul = 14739.6642 E_long = -19510.7717 Press = 69.4931 -Volume = 10727.2254 -SHAKE stats (type/ave/delta) on step 487000 - 3 1.00006 6.46858e-06 - 4 109.47 0.000494385 ----------------- Step 487000 ----- CPU = 1298.8490 (sec) ---------------- -TotEng = -3388.2873 KinEng = 654.7893 Temp = 301.7421 -PotEng = -4043.0766 E_bond = 2.3919 E_angle = 4.2372 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.1671 -E_coul = 14704.7256 E_long = -19507.5984 Press = 196.6235 -Volume = 10697.8102 -SHAKE stats (type/ave/delta) on step 488000 - 3 1.00006 5.43162e-06 - 4 109.47 0.00038311 ----------------- Step 488000 ----- CPU = 1301.4873 (sec) ---------------- -TotEng = -3359.8061 KinEng = 659.6721 Temp = 303.9922 -PotEng = -4019.4782 E_bond = 3.1919 E_angle = 2.4161 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.0547 -E_coul = 14752.7890 E_long = -19506.9298 Press = -1324.3408 -Volume = 11219.4587 -SHAKE stats (type/ave/delta) on step 489000 - 3 1.00008 9.20158e-06 - 4 109.47 0.000879242 ----------------- Step 489000 ----- CPU = 1304.1340 (sec) ---------------- -TotEng = -3381.0865 KinEng = 632.4413 Temp = 291.4436 -PotEng = -4013.5278 E_bond = 2.2370 E_angle = 4.1291 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 813.7543 -E_coul = 14675.3019 E_long = -19508.9503 Press = 1509.8333 -Volume = 10725.6752 -SHAKE stats (type/ave/delta) on step 490000 - 3 1.00005 5.10425e-06 - 4 109.47 0.000437634 ----------------- Step 490000 ----- CPU = 1306.8573 (sec) ---------------- -TotEng = -3370.3938 KinEng = 643.4971 Temp = 296.5384 -PotEng = -4013.8909 E_bond = 2.3699 E_angle = 2.9338 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.6265 -E_coul = 14710.2682 E_long = -19508.0892 Press = 482.5451 -Volume = 10702.8257 -SHAKE stats (type/ave/delta) on step 491000 - 3 0.99997 4.30135e-06 - 4 109.47 0.00037697 ----------------- Step 491000 ----- CPU = 1309.5016 (sec) ---------------- -TotEng = -3372.0519 KinEng = 677.0602 Temp = 312.0050 -PotEng = -4049.1121 E_bond = 1.5503 E_angle = 3.4376 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.9129 -E_coul = 14647.9931 E_long = -19509.0061 Press = 1069.5367 -Volume = 10793.8765 -SHAKE stats (type/ave/delta) on step 492000 - 3 1.00011 5.57952e-06 - 4 109.47 0.000608385 ----------------- Step 492000 ----- CPU = 1312.2672 (sec) ---------------- -TotEng = -3365.8665 KinEng = 661.9837 Temp = 305.0574 -PotEng = -4027.8502 E_bond = 1.7709 E_angle = 2.1074 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.0700 -E_coul = 14716.2718 E_long = -19510.0702 Press = 181.7627 -Volume = 10887.7964 -SHAKE stats (type/ave/delta) on step 493000 - 3 1.00007 4.61082e-06 - 4 109.47 0.000415076 ----------------- Step 493000 ----- CPU = 1315.1978 (sec) ---------------- -TotEng = -3356.6379 KinEng = 655.3085 Temp = 301.9813 -PotEng = -4011.9464 E_bond = 1.7004 E_angle = 3.5120 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.5807 -E_coul = 14742.0308 E_long = -19508.7703 Press = 24.8731 -Volume = 10554.9920 -SHAKE stats (type/ave/delta) on step 494000 - 3 0.999963 4.90845e-06 - 4 109.47 0.000538861 ----------------- Step 494000 ----- CPU = 1317.9261 (sec) ---------------- -TotEng = -3296.2267 KinEng = 676.5411 Temp = 311.7658 -PotEng = -3972.7678 E_bond = 3.9098 E_angle = 4.2806 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.2417 -E_coul = 14755.9160 E_long = -19507.1159 Press = 389.6731 -Volume = 11061.0903 -SHAKE stats (type/ave/delta) on step 495000 - 3 0.999997 7.30312e-06 - 4 109.47 0.000779665 ----------------- Step 495000 ----- CPU = 1320.5873 (sec) ---------------- -TotEng = -3315.5962 KinEng = 681.4130 Temp = 314.0109 -PotEng = -3997.0092 E_bond = 2.6008 E_angle = 3.5767 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.0021 -E_coul = 14736.0284 E_long = -19508.2172 Press = 227.8413 -Volume = 10745.4395 -SHAKE stats (type/ave/delta) on step 496000 - 3 0.999985 8.30712e-06 - 4 109.47 0.00103333 ----------------- Step 496000 ----- CPU = 1323.2803 (sec) ---------------- -TotEng = -3364.4190 KinEng = 613.7506 Temp = 282.8305 -PotEng = -3978.1695 E_bond = 2.2102 E_angle = 3.9427 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.1605 -E_coul = 14756.2192 E_long = -19508.7022 Press = 708.3676 -Volume = 10914.2568 -SHAKE stats (type/ave/delta) on step 497000 - 3 0.999968 9.24329e-06 - 4 109.47 0.000642667 ----------------- Step 497000 ----- CPU = 1325.9359 (sec) ---------------- -TotEng = -3386.9680 KinEng = 665.2350 Temp = 306.5557 -PotEng = -4052.2030 E_bond = 4.6416 E_angle = 2.8739 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.8871 -E_coul = 14704.7967 E_long = -19507.4023 Press = -586.9761 -Volume = 10739.9465 -SHAKE stats (type/ave/delta) on step 498000 - 3 0.999904 4.29072e-06 - 4 109.47 0.00040301 ----------------- Step 498000 ----- CPU = 1328.6273 (sec) ---------------- -TotEng = -3423.3438 KinEng = 642.8458 Temp = 296.2382 -PotEng = -4066.1896 E_bond = 2.4942 E_angle = 3.3720 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.7712 -E_coul = 14640.0844 E_long = -19509.9114 Press = 673.5165 -Volume = 10739.5149 -SHAKE stats (type/ave/delta) on step 499000 - 3 0.999967 4.22152e-06 - 4 109.47 0.00037146 ----------------- Step 499000 ----- CPU = 1331.3241 (sec) ---------------- -TotEng = -3354.0124 KinEng = 686.7781 Temp = 316.4833 -PotEng = -4040.7905 E_bond = 2.5613 E_angle = 1.6782 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.7890 -E_coul = 14684.7244 E_long = -19507.5434 Press = 282.6207 -Volume = 10950.2103 -SHAKE stats (type/ave/delta) on step 500000 - 3 1.00001 5.86271e-06 - 4 109.47 0.000449757 ----------------- Step 500000 ----- CPU = 1333.9975 (sec) ---------------- -TotEng = -3352.3431 KinEng = 641.7304 Temp = 295.7243 -PotEng = -3994.0736 E_bond = 3.3371 E_angle = 3.3992 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9602 -E_coul = 14759.8313 E_long = -19506.6014 Press = -330.4834 -Volume = 10796.7099 -Loop time of 1334 on 8 procs for 500000 steps with 1089 atoms +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/coul/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +SHAKE stats (type/ave/delta/count) on step 0 + 3 1.00005 3.69605e-06 1080 + 4 109.470 0.000377611 360 +Per MPI rank memory allocation (min/avg/max) = 17.77 | 17.78 | 17.78 Mbytes +Step CPU TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Volume Density + 0 0 -3423.5377 625.7323 -4049.27 813.19759 17489.337 -22359.387 288.35195 636.94131 10934.774 0.99883975 + 1000 3.513911 -3380.4754 643.31924 -4023.7947 771.94176 17558.304 -22359.441 296.45642 116.12487 10795.602 1.0117163 + 2000 7.1830449 -3391.0156 633.79814 -4024.8137 790.08928 17531.489 -22354.003 292.06888 379.70895 10747.523 1.0162423 + 3000 10.859024 -3360.4043 654.00792 -4014.4122 790.85986 17548.977 -22362.369 301.38201 1157.8404 10733.857 1.0175361 + 4000 14.494476 -3400.3099 622.22551 -4022.5355 735.17593 17594.379 -22360.472 286.73594 -776.94982 10908.105 1.0012818 + 5000 18.096031 -3290.679 682.52962 -3973.2086 809.7947 17567.425 -22357.776 314.52547 1318.7063 11058.32 0.98768047 + 6000 21.937115 -3371.4598 623.80919 -3995.269 768.25638 17594.496 -22361.787 287.46574 103.36628 10971.656 0.99548207 + 7000 25.636374 -3359.9788 633.6922 -3993.671 772.04452 17583.724 -22356.302 292.02006 355.97842 10781.895 1.0130025 + 8000 29.01047 -3350.9355 631.25037 -3982.1859 683.21758 17687.404 -22358.949 290.8948 -1618.1877 11204.809 0.97476779 + 9000 32.605721 -3331.2884 672.76521 -4004.0536 765.80635 17580.613 -22359.623 310.02581 -46.284718 10895.431 1.0024465 +SHAKE stats (type/ave/delta/count) on step 10000 + 3 1.00004 6.39550e-06 1080 + 4 109.470 0.000460642 360 + 10000 36.227188 -3344.3585 639.56673 -3983.9252 752.35437 17615.501 -22355.951 294.72718 363.40365 10805.244 1.0108136 + 11000 39.833277 -3324.378 632.82665 -3957.2046 723.81479 17670.002 -22355.526 291.62119 -56.669391 10734.154 1.0175079 + 12000 43.563104 -3280.6502 653.92815 -3934.5784 685.5019 17732.891 -22358.636 301.34525 -1081.0791 11006.766 0.99230661 + 13000 47.327767 -3397.6344 652.42056 -4050.055 751.26838 17558.782 -22362.376 300.65052 -779.10042 11027.814 0.99041269 + 14000 51.01789 -3376.9473 674.64057 -4051.5879 759.59137 17543.484 -22358.415 310.89001 -346.61244 10863.764 1.0053685 + 15000 54.163031 -3369.2134 665.75741 -4034.9708 715.43943 17603.897 -22361.833 306.79645 -822.85459 10755.972 1.015444 + 16000 57.785802 -3336.9153 644.77198 -3981.6873 739.73825 17631.459 -22358.195 297.12588 -362.30083 10822.849 1.0091693 + 17000 61.463274 -3378.8408 655.67431 -4034.5151 752.38237 17567.302 -22357.991 302.14992 271.20881 10718.988 1.0189475 + 18000 65.234741 -3354.704 641.72419 -3996.4282 740.87965 17616.163 -22357.763 295.72138 -137.98312 10627.262 1.0277424 + 19000 69.000553 -3363.2439 633.7172 -3996.9611 746.50828 17609.103 -22359.988 292.03158 223.5212 10663.068 1.0242912 +SHAKE stats (type/ave/delta/count) on step 20000 + 3 1.00004 4.70591e-06 1080 + 4 109.470 0.000441922 360 + 20000 72.735197 -3332.9381 644.0566 -3976.9947 813.72664 17562.179 -22357.818 296.79621 1308.9212 10789.602 1.012279 + 21000 75.211063 -3395.1739 634.44855 -4029.6224 740.48992 17585.539 -22359.474 292.3686 -277.68037 10706.013 1.0201825 + 22000 78.82624 -3359.9835 664.04937 -4024.0328 713.77738 17618.933 -22360.917 306.00934 -1005.9887 11101.649 0.9838256 + 23000 82.378628 -3396.8416 637.07877 -4033.9203 838.95867 17484.621 -22362.218 293.58066 1593.6096 10684.715 1.022216 + 24000 85.483053 -3390.9258 648.59928 -4039.5251 740.54948 17575.771 -22360.293 298.88959 -211.65881 10715.306 1.0192977 + 25000 88.926354 -3357.9154 647.17004 -4005.0855 704.73289 17647.198 -22359.829 298.23096 -1169.2497 10960.343 0.99650961 + 26000 91.904876 -3312.6334 644.45987 -3957.0932 773.75889 17621.073 -22358.003 296.98205 1166.2944 10838.08 1.0077511 + 27000 95.383756 -3388.3535 644.92743 -4033.2809 728.45088 17592.051 -22359.314 297.19751 -589.67538 10845.014 1.0071068 + 28000 98.352068 -3358.3554 654.89997 -4013.2554 685.08003 17656.416 -22360.29 301.79309 -2176.3611 11289.884 0.9674224 + 29000 101.43154 -3348.0265 658.46903 -4006.4955 746.53256 17599.266 -22355.911 303.43779 -224.97284 10957.914 0.9967305 +SHAKE stats (type/ave/delta/count) on step 30000 + 3 0.999971 4.28691e-06 1080 + 4 109.470 0.000371223 360 + 30000 104.97145 -3401.315 642.28559 -4043.6006 786.6414 17522.835 -22356.677 295.98009 562.78359 10698.462 1.0209025 + 31000 107.22622 -3343.1835 661.06529 -4004.2488 734.98324 17614.89 -22358.962 304.63421 -350.60632 10901.502 1.0018882 + 32000 110.48585 -3440.4303 600.15158 -4040.5819 796.73107 17518.01 -22359.944 276.56376 511.42724 10716.5 1.0191842 + 33000 114.30937 -3308.4292 684.67886 -3993.1081 750.11673 17612.452 -22359.702 315.51589 -99.288365 10828.357 1.0086559 + 34000 117.75535 -3371.2719 655.12926 -4026.4012 783.63624 17547.176 -22360.932 301.89875 462.39948 10868.759 1.0049065 + 35000 121.16275 -3365.9978 649.19482 -4015.1927 743.62098 17597.168 -22361.048 299.16402 -352.2691 10831.046 1.0084055 + 36000 124.93388 -3380.6624 658.22415 -4038.8865 744.71058 17566.311 -22356.411 303.32495 119.583 10576.71 1.0326545 + 37000 128.64397 -3440.0712 638.08256 -4078.1538 743.37899 17535.513 -22361.364 294.04324 -403.09089 10651.884 1.0253667 + 38000 132.32467 -3379.2592 636.36912 -4015.6283 725.2995 17610.729 -22354.745 293.25364 -528.43868 10781.452 1.0130442 + 39000 135.96877 -3402.1641 676.7599 -4078.924 738.58163 17537.824 -22360.932 311.86665 -954.84362 10856.211 1.0060681 +SHAKE stats (type/ave/delta/count) on step 40000 + 3 1.00006 7.84947e-06 1080 + 4 109.470 0.000837043 360 + 40000 139.67124 -3351.8933 707.86414 -4059.7574 780.19019 17517.079 -22360.488 326.20021 214.03398 10841.122 1.0074683 + 41000 143.28594 -3402.6805 620.59684 -4023.2773 767.79814 17567.274 -22361.998 285.98541 221.76138 10823.761 1.0090842 + 42000 146.98436 -3413.7836 657.13077 -4070.9144 784.76318 17498.377 -22359.692 302.82109 -453.17582 11134.311 0.98093963 + 43000 150.6273 -3372.537 637.70404 -4010.2411 765.26891 17581.152 -22362.724 293.8688 586.74747 10685.187 1.0221709 + 44000 154.28171 -3331.6745 635.10987 -3966.7844 806.76575 17575.712 -22355.871 292.67335 902.61614 10956.19 0.99688728 + 45000 158.01377 -3331.8359 669.60467 -4001.4406 763.58056 17589.333 -22358.147 308.56936 607.89246 10672.207 1.0234141 + 46000 161.72476 -3317.8544 713.11383 -4030.9683 812.44454 17509.598 -22356.898 328.61938 1414.7568 10702.83 1.0204859 + 47000 165.41204 -3414.1603 623.37246 -4037.5328 813.00565 17498.813 -22355.858 287.26448 974.76606 10717.91 1.0190501 + 48000 169.0858 -3407.2416 682.3658 -4089.6074 807.18325 17460.041 -22361.442 314.44998 596.87058 10670.677 1.0235608 + 49000 172.77544 -3362.3982 642.86936 -4005.2676 764.34346 17584.787 -22358.174 296.24911 347.10615 10727.624 1.0181273 +SHAKE stats (type/ave/delta/count) on step 50000 + 3 1.00014 6.84789e-06 1080 + 4 109.470 0.000483123 360 + 50000 176.41083 -3367.4298 656.0874 -4023.5172 737.38691 17594.366 -22361.295 302.34028 -374.61728 10884.878 1.0034184 + 51000 180.00507 -3344.4923 637.9931 -3982.4854 808.13149 17566.717 -22360.848 294.00201 1896.2055 10505.695 1.0396349 + 52000 183.16692 -3326.2978 680.22788 -4006.5257 748.74465 17604.143 -22362.644 313.46478 145.28759 10870.521 1.0047436 + 53000 186.35401 -3331.9884 643.5325 -3975.5209 730.52303 17645.799 -22355.892 296.55469 -220.30489 10891.431 1.0028147 + 54000 190.04555 -3385.3778 635.26714 -4020.645 734.94744 17601.076 -22359.376 292.74583 -453.44188 10777.924 1.0133757 + 55000 193.80602 -3339.5721 664.77537 -4004.3474 771.19812 17578.183 -22360.229 306.3439 105.99179 11084.441 0.98535298 + 56000 197.47558 -3413.3784 627.15278 -4040.5311 780.36049 17535.636 -22361.931 289.00654 697.91297 10482.124 1.0419727 + 57000 201.21843 -3381.4594 643.65142 -4025.1108 728.12934 17600.368 -22358.753 296.6095 -995.71306 11004.622 0.99249993 + 58000 204.96595 -3345.076 638.68946 -3983.7655 709.29298 17654.711 -22354.514 294.32291 -936.65639 10784.1 1.0127954 + 59000 208.68756 -3364.4649 689.3924 -4053.8573 819.78552 17478.408 -22359.451 317.688 681.03399 10913.208 1.0008136 +SHAKE stats (type/ave/delta/count) on step 60000 + 3 0.999866 6.46805e-06 1080 + 4 109.470 0.000585646 360 + 60000 212.49318 -3336.5516 664.44852 -4001.0001 743.09095 17607.274 -22358.026 306.19328 -201.61993 10938.474 0.99850186 + 61000 215.88064 -3321.8519 682.85617 -4004.708 802.51815 17547.426 -22360.165 314.67595 598.17543 10973.358 0.9953277 + 62000 218.15403 -3422.3749 642.62083 -4064.9958 833.76503 17456.953 -22361.532 296.13458 1099.8961 10967.448 0.99586403 + 63000 221.24318 -3426.4034 636.49469 -4062.898 806.40542 17487.614 -22361.227 293.31151 505.8818 10755.778 1.0154623 + 64000 224.09302 -3374.9128 637.76276 -4012.6756 770.00016 17571.239 -22358.349 293.89587 260.21945 10867.622 1.0050117 + 65000 227.45794 -3441.3973 618.77782 -4060.1751 818.84543 17474.606 -22359.095 285.14716 783.57999 10846.997 1.0069226 + 66000 230.94888 -3394.4598 649.48925 -4043.9491 778.42557 17532.39 -22361.434 299.2997 217.14927 10793.497 1.0119137 + 67000 234.24732 -3430.2712 608.76475 -4039.0359 740.7032 17575.919 -22359.822 280.53291 -112.28897 10738.311 1.0171141 + 68000 237.41724 -3394.4074 667.26871 -4061.6762 791.61161 17502.957 -22361.055 307.49289 521.74472 10773.464 1.0137952 + 69000 240.99264 -3325.6757 688.5136 -4014.1893 787.58524 17555.236 -22361.281 317.28303 992.64328 10775.275 1.0136249 +SHAKE stats (type/ave/delta/count) on step 70000 + 3 0.999982 3.84824e-06 1080 + 4 109.470 0.000471015 360 + 70000 243.30309 -3396.0524 640.69247 -4036.7448 693.79324 17619.733 -22357.399 295.24594 -1599.5577 10827.347 1.00875 + 71000 246.86564 -3364.3037 651.18172 -4015.4854 751.86019 17588.863 -22362.142 300.07963 -114.14495 10808.902 1.0104714 + 72000 250.34877 -3401.3888 622.34495 -4023.7338 801.82435 17526.929 -22356.514 286.79098 1092.9852 10647.126 1.0258249 + 73000 253.99474 -3430.9218 609.61643 -4040.5383 731.62804 17585.583 -22361.991 280.92538 -870.97816 10775.238 1.0136284 + 74000 257.68311 -3398.5339 654.52194 -4053.0559 740.32513 17556.364 -22357.782 301.61889 -455.5273 10705.69 1.0202133 + 75000 261.38652 -3407.1078 650.37437 -4057.4822 780.3484 17516.411 -22361.148 299.70759 221.41886 10647.956 1.0257449 + 76000 265.05474 -3381.2844 643.19396 -4024.4783 796.02104 17531.208 -22357.588 296.39869 832.57929 10830.307 1.0084744 + 77000 268.71551 -3286.1479 660.55705 -3946.705 694.71191 17712.027 -22357.551 304.4 -1222.3213 10954.268 0.99706219 + 78000 272.36174 -3355.1531 636.41192 -3991.5651 708.50649 17656.727 -22361.912 293.27337 -584.90822 10872.562 1.004555 + 79000 275.86347 -3388.6267 650.41057 -4039.0373 775.94361 17538.449 -22361.289 299.72427 549.89376 10774.445 1.013703 +SHAKE stats (type/ave/delta/count) on step 80000 + 3 1.00002 5.60589e-06 1080 + 4 109.470 0.000592192 360 + 80000 279.52123 -3422.2649 616.93765 -4039.2025 781.28201 17536.122 -22361.127 284.29917 336.47884 10736.155 1.0173183 + 81000 283.11491 -3400.307 619.03788 -4019.3449 737.17334 17595.143 -22357.309 285.26701 -263.88273 10743.243 1.0166471 + 82000 286.69493 -3323.6229 667.99623 -3991.6191 754.26736 17605.218 -22358.72 307.82815 -321.40103 10880.751 1.003799 + 83000 289.6878 -3323.605 703.41937 -4027.0244 760.12233 17564.686 -22359.644 324.15195 150.68159 10865.087 1.0052462 + 84000 293.30322 -3417.5617 640.00361 -4057.5653 759.8858 17541.348 -22365.127 294.9285 79.120723 10618.449 1.0285953 + 85000 296.94345 -3360.4289 628.9375 -3989.3664 796.26435 17563.244 -22354.381 289.82898 944.94316 10800.044 1.0113002 + 86000 300.5752 -3367.4613 671.83101 -4039.2923 779.81364 17535.877 -22361.284 309.5953 254.68028 10919.074 1.0002759 + 87000 304.27027 -3408.0203 647.09173 -4055.1121 842.90834 17457.063 -22360.361 298.19487 1580.9023 10691.651 1.0215529 + 88000 307.92915 -3376.3502 673.03868 -4049.3889 732.17402 17572.397 -22359.518 310.15182 -589.68606 10752.14 1.0158058 + 89000 311.02998 -3334.1344 662.54367 -3996.6781 743.92719 17611.966 -22358.399 305.31548 -203.99951 10912.693 1.0008608 +SHAKE stats (type/ave/delta/count) on step 90000 + 3 0.999901 4.22710e-06 1080 + 4 109.470 0.000374063 360 + 90000 314.65718 -3353.4081 658.15588 -4011.564 718.01254 17620.338 -22356.343 303.29349 -468.05597 10733.473 1.0175725 + 91000 318.29069 -3409.9543 627.81896 -4037.7733 793.73281 17519.644 -22356.619 289.31353 552.53026 10635.799 1.0269174 + 92000 321.98071 -3377.1141 657.05526 -4034.1694 746.01668 17571.942 -22362.024 302.7863 -100.46081 10700.504 1.0207077 + 93000 325.6721 -3410.7953 648.14696 -4058.9423 763.76206 17532.157 -22361.647 298.68114 -247.4784 10713.151 1.0195027 + 94000 329.38122 -3369.4942 655.21844 -4024.7126 749.64939 17580.377 -22360.991 301.93985 -276.36799 10785.149 1.0126969 + 95000 333.114 -3409.9569 644.97498 -4054.9319 790.14836 17506.429 -22358.686 297.21942 821.5643 10594.145 1.030955 + 96000 336.69886 -3371.3016 640.89587 -4012.1974 742.69399 17598.015 -22359.228 295.33967 -756.521 11084.344 0.98536162 + 97000 340.33091 -3346.5056 630.43688 -3976.9425 767.18579 17604.94 -22358.104 290.51993 1340.9115 10537.854 1.0364622 + 98000 344.16221 -3352.855 670.50944 -4023.3645 754.5477 17575.615 -22359.411 308.98629 -302.177 10968.263 0.99579 + 99000 346.72209 -3369.4544 654.39454 -4023.8489 774.45015 17555.798 -22359.947 301.56017 179.45099 10881.726 1.003709 +SHAKE stats (type/ave/delta/count) on step 100000 + 3 0.999986 7.65366e-06 1080 + 4 109.470 0.000679662 360 + 100000 349.50258 -3311.2806 665.68425 -3976.9649 792.11288 17584.359 -22359.779 306.76274 768.07595 10894.593 1.0025236 + 101000 352.14544 -3390.4701 648.27578 -4038.7459 753.41744 17562.307 -22359.885 298.74051 -257.58495 10785.302 1.0126825 + 102000 355.73894 -3395.3926 655.45287 -4050.8455 753.39371 17551.206 -22359.753 302.04788 11.177528 10722.836 1.018582 + 103000 359.16616 -3373.6483 673.15733 -4046.8056 795.39801 17513.569 -22361.406 310.2065 606.53181 10901.094 1.0019258 + 104000 362.13864 -3372.293 648.59582 -4020.8888 755.49657 17575.508 -22360.643 298.88799 -90.216462 10741.391 1.0168224 + 105000 364.94742 -3439.3907 643.87731 -4083.2681 759.31424 17512.294 -22362.757 296.71359 -366.53034 10773.232 1.0138171 + 106000 368.6508 -3387.6699 626.77368 -4014.4436 762.37962 17575.132 -22360.004 288.83184 -113.63098 10980.124 0.99471432 + 107000 372.28554 -3385.8248 640.58967 -4026.4144 755.71533 17570.538 -22361.569 295.19857 464.81438 10591.36 1.0312261 + 108000 375.98687 -3354.9545 661.9069 -4016.8614 736.19853 17591.947 -22355.329 305.02205 -461.8468 10744.934 1.0164871 + 109000 379.65799 -3367.3601 640.05582 -4007.4159 764.60099 17576.238 -22357.475 294.95256 109.43287 10881.232 1.0037546 +SHAKE stats (type/ave/delta/count) on step 110000 + 3 0.999928 5.41452e-06 1080 + 4 109.470 0.000677124 360 + 110000 383.35262 -3429.1589 641.87005 -4071.029 750.57934 17530.619 -22361.185 295.7886 -595.1052 10831.944 1.008322 + 111000 387.05336 -3395.2654 654.76869 -4050.0341 802.31706 17499.421 -22358.656 301.73259 513.15802 10799.262 1.0113734 + 112000 390.49065 -3377.1657 651.21608 -4028.3818 759.90786 17563.865 -22360.262 300.09547 -321.09745 10907.445 1.0013423 + 113000 394.08399 -3364.142 665.32309 -4029.4651 859.77373 17463.95 -22361.145 306.59631 2272.4588 10722.122 1.0186498 + 114000 397.49104 -3400.9707 641.80848 -4042.7792 812.97013 17489.495 -22354.279 295.76023 726.58503 10998.264 0.99307374 + 115000 400.95784 -3352.2389 643.36622 -3995.6051 728.59756 17628.119 -22359.76 296.47807 -655.84694 10891.507 1.0028077 + 116000 404.56037 -3401.2943 626.8948 -4028.1891 737.34169 17585.66 -22361.836 288.88765 -845.86265 10904.707 1.0015938 + 117000 406.88944 -3311.8601 654.23395 -3966.094 762.67219 17619.037 -22354.043 301.48617 536.31929 10786.822 1.0125398 + 118000 409.37528 -3367.0887 670.21995 -4037.3087 766.9637 17554.128 -22363.8 308.85289 49.4423 10721.902 1.0186706 + 119000 412.27123 -3403.5567 644.0874 -4047.6441 766.39121 17540.323 -22360.469 296.81041 -93.566936 10833.873 1.0081424 +SHAKE stats (type/ave/delta/count) on step 120000 + 3 1.00008 1.13752e-05 1080 + 4 109.470 0.000684736 360 + 120000 415.60431 -3369.027 648.26274 -4017.2898 768.24948 17566.854 -22358.415 298.7345 1.0741009 10910.166 1.0010927 + 121000 417.90524 -3364.4538 632.17293 -3996.6267 770.98658 17579.954 -22356.937 291.31994 365.20657 10699.295 1.020823 + 122000 421.06602 -3363.8238 654.20308 -4018.0269 754.52813 17579.649 -22357.237 301.47194 -747.39459 11129.496 0.98136405 + 123000 424.64461 -3341.1771 656.57897 -3997.7561 721.64341 17633.079 -22359.487 302.56681 -647.37657 10795.328 1.011742 + 124000 428.32185 -3332.7083 660.03976 -3992.748 737.30953 17620.92 -22358.815 304.16162 -261.15851 10907.344 1.0013517 + 125000 432.01039 -3406.096 629.74599 -4035.842 786.85147 17527.356 -22362.059 290.20155 726.53507 10651.16 1.0254364 + 126000 435.73623 -3357.0133 657.92963 -4014.9429 785.91821 17555.506 -22361.681 303.18923 610.94779 10826.383 1.0088399 + 127000 439.34237 -3374.2867 652.78586 -4027.0726 811.76569 17510.018 -22359.524 300.81886 882.2358 10807.561 1.0105968 + 128000 442.95803 -3345.1666 658.18516 -4003.3518 773.8581 17579.699 -22362.075 303.30698 600.03378 10844.677 1.0071381 + 129000 446.55612 -3329.1779 636.3389 -3965.5168 813.46622 17570.366 -22356.228 293.23972 1443.6513 10818.311 1.0095926 +SHAKE stats (type/ave/delta/count) on step 130000 + 3 0.999990 3.71973e-06 1080 + 4 109.470 0.000352064 360 + 130000 450.17579 -3401.5694 646.18955 -4047.7589 765.71545 17538.627 -22359.918 297.77912 -87.687494 10767.724 1.0143357 + 131000 453.78594 -3308.5464 703.82924 -4012.3757 788.39293 17554.175 -22360.768 324.34083 1102.2571 10712.291 1.0195846 + 132000 457.39821 -3390.6225 652.23597 -4042.8585 753.40601 17557.954 -22360.704 300.56546 -207.72696 10684.73 1.0222146 + 133000 460.64102 -3403.0251 669.79511 -4072.8202 749.19288 17529.476 -22359.316 308.65711 -375.50094 10678.183 1.0228414 + 134000 463.86339 -3398.2585 628.20231 -4026.4608 751.57857 17574.273 -22358.69 289.49019 -509.76947 11021.206 0.99100652 + 135000 467.48749 -3396.4871 618.56916 -4015.0563 727.17232 17609.429 -22359.132 285.05101 -685.86638 10858.756 1.0058322 + 136000 470.19555 -3318.9559 662.63185 -3981.5878 723.73913 17647.145 -22364.443 305.35612 -881.82583 10946.72 0.99774973 + 137000 472.93249 -3347.8156 659.98322 -4007.7988 764.5492 17576.772 -22357.255 304.13557 422.74483 10510.924 1.0391177 + 138000 476.50424 -3337.2836 663.86698 -4001.1506 735.38017 17613.298 -22358.623 305.92529 -369.41445 10964.974 0.99608869 + 139000 479.97442 -3357.5034 677.99526 -4035.4987 795.31136 17520.663 -22359.147 312.43593 967.62262 10694.606 1.0212706 +SHAKE stats (type/ave/delta/count) on step 140000 + 3 1.00009 1.60892e-05 1080 + 4 109.470 0.00182975 360 + 140000 483.59077 -3372.4267 632.33072 -4004.7574 762.94104 17585.488 -22360.319 291.39265 115.14694 11006.179 0.99235951 + 141000 486.92837 -3443.5845 613.23668 -4056.8212 762.40584 17538.497 -22362.893 282.59368 -374.66896 10775.452 1.0136082 + 142000 490.3867 -3392.9052 620.22611 -4013.1314 752.36381 17586.312 -22357.021 285.81457 176.48407 10683.774 1.0223061 + 143000 493.17495 -3426.8 643.76576 -4070.5658 754.35537 17527.743 -22359.222 296.66218 -283.58844 10695.08 1.0212254 + 144000 496.43214 -3306.7437 670.69121 -3977.4349 749.72846 17625.714 -22358.7 309.07006 -177.44398 10982.544 0.99449517 + 145000 499.96687 -3352.3575 666.25683 -4018.6144 804.67015 17529.151 -22358.614 307.02659 1260.4706 10711.003 1.0197071 + 146000 503.07546 -3328.1517 646.71013 -3974.8619 759.59695 17617.191 -22357.404 298.01902 -351.86532 11100.807 0.98390025 + 147000 506.34213 -3370.1073 654.21317 -4024.3205 794.27656 17533.031 -22358.173 301.4766 314.6965 10970.866 0.99555379 + 148000 508.85124 -3384.6448 634.17729 -4018.8221 816.29593 17516.88 -22358.631 292.2436 1334.2342 10752.418 1.0157796 + 149000 512.20992 -3392.032 645.90425 -4037.9362 795.17885 17522.028 -22361.293 297.64765 749.75056 10695.137 1.0212199 +SHAKE stats (type/ave/delta/count) on step 150000 + 3 1.00002 5.24293e-06 1080 + 4 109.470 0.000491870 360 + 150000 515.9201 -3377.5742 639.07968 -4016.6539 820.55264 17515.792 -22359.705 294.50273 1507.1633 10722.821 1.0185833 + 151000 519.20242 -3336.1124 665.53642 -4001.6489 752.29858 17596.494 -22360.363 306.69461 358.29984 10581.464 1.0321905 + 152000 522.56906 -3387.5498 672.01301 -4059.5628 770.32633 17522.909 -22359.393 309.67917 88.085543 10741.968 1.0167678 + 153000 526.19424 -3363.7664 654.50404 -4018.2704 756.69947 17575.115 -22359.195 301.61063 -20.764391 10755.677 1.0154719 + 154000 529.7678 -3405.5848 636.59722 -4042.182 827.85174 17484.362 -22361.61 293.35876 999.55943 11016.021 0.99147297 + 155000 533.3074 -3405.7027 659.89825 -4065.6009 701.4733 17585.796 -22359.522 304.09641 -2239.8628 11256.61 0.97028204 + 156000 536.8631 -3359.2062 698.16953 -4057.3757 754.00027 17542.605 -22357.743 321.73271 -520.87984 10977.388 0.99496226 + 157000 539.76764 -3397.6734 624.57458 -4022.248 709.70456 17622.672 -22359.88 287.81845 -1320.031 11059.367 0.98758699 + 158000 543.31446 -3400.4427 633.71409 -4034.1568 774.00107 17540.955 -22358.219 292.03014 73.84943 10771.88 1.0139443 + 159000 546.78199 -3406.9422 636.75137 -4043.6935 743.03669 17561.271 -22355.87 293.42979 -1328.0624 11293.939 0.96707507 +SHAKE stats (type/ave/delta/count) on step 160000 + 3 1.00004 4.10472e-06 1080 + 4 109.470 0.000350352 360 + 160000 550.04883 -3377.4724 659.38456 -4036.857 807.94333 17507.267 -22356.798 303.85969 501.87611 10850.05 1.0066393 + 161000 552.71789 -3357.7104 636.70354 -3994.4139 803.57688 17550.762 -22357.514 293.40775 1418.6335 10783.015 1.0128973 + 162000 556.33274 -3317.3983 668.59664 -3985.9949 780.00433 17585.371 -22361.476 308.10483 492.12921 10872.103 1.0045974 + 163000 558.66821 -3360.6383 618.31482 -3978.9531 693.45035 17681.301 -22360.603 284.9338 -1013.226 10917.493 1.0004207 + 164000 561.1997 -3368.6101 647.08931 -4015.6994 807.74373 17528.486 -22360.277 298.19376 931.69594 10796.508 1.0116314 + 165000 563.85392 -3319.2601 663.11795 -3982.3781 731.28933 17639.159 -22361.509 305.58013 -235.58294 11160.416 0.97864511 + 166000 567.31714 -3290.3016 676.3572 -3966.6588 688.18716 17696.361 -22360.171 311.68108 -772.80615 10796.496 1.0116325 + 167000 570.90637 -3269.3804 664.954 -3934.3344 751.03545 17665.774 -22357.48 306.42622 -6.1420446 11134.319 0.98093892 + 168000 573.61467 -3300.3746 679.58259 -3979.9572 760.5429 17611.256 -22358.712 313.16741 881.41901 10694.199 1.0213094 + 169000 576.91755 -3394.3283 645.5182 -4039.8465 739.63565 17574.541 -22361.809 297.46975 -486.88698 10713.262 1.0194921 +SHAKE stats (type/ave/delta/count) on step 170000 + 3 0.999996 4.55377e-06 1080 + 4 109.470 0.000443361 360 + 170000 580.61774 -3303.0161 663.29226 -3966.3084 731.73851 17651.408 -22359.655 305.66045 297.14141 10857.281 1.0059689 + 171000 584.24501 -3293.5092 665.8749 -3959.3841 717.08162 17669.555 -22354.708 306.85059 -858.3088 11011.61 0.99187011 + 172000 587.543 -3335.053 654.09863 -3989.1516 723.80859 17635.139 -22357.686 301.42381 -534.44615 10748.968 1.0161057 + 173000 591.10575 -3351.4839 670.74313 -4022.227 799.49855 17525.301 -22358.39 309.09398 900.97016 10738.327 1.0171125 + 174000 594.81595 -3362.2496 657.74245 -4019.9921 757.72034 17573.935 -22359.35 303.10297 8.7541734 10782.53 1.0129428 + 175000 598.44982 -3328.9141 674.9892 -4003.9033 762.55526 17583.547 -22358.822 311.05067 269.3033 10812.536 1.0101318 + 176000 602.12085 -3348.121 671.38757 -4019.5085 792.41413 17539.274 -22360.841 309.39096 120.53582 11050.175 0.9884085 + 177000 605.75734 -3403.7219 631.24205 -4034.964 799.0732 17520.144 -22360.589 290.89097 651.44302 10875.843 1.004252 + 178000 609.37008 -3379.9772 650.2385 -4030.2157 788.02786 17537.41 -22361.422 299.64498 263.73378 10951.937 0.99727446 + 179000 612.9609 -3392.4522 615.22543 -4007.6776 774.64046 17567.967 -22355.231 283.51014 -79.267071 11048.952 0.98851787 +SHAKE stats (type/ave/delta/count) on step 180000 + 3 0.999933 4.85085e-06 1080 + 4 109.470 0.000573268 360 + 180000 616.5754 -3416.6258 619.16615 -4035.792 774.32662 17540.696 -22356.736 285.32611 175.82831 10786.26 1.0125925 + 181000 620.23163 -3388.0689 633.59955 -4021.6685 714.56124 17615.312 -22358.637 291.97736 -902.80098 10902.239 1.0018205 + 182000 623.84335 -3399.7161 648.45698 -4048.1731 789.06615 17518.32 -22359.691 298.82401 476.27708 10779.919 1.0131882 + 183000 627.41899 -3330.1554 665.37101 -3995.5265 736.29245 17620.839 -22360.134 306.61839 -279.44826 10772.575 1.013879 + 184000 631.09574 -3388.905 620.12978 -4009.0348 721.477 17625.362 -22360.659 285.77018 -999.12255 10866.776 1.0050899 + 185000 634.76665 -3386.6334 624.14146 -4010.7749 743.56786 17601.243 -22360.234 287.61885 -60.184113 10811.389 1.010239 + 186000 638.55451 -3365.0966 644.66404 -4009.7607 768.97172 17575.686 -22358.902 297.07613 332.67743 10691.701 1.0215481 + 187000 641.89268 -3408.8439 616.80654 -4025.6504 726.43701 17599.182 -22359.35 284.23875 -957.83147 10952.696 0.99720537 + 188000 645.40109 -3339.6593 654.50252 -3994.1618 737.54927 17623.4 -22360.752 301.60994 -8.3482893 10645.212 1.0260094 + 189000 649.04473 -3294.5374 671.22525 -3965.7627 767.52658 17619.565 -22357.606 309.31616 548.00389 10916.947 1.0004708 +SHAKE stats (type/ave/delta/count) on step 190000 + 3 0.999952 7.69007e-06 1080 + 4 109.470 0.000588176 360 + 190000 652.73619 -3345.1068 641.45362 -3986.5604 772.22775 17591.93 -22356.353 295.5967 282.55925 10875.756 1.00426 + 191000 656.08588 -3387.0788 615.3254 -4002.4042 807.7766 17543.614 -22357.794 283.55621 938.25187 10918.126 1.0003628 + 192000 659.75998 -3391.3067 637.79004 -4029.0967 743.35781 17584.411 -22360.497 293.90844 -368.81346 10842.562 1.0073345 + 193000 663.34573 -3332.8363 647.15516 -3979.9914 754.11354 17618.678 -22357.403 298.2241 59.783737 10927.414 0.99951249 + 194000 666.71069 -3424.8281 636.91124 -4061.7394 799.22361 17494.109 -22359.403 293.50346 567.02598 10748.748 1.0161264 + 195000 670.34448 -3350.5497 642.04476 -3992.5944 731.81385 17631.1 -22361.406 295.86911 -12.484276 10596.978 1.0306794 + 196000 674.03224 -3366.0966 673.48558 -4039.5822 792.0416 17522.844 -22358.003 310.35777 1041.8275 10669.474 1.0236762 + 197000 677.63051 -3342.6878 675.88145 -4018.5692 781.16069 17555.861 -22359.925 311.46184 369.22971 10953.887 0.99709689 + 198000 681.33168 -3362.6021 660.61566 -4023.2178 743.63802 17586.56 -22358.214 304.42701 32.681363 10632.087 1.0272759 + 199000 684.63571 -3350.7184 673.32063 -4024.039 701.07642 17629.727 -22360.141 310.28175 -779.94604 10670.532 1.0235748 +SHAKE stats (type/ave/delta/count) on step 200000 + 3 0.999999 4.42614e-06 1080 + 4 109.470 0.000434849 360 + 200000 688.24874 -3305.9651 708.60717 -4014.5723 731.48037 17607.134 -22358.877 326.54261 -572.25606 10904.169 1.0016432 + 201000 691.98286 -3296.6556 659.66592 -3956.3215 747.21185 17647.732 -22357.003 303.98935 423.50688 10901.612 1.0018782 + 202000 695.76992 -3399.753 605.76305 -4005.5161 718.89771 17629.858 -22359.118 279.14966 -597.31725 10765.545 1.014541 + 203000 699.39515 -3366.6357 647.71717 -4014.3528 689.16276 17652.389 -22360.171 298.48309 -1525.5657 10938.476 0.99850169 + 204000 703.14627 -3359.295 660.28862 -4019.5836 813.74014 17524.055 -22361.178 304.2763 1249.2577 10705.044 1.0202748 + 205000 706.994 -3349.3121 642.7812 -3992.0933 800.55235 17560.2 -22358.872 296.20848 1323.6172 10685.241 1.0221657 + 206000 710.71718 -3391.279 648.24244 -4039.5214 747.32807 17567.677 -22359.129 298.72515 -469.74559 10865.818 1.0051785 + 207000 714.44874 -3383.2379 645.5855 -4028.8234 814.92971 17512.776 -22359.026 297.50077 857.10911 10910.654 1.0010479 + 208000 718.1857 -3393.6541 640.80324 -4034.4573 780.70537 17538.987 -22358.053 295.29699 349.12798 10920.005 1.0001906 + 209000 721.84822 -3400.7041 640.26455 -4040.9686 733.09566 17581.762 -22362.027 295.04875 -938.21911 10838.539 1.0077084 +SHAKE stats (type/ave/delta/count) on step 210000 + 3 0.999959 6.30263e-06 1080 + 4 109.470 0.000477624 360 + 210000 725.57728 -3371.4196 651.90325 -4023.3229 774.66236 17557.311 -22360.879 300.41213 548.011 10741.577 1.0168048 + 211000 729.34151 -3394.9006 651.88252 -4046.7831 721.80252 17584.514 -22360.124 300.40258 -1006.5042 10910.978 1.0010182 + 212000 733.04224 -3438.9074 620.66491 -4059.5724 791.54718 17502.096 -22358.71 286.01678 339.47137 10771.665 1.0139645 + 213000 736.69788 -3364.0827 642.12644 -4006.2091 787.38732 17557.749 -22357.154 295.90675 508.96923 10954.406 0.99704969 + 214000 740.34782 -3413.4257 632.5599 -4045.9856 770.05113 17541.343 -22362.51 291.49827 -35.843076 10989.618 0.99385501 + 215000 744.13419 -3418.3134 624.42438 -4042.7378 781.11151 17531.918 -22361.629 287.74923 86.726332 10887.497 1.003177 + 216000 747.85715 -3418.0681 622.78966 -4040.8577 720.66747 17594.709 -22362.215 286.99591 -831.06515 10800.701 1.0112387 + 217000 751.62901 -3346.7969 660.51566 -4007.3126 719.35546 17627.659 -22359.744 304.38093 -705.61375 11037.695 0.98952607 + 218000 754.73337 -3296.1352 679.23081 -3975.366 792.93698 17584.402 -22359.026 313.0053 696.42864 10966.623 0.99593893 + 219000 757.8058 -3393.9954 643.08374 -4037.0791 741.61784 17578.075 -22361.344 296.34789 -416.91278 10848.884 1.0067475 +SHAKE stats (type/ave/delta/count) on step 220000 + 3 1.00002 6.80539e-06 1080 + 4 109.470 0.000551043 360 + 220000 760.46649 -3410.4598 600.2868 -4010.7466 752.55781 17590.8 -22358.317 276.62607 -209.95701 10975.364 0.99514576 + 221000 764.13889 -3307.3887 649.77724 -3957.1659 778.71842 17620.337 -22359.322 299.43242 804.26487 11000.24 0.99289536 + 222000 767.8454 -3312.9508 657.20556 -3970.1564 728.26672 17654.207 -22359.487 302.85556 -569.75368 11181.25 0.97682167 + 223000 770.19638 -3376.72 657.99783 -4034.7178 749.06355 17565.854 -22355.811 303.22065 -200.96721 10799.23 1.0113764 + 224000 772.89735 -3347.69 641.11862 -3988.8086 758.07735 17606.359 -22360.783 295.44232 259.44472 10846.194 1.0069972 + 225000 776.64332 -3344.869 632.00504 -3976.8741 784.16579 17590.046 -22356.134 291.24257 986.93463 10699.967 1.020759 + 226000 780.48144 -3391.0185 619.70102 -4010.7195 713.38635 17627.542 -22357.651 285.5726 -1053.1514 10991.829 0.99365508 + 227000 784.26909 -3391.0056 611.3101 -4002.3157 724.86046 17626.718 -22358.779 281.70587 -729.41773 10853.657 1.0063047 + 228000 787.93091 -3378.3526 645.48483 -4023.8375 789.5257 17541.31 -22360.204 297.45438 964.5471 10611.709 1.0292486 + 229000 791.43663 -3364.6837 663.20716 -4027.8909 788.59753 17539.659 -22360.502 305.62123 534.28623 10737.846 1.0171581 +SHAKE stats (type/ave/delta/count) on step 230000 + 3 1.00006 5.26743e-06 1080 + 4 109.470 0.000556445 360 + 230000 794.98069 -3363.2353 636.72917 -3999.9645 746.09911 17607.567 -22357.493 293.41956 -291.64112 10929.035 0.99936421 + 231000 798.78441 -3381.3396 633.50645 -4014.8461 771.66702 17570.656 -22361.161 291.93446 502.56373 10822.909 1.0091637 + 232000 802.20586 -3306.565 664.79224 -3971.3573 710.91232 17670.224 -22358.745 306.35167 -417.78445 10813.744 1.010019 + 233000 805.9416 -3344.9397 642.17595 -3987.1156 771.0028 17600.2 -22363.067 295.92956 265.93628 10976.613 0.99503255 + 234000 809.60985 -3308.898 659.56083 -3968.4588 744.98734 17640.713 -22357.921 303.94092 -230.25361 11196.07 0.97552863 + 235000 813.32893 -3390.9101 617.76772 -4008.6779 776.52778 17567.62 -22356.715 284.68168 330.73245 10793.931 1.0118729 + 236000 816.45243 -3392.5338 610.22086 -4002.7547 750.85011 17600.953 -22357.867 281.20392 248.04614 10741.959 1.0167687 + 237000 820.20865 -3351.5387 636.64478 -3988.1834 785.86398 17579.883 -22359.179 293.38067 1212.1079 10659.304 1.0246529 + 238000 823.99696 -3280.4765 667.97643 -3948.453 745.95462 17657.149 -22357.403 307.81902 513.96999 10787.16 1.0125081 + 239000 827.7987 -3315.4232 669.9316 -3985.3548 757.42748 17608.387 -22357.093 308.72001 145.49769 10993.252 0.99352648 +SHAKE stats (type/ave/delta/count) on step 240000 + 3 1.00004 3.52638e-06 1080 + 4 109.470 0.000407386 360 + 240000 831.53845 -3359.4346 649.826 -4009.2606 764.75573 17581.221 -22358.018 299.45489 364.5528 10856.02 1.0060857 + 241000 835.1197 -3294.3375 658.31601 -3952.6535 772.05449 17631.263 -22358.747 303.36728 1144.6984 10650.775 1.0254734 + 242000 838.58985 -3333.1776 669.39296 -4002.5705 739.44453 17611.586 -22357.425 308.4718 -58.509032 10857.679 1.005932 + 243000 842.21221 -3377.6064 643.8698 -4021.4762 707.28096 17623.662 -22356.013 296.71013 -1100.6871 10941.157 0.99825704 + 244000 846.04315 -3390.6795 609.00757 -3999.6871 777.73643 17577.351 -22358.524 280.64481 331.7167 10817.644 1.0096549 + 245000 849.85983 -3342.5909 660.47092 -4003.0618 759.4862 17594.788 -22360.825 304.36031 389.21132 10661.697 1.024423 + 246000 853.59527 -3325.5591 670.6183 -3996.1774 737.06875 17621.197 -22359.062 309.03646 -150.69733 10831.841 1.0083315 + 247000 857.37973 -3336.1899 664.91715 -4001.1071 765.2069 17590.204 -22360.662 306.40924 411.40799 10902.75 1.0017735 + 248000 861.14237 -3315.4921 666.40709 -3981.8992 758.88182 17614.547 -22359.122 307.09584 469.73974 10854.405 1.0062354 + 249000 864.94852 -3349.9841 649.7793 -3999.7634 726.19201 17628.374 -22358.636 299.43337 -568.32838 11061.739 0.98737521 +SHAKE stats (type/ave/delta/count) on step 250000 + 3 0.999924 3.80867e-06 1080 + 4 109.470 0.000380201 360 + 250000 868.76558 -3340.0874 660.51227 -4000.5996 736.2518 17621.934 -22361.949 304.37936 -124.52376 10793.69 1.0118956 + 251000 872.49954 -3393.4999 679.94587 -4073.4457 784.27162 17500.034 -22362.097 313.33482 285.78784 10662.688 1.0243277 + 252000 876.1724 -3423.2173 640.69285 -4063.9102 763.03461 17531.978 -22361.482 295.24612 211.65167 10648.821 1.0256616 + 253000 879.87728 -3323.3457 651.15896 -3974.5047 722.01247 17657.126 -22358.011 300.06915 -508.57557 10926.03 0.99963912 + 254000 883.50364 -3325.1728 681.09253 -4006.2653 734.90932 17614.76 -22360.72 313.86323 -224.17718 10794.481 1.0118214 + 255000 887.10383 -3331.0777 672.45549 -4003.5332 759.31778 17594.59 -22360.95 309.88308 130.23143 10933.027 0.99899932 + 256000 890.73291 -3391.5959 642.56934 -4034.1653 727.32874 17593.762 -22360.832 296.11085 -1134.9685 10982.717 0.99447951 + 257000 894.37967 -3324.4773 647.37563 -3971.853 786.95709 17595.999 -22358.423 298.3257 1284.8333 10601.856 1.0302052 + 258000 898.05843 -3396.9529 653.63231 -4050.5852 737.11222 17564.426 -22357.564 301.20892 -788.25652 10778.207 1.0133491 + 259000 901.80749 -3265.8731 677.81927 -3943.6924 707.32022 17698.977 -22356.888 312.35483 -237.81402 10838.99 1.0076664 +SHAKE stats (type/ave/delta/count) on step 260000 + 3 0.999971 6.75139e-06 1080 + 4 109.470 0.000689769 360 + 260000 905.48452 -3357.4526 680.60929 -4038.0619 832.17278 17483.028 -22358.379 313.64054 1047.8113 11037.138 0.98957603 + 261000 909.27493 -3311.1755 669.15587 -3980.3314 719.76479 17651.203 -22356.492 308.36254 -231.09835 10909.226 1.0011789 + 262000 913.06713 -3346.7059 648.92641 -3995.6323 785.24942 17576.673 -22361.609 299.04033 850.9134 10817.602 1.0096587 + 263000 916.95303 -3359.6086 660.80267 -4020.4113 742.84298 17592.497 -22360.818 304.51319 -579.56982 11055.675 0.98791674 + 264000 920.89484 -3341.5788 630.36618 -3971.945 747.21523 17633.552 -22359.124 290.48735 30.024097 10821.485 1.0092965 + 265000 924.68051 -3428.8852 615.83703 -4044.7222 787.76007 17519.077 -22359.275 283.79198 265.02193 10720.787 1.0187765 + 266000 928.48031 -3373.8987 652.18711 -4026.0858 776.22963 17550.6 -22361.392 300.54294 471.30234 10827.305 1.008754 + 267000 932.224 -3303.6739 711.12326 -4014.7972 730.49566 17606.132 -22358.386 327.70208 -438.72394 10749.687 1.0160376 + 268000 935.90983 -3421.9597 629.20817 -4051.1679 717.05628 17585.088 -22359.351 289.95371 -996.44977 10838.038 1.0077549 + 269000 939.60436 -3344.9151 674.25555 -4019.1707 747.3351 17582.206 -22357.778 310.71259 -401.97465 10931.046 0.99918041 +SHAKE stats (type/ave/delta/count) on step 270000 + 3 1.00002 1.00828e-05 1080 + 4 109.470 0.000903724 360 + 270000 943.313 -3354.1214 607.09386 -3961.2153 728.05073 17665.501 -22360.471 279.76292 -333.90299 10909.45 1.0011584 + 271000 946.99795 -3361.9583 621.03645 -3982.9948 736.34687 17633.05 -22358.812 286.18799 61.310983 10611.272 1.029291 + 272000 950.72437 -3357.9597 659.67203 -4017.6318 743.88542 17591.186 -22358.121 303.99217 -592.76852 10866.792 1.0050884 + 273000 953.87785 -3325.42 662.48939 -3987.9094 780.83216 17585.355 -22360.472 305.29047 960.24989 10748.594 1.016141 + 274000 957.58837 -3351.4114 642.35667 -3993.7681 791.98559 17566.942 -22358.051 296.01284 521.34134 10987.544 0.99404263 + 275000 961.32691 -3353.2882 659.40649 -4012.6947 747.05752 17592.334 -22356.568 303.8698 -250.72817 10842.401 1.0073495 + 276000 965.06915 -3359.7267 644.53094 -4004.2576 708.34094 17644.412 -22360.985 297.0148 -1033.0073 10862.518 1.0054839 + 277000 968.87006 -3420.8051 623.453 -4044.2581 767.54695 17545.093 -22360.925 287.3016 203.67544 10729.238 1.0179741 + 278000 972.74971 -3395.9353 636.59829 -4032.5336 714.34827 17610.2 -22362.718 293.35925 -1408.4704 10948.975 0.99754422 + 279000 976.09213 -3377.4134 636.11174 -4013.5251 681.47164 17655.353 -22359.212 293.13504 -1426.6389 10817.058 1.0097096 +SHAKE stats (type/ave/delta/count) on step 280000 + 3 0.999940 9.22988e-06 1080 + 4 109.470 0.000733067 360 + 280000 979.84678 -3322.0637 665.53379 -3987.5975 774.81161 17585.956 -22358.336 306.6934 740.21123 10607.755 1.0296322 + 281000 983.55954 -3375.1732 662.79489 -4037.9681 754.26995 17559.964 -22360.272 305.43125 -612.11702 11035.391 0.98973269 + 282000 987.2278 -3353.8096 669.20952 -4023.0191 763.5989 17569.806 -22363.352 308.38726 305.35696 10768.412 1.0142709 + 283000 990.97673 -3340.089 645.9126 -3986.0016 717.94034 17648.648 -22361.428 297.6515 -900.47193 10864.475 1.0053028 + 284000 994.55871 -3365.6496 668.41013 -4034.0597 784.42453 17532.582 -22359.879 308.01889 126.51448 10877.351 1.0041128 + 285000 998.24867 -3425.0889 639.93981 -4065.0287 756.75006 17531.787 -22360.329 294.8991 -339.67167 10690.037 1.0217072 + 286000 1001.9334 -3421.7444 634.6282 -4056.3726 768.26724 17528.863 -22360.14 292.45139 -36.97989 10817.738 1.0096461 + 287000 1005.7543 -3346.7564 624.55361 -3971.31 747.81717 17630.903 -22360.64 287.80878 536.26538 10599.094 1.0304736 + 288000 1009.4019 -3375.3969 633.3556 -4008.7525 799.78765 17544.803 -22360.034 291.86494 650.98637 10921.884 1.0000186 + 289000 1012.116 -3321.994 657.31837 -3979.3124 757.77867 17615.575 -22360.208 302.90754 -13.693503 10945.058 0.99790123 +SHAKE stats (type/ave/delta/count) on step 290000 + 3 0.999944 8.55328e-06 1080 + 4 109.470 0.000750196 360 + 290000 1015.7036 -3383.6471 640.46336 -4024.1104 754.52392 17574.611 -22360.716 295.14036 233.40541 10645.225 1.0260081 + 291000 1019.2884 -3325.4674 677.02688 -4002.4943 769.75898 17580.302 -22361.19 311.98968 622.62417 10745.373 1.0164455 + 292000 1022.672 -3361.6272 643.58261 -4005.2098 788.53222 17558.331 -22357.87 296.57779 -171.3782 11262.731 0.96975475 + 293000 1026.2518 -3355.3901 663.72762 -4019.1177 796.89647 17536.099 -22361.396 305.86107 580.39749 11026.184 0.99055912 + 294000 1030.0364 -3420.4885 630.9013 -4051.3898 766.31945 17538.737 -22360.876 290.73394 224.89044 10611.116 1.0293061 + 295000 1033.6099 -3365.139 663.26306 -4028.4021 828.90265 17497.333 -22359.64 305.64699 1637.1505 10667.801 1.0238368 + 296000 1037.0313 -3355.6459 641.27218 -3996.9181 792.78359 17563.259 -22359.052 295.51309 1068.3612 10842.146 1.0073732 + 297000 1040.5894 -3407.3869 653.65637 -4061.0433 748.33905 17543.255 -22358.194 301.22001 -539.03787 10862.76 1.0054615 + 298000 1043.9889 -3327.5323 671.77781 -3999.3101 701.72861 17650.905 -22360.252 309.57079 -819.56782 10892.903 1.0026792 + 299000 1046.9198 -3351.9351 628.91799 -3980.8531 765.66288 17605.395 -22359.76 289.81999 -205.26361 11011.415 0.99188763 +SHAKE stats (type/ave/delta/count) on step 300000 + 3 1.00002 1.16567e-05 1080 + 4 109.470 0.00111613 360 + 300000 1050.1083 -3355.0774 655.02947 -4010.1069 788.81115 17550.609 -22356.919 301.85276 909.66619 10636.462 1.0268533 + 301000 1053.5358 -3413.2135 607.75842 -4020.9719 747.71412 17589.023 -22361.795 280.06917 -646.57757 10879.088 1.0039524 + 302000 1056.9016 -3322.2493 655.23367 -3977.483 720.49508 17655.307 -22360.103 301.94686 -1006.4046 11063.131 0.98725096 + 303000 1060.0093 -3395.76 639.04096 -4034.8009 783.96632 17532.529 -22360.143 294.48489 14.24371 10906.225 1.0014544 + 304000 1062.9166 -3393.8021 632.77211 -4026.5742 786.20995 17543.188 -22360.369 291.59606 153.9474 11035.451 0.98972731 + 305000 1066.7907 -3335.4051 665.39985 -4000.8049 719.63372 17634.714 -22359.93 306.63168 148.01265 10508.66 1.0393416 + 306000 1070.0512 -3346.4158 676.13174 -4022.5476 773.7348 17558.649 -22359.403 311.57718 152.50046 10886.542 1.0032651 + 307000 1073.6137 -3355.5801 677.83694 -4033.417 737.78532 17585.087 -22360.236 312.36297 -465.48705 11117.271 0.98244312 + 308000 1076.367 -3280.1381 672.17322 -3952.3113 757.48225 17643.714 -22357.886 309.753 817.63561 10891.688 1.002791 + 309000 1079.6018 -3351.3302 662.18999 -4013.5202 770.73929 17570.518 -22359.856 305.1525 363.75423 10833.066 1.0082175 +SHAKE stats (type/ave/delta/count) on step 310000 + 3 1.00007 4.00803e-06 1080 + 4 109.470 0.000497873 360 + 310000 1083.0634 -3345.3634 644.26652 -3989.6299 752.39971 17612.942 -22359.574 296.89295 302.54327 10831.872 1.0083286 + 311000 1085.7509 -3361.7721 672.79399 -4034.5661 753.23732 17566.17 -22359.881 310.03907 -414.38351 10935.08 0.99881181 + 312000 1088.8318 -3334.377 614.83062 -3949.2076 726.28892 17676.332 -22357.792 283.3282 -69.08161 10859.353 1.0057769 + 313000 1092.5532 -3390.7671 617.06841 -4007.8355 736.31699 17611.794 -22361.412 284.35943 -5.9731966 10691.316 1.0215849 + 314000 1095.8079 -3376.7917 682.81564 -4059.6074 725.41572 17569.557 -22360.052 314.65728 -853.45664 10831.921 1.0083241 + 315000 1099.0375 -3399.7571 642.13113 -4041.8883 745.71101 17567.102 -22359.124 295.90891 -556.89007 10846.211 1.0069956 + 316000 1102.2785 -3327.1178 634.93462 -3962.0524 706.72162 17684.298 -22358.131 292.59259 -720.97412 10873.541 1.0044646 + 317000 1105.9387 -3416.6122 626.07181 -4042.684 790.57293 17521.874 -22359.077 288.50841 676.85794 10690.091 1.021702 + 318000 1109.7211 -3365.0099 660.78462 -4025.7945 722.86583 17603.393 -22358.51 304.50487 -445.90963 10571.384 1.0331747 + 319000 1113.5194 -3405.4432 638.51109 -4043.9543 781.91329 17529.942 -22361.668 294.24071 180.62192 10866.423 1.0051225 +SHAKE stats (type/ave/delta/count) on step 320000 + 3 0.999911 9.04747e-06 1080 + 4 109.470 0.000777694 360 + 320000 1117.2275 -3411.7727 617.21104 -4028.9837 773.87887 17548.106 -22358.997 284.42516 -255.32921 11025.866 0.9905877 + 321000 1120.9677 -3396.7046 635.35548 -4032.0601 760.76214 17559.018 -22358.315 292.78654 41.783007 10913.27 1.0008079 + 322000 1124.6351 -3383.7356 626.55705 -4010.2927 717.29462 17628.532 -22361.125 288.73201 -697.87932 10847.72 1.0068555 + 323000 1128.3642 -3334.0087 647.1172 -3981.1259 739.0112 17629.517 -22356.31 298.20661 -192.79419 10856.574 1.0060344 + 324000 1132.1189 -3405.3593 653.30002 -4058.6593 730.69713 17564.788 -22360.036 301.05579 -697.61111 10805.05 1.0108317 + 325000 1134.4174 -3348.0073 647.52983 -3995.5371 737.85036 17621.017 -22361.727 298.39676 -841.29657 10927.784 0.99947864 + 326000 1138.0226 -3347.7197 627.69021 -3975.4099 745.49337 17631.83 -22357.78 289.2542 -64.643126 10903.88 1.0016698 + 327000 1141.7282 -3395.5309 620.79257 -4016.3235 758.08169 17577.937 -22358.244 286.07561 39.84986 10722.217 1.0186407 + 328000 1145.3728 -3321.9086 645.00738 -3966.916 770.31078 17611.174 -22354.845 297.23435 902.08649 10777.884 1.0133795 + 329000 1149.0384 -3361.803 673.44486 -4035.2479 737.10457 17582.431 -22359.186 310.339 -520.51843 10824.344 1.0090299 +SHAKE stats (type/ave/delta/count) on step 330000 + 3 0.999991 1.25853e-05 1080 + 4 109.470 0.000941671 360 + 330000 1152.7595 -3397.7553 641.79448 -4039.5497 721.82463 17592.874 -22360.203 295.75377 -1084.149 10807.263 1.0106247 + 331000 1156.4235 -3397.1192 661.02107 -4058.1402 725.1073 17569.519 -22358.538 304.61383 -627.08045 10698.457 1.020903 + 332000 1160.1336 -3380.2757 646.73248 -4027.0081 744.28527 17580.385 -22358.954 298.02932 -354.73515 10841.391 1.0074433 + 333000 1163.8271 -3333.3895 671.26227 -4004.6518 799.17598 17546.793 -22354.876 309.33321 741.14787 10997.895 0.99310699 + 334000 1167.4901 -3384.1707 642.92451 -4027.0952 720.69542 17606.076 -22358.201 296.27452 -825.09333 10827.235 1.0087605 + 335000 1170.8957 -3347.2778 693.46728 -4040.7451 719.40006 17593.405 -22359.154 319.5658 -745.64142 10593.577 1.0310103 + 336000 1174.5825 -3415.6198 639.10685 -4054.7266 778.99574 17515.422 -22355.363 294.51525 -117.21566 10938.837 0.99846879 + 337000 1177.9953 -3380.0685 641.85695 -4021.9255 780.10219 17553.447 -22360.169 295.78256 -173.40437 10971.502 0.995496 + 338000 1181.4932 -3373.5112 653.3134 -4026.8246 751.78483 17578.019 -22362.382 301.06196 -34.106018 11013.736 0.99167869 + 339000 1185.1147 -3431.3333 635.51808 -4066.8514 756.50674 17533.479 -22360.21 292.86146 -465.64137 10756.375 1.0154059 +SHAKE stats (type/ave/delta/count) on step 340000 + 3 0.999995 5.96229e-06 1080 + 4 109.470 0.000732477 360 + 340000 1188.5962 -3346.2963 673.32982 -4019.6261 722.15807 17611.64 -22358.347 310.28599 -693.79878 10797.884 1.0115025 + 341000 1192.1865 -3371.0221 653.42102 -4024.4431 761.88256 17570.74 -22360.318 301.11155 209.09183 10737.636 1.017178 + 342000 1195.8845 -3396.3023 631.90384 -4028.2062 756.87695 17572.516 -22361.3 291.19594 13.968975 10830.324 1.0084727 + 343000 1199.4905 -3345.0689 701.13339 -4046.2023 742.76431 17565.027 -22358.88 323.09852 -618.15991 10945.023 0.99790441 + 344000 1203.1011 -3317.5699 636.42418 -3953.9941 684.35112 17715.115 -22358.933 293.27902 -1094.2521 10945.573 0.99785432 + 345000 1206.7317 -3359.9033 622.32662 -3982.2299 768.54061 17601.682 -22357.646 286.78253 327.66824 10920.393 1.0001551 + 346000 1210.3324 -3410.2788 637.73965 -4048.0185 720.38234 17585.767 -22358.547 293.88521 -1191.9673 10884.912 1.0034152 + 347000 1213.9373 -3398.5354 600.68997 -3999.2254 794.42239 17562.312 -22359.324 276.81187 1558.644 10353.815 1.0548852 + 348000 1216.5736 -3347.8366 688.20926 -4036.0459 822.18305 17497.727 -22360.464 317.14278 594.80847 10971.634 0.99548403 + 349000 1220.066 -3354.84 660.30894 -4015.149 764.39676 17573.783 -22358.644 304.28567 11.079833 10835.191 1.0080198 +SHAKE stats (type/ave/delta/count) on step 350000 + 3 0.999970 4.93304e-06 1080 + 4 109.470 0.000408834 360 + 350000 1223.7122 -3394.705 646.11205 -4040.8171 744.31911 17572.226 -22361.505 297.74341 -220.78984 10853.557 1.006314 + 351000 1227.3808 -3287.6142 658.72737 -3946.3416 726.07738 17682.872 -22358.928 303.55684 -208.89186 10891.897 1.0027718 + 352000 1230.6866 -3407.2956 628.27322 -4035.5688 748.12827 17574.011 -22362.728 289.52287 51.21575 10695.628 1.021173 + 353000 1234.4568 -3399.2601 634.76564 -4034.0257 691.15877 17628.888 -22357.606 292.51472 -1426.3506 10831.782 1.008337 + 354000 1238.2524 -3372.0594 645.83305 -4017.8925 755.3964 17582.039 -22360.662 297.61484 -68.172099 10772.999 1.013839 + 355000 1241.7514 -3319.4074 675.33883 -3994.7462 742.06681 17617.482 -22359.442 311.21179 179.55146 10733.687 1.0175522 + 356000 1245.1075 -3429.6725 662.60916 -4092.2817 798.96569 17468.156 -22362.999 305.34566 -33.790555 10851.319 1.0065216 + 357000 1248.867 -3297.7672 666.20474 -3963.9719 757.53671 17635.291 -22362.236 307.00259 1079.4763 10669.403 1.023683 + 358000 1252.7032 -3357.3471 663.86186 -4021.2089 758.94423 17576.022 -22363.303 305.92293 -183.64058 10773.455 1.0137962 + 359000 1256.4519 -3348.162 684.72316 -4032.8851 698.43694 17621.891 -22355.609 315.5363 -1324.5976 10962.355 0.99632669 +SHAKE stats (type/ave/delta/count) on step 360000 + 3 1.00002 4.72419e-06 1080 + 4 109.470 0.000582811 360 + 360000 1260.2267 -3327.9397 660.00225 -3987.942 806.64301 17559.914 -22361.884 304.14434 1138.4884 10854.37 1.0062386 + 361000 1264.0011 -3415.5868 629.50001 -4045.0869 809.65924 17504.875 -22362.992 290.0882 719.01794 10714.376 1.0193862 + 362000 1267.6136 -3385.3031 647.55986 -4032.8629 786.8529 17536.421 -22361.419 298.4106 607.631 10884.404 1.0034621 + 363000 1271.1094 -3394.8417 632.87727 -4027.719 737.83047 17589.909 -22360.672 291.64452 -645.1035 10948.278 0.99760771 + 364000 1274.7361 -3321.5074 660.61497 -3982.1224 761.33363 17610.483 -22358.734 304.42669 310.86253 10903.462 1.0017082 + 365000 1278.6322 -3361.8137 692.19292 -4054.0066 745.27499 17556.888 -22358.847 318.97854 -440.40596 10847.032 1.0069194 + 366000 1282.5173 -3320.4963 668.6081 -3989.1043 760.33563 17600.542 -22354.907 308.11011 483.03808 10712.051 1.0196075 + 367000 1286.0448 -3317.1476 655.6967 -3972.8443 750.60664 17630.052 -22358.106 302.16024 365.54794 10827.013 1.0087812 + 368000 1289.015 -3359.8392 636.87869 -3996.7179 799.57924 17557.901 -22358.923 293.48846 1142.7443 10631.254 1.0273564 + 369000 1292.7438 -3341.4131 627.699 -3969.1121 692.47569 17693.989 -22361.692 289.25825 -1008.322 10926.334 0.99961125 +SHAKE stats (type/ave/delta/count) on step 370000 + 3 1.00000 3.84014e-06 1080 + 4 109.470 0.000463637 360 + 370000 1296.4545 -3374.0026 675.07214 -4049.0748 690.25686 17614.915 -22358.867 311.08889 -1599.6164 10821.924 1.0092555 + 371000 1300.1027 -3339.6045 636.53328 -3976.1378 761.77144 17618.423 -22360.701 293.32929 -9.5275011 11062.194 0.9873346 + 372000 1303.7901 -3419.025 630.60563 -4049.6306 787.24128 17514.02 -22355.6 290.59769 87.019513 10762.13 1.014863 + 373000 1307.501 -3426.4068 633.55297 -4059.9598 764.91812 17529.865 -22358.527 291.95589 63.427125 10596.795 1.0306972 + 374000 1311.2928 -3410.1949 642.82528 -4053.0202 748.55607 17554.353 -22360.747 296.22879 -479.95931 10830.028 1.0085003 + 375000 1314.8117 -3447.9566 627.80368 -4075.7603 741.01719 17542.051 -22361.983 289.30649 -623.3202 10698.054 1.0209414 + 376000 1318.5601 -3348.078 672.91746 -4020.9955 758.55279 17579.093 -22361.392 310.09597 223.00038 10780.763 1.0131089 + 377000 1322.2973 -3409.2214 621.52318 -4030.7445 803.61472 17518.943 -22358.27 286.41229 600.52446 10776.824 1.0134791 + 378000 1325.9441 -3278.6253 675.52729 -3954.1526 701.60256 17699.717 -22359.908 311.29863 -1028.1252 11126.097 0.98166385 + 379000 1329.6084 -3300.4491 695.70944 -3996.1585 728.2623 17630.339 -22358.81 320.59904 11.476324 10787.864 1.012442 +SHAKE stats (type/ave/delta/count) on step 380000 + 3 1.00000 1.38922e-05 1080 + 4 109.470 0.000832017 360 + 380000 1333.2728 -3388.2302 634.43367 -4022.6639 727.1488 17606.26 -22359.486 292.36174 -698.5274 10777.075 1.0134556 + 381000 1336.9932 -3404.4679 659.78161 -4064.2495 791.59391 17498.477 -22359.96 304.04266 645.79938 10606.043 1.0297985 + 382000 1340.7812 -3332.5113 654.72239 -3987.2336 762.70827 17599.755 -22354.606 301.71126 -26.323779 10979.584 0.99476324 + 383000 1344.5503 -3337.9409 651.91945 -3989.8604 773.10355 17593.22 -22361.623 300.41959 602.89547 10856.152 1.0060735 + 384000 1347.7242 -3333.6394 639.58737 -3973.2268 690.51204 17689.838 -22357.967 294.73669 -1188.2375 10882.598 1.0036286 + 385000 1351.1574 -3388.7821 639.70505 -4028.4871 730.77586 17593.566 -22357.534 294.79092 -701.27586 10901.324 1.0019046 + 386000 1354.7711 -3309.6503 652.13539 -3961.7856 744.26276 17649.673 -22360.953 300.5191 277.84066 10861.409 1.0055866 + 387000 1358.4944 -3292.1249 676.84605 -3968.971 708.17641 17675.497 -22358.897 311.90635 -750.00422 10913.368 1.0007989 + 388000 1362.1587 -3388.7126 638.52012 -4027.2327 744.19606 17584.49 -22363.26 294.24487 -365.94978 10901.811 1.0018598 + 389000 1365.8695 -3369.5098 649.64118 -4019.1509 728.23442 17610.492 -22360.872 299.36971 -722.6128 10915.591 1.0005951 +SHAKE stats (type/ave/delta/count) on step 390000 + 3 0.999966 4.00291e-06 1080 + 4 109.470 0.000349054 360 + 390000 1369.5844 -3390.9567 633.21243 -4024.1691 764.46619 17567.168 -22359.723 291.79897 216.86966 10755.247 1.0155124 + 391000 1373.2349 -3310.617 669.95903 -3980.576 739.94501 17636.184 -22359.518 308.73265 391.89661 10617.539 1.0286835 + 392000 1376.9594 -3297.2685 690.48807 -3987.7566 748.70526 17615.503 -22358.276 318.19291 203.26093 10792.352 1.012021 + 393000 1380.6565 -3319.349 681.60944 -4000.9584 709.73965 17643.704 -22360.953 314.10143 -618.87483 10686.155 1.0220782 + 394000 1384.379 -3354.1452 651.52152 -4005.6668 796.30745 17552.062 -22359.747 300.23622 1572.1285 10416.584 1.0485286 + 395000 1388.0833 -3358.9819 664.79836 -4023.7802 799.86008 17531.403 -22359.772 306.3545 1081.9963 10784.917 1.0127187 + 396000 1391.736 -3354.2702 666.69688 -4020.9671 784.21401 17546.747 -22357.741 307.22938 406.39085 10717.897 1.0190513 + 397000 1395.5183 -3304.5386 641.29132 -3945.8299 766.37704 17642.684 -22358.209 295.52191 1345.0285 10673.462 1.0232937 + 398000 1399.2281 -3394.2398 635.98841 -4030.2282 766.9569 17557.953 -22359.713 293.0782 -233.62424 10878.486 1.0040079 + 399000 1402.7852 -3369.1549 639.31663 -4008.4716 770.02457 17577.198 -22360.066 294.61192 11.203012 11128.327 0.98146707 +SHAKE stats (type/ave/delta/count) on step 400000 + 3 1.00001 4.20312e-06 1080 + 4 109.470 0.000350511 360 + 400000 1405.8989 -3359.5337 649.88652 -4009.4202 703.36437 17644.279 -22361.909 299.48277 -918.17582 10795.967 1.0116821 + 401000 1409.6274 -3355.4712 632.14791 -3987.6191 823.71014 17541.455 -22357.816 291.30841 983.60599 11003.778 0.99257612 + 402000 1413.2972 -3358.456 675.32553 -4033.7816 772.21732 17547.979 -22359.516 311.20566 670.8581 10633.737 1.0271165 + 403000 1417.069 -3319.9696 675.63184 -3995.6014 781.47808 17571.566 -22354.899 311.34681 904.01528 10751.452 1.0158708 + 404000 1420.9838 -3374.7191 646.78338 -4021.5025 719.40099 17616.106 -22360.823 298.05278 -565.80952 10740.224 1.0169328 + 405000 1424.7272 -3399.7014 648.86499 -4048.5664 828.21716 17478.727 -22358.814 299.01203 1197.2322 10737.456 1.017195 + 406000 1428.4925 -3385.5236 632.38654 -4017.9101 731.55362 17603.019 -22357.408 291.41838 -684.4984 10834.204 1.0081116 + 407000 1432.2326 -3277.3563 677.93308 -3955.2894 706.95648 17692.33 -22359.028 312.40728 -695.97484 11056.736 0.98782197 + 408000 1435.9353 -3367.8734 663.78549 -4031.6589 779.43147 17542.855 -22358.02 305.88774 22.60569 10976.266 0.99506394 + 409000 1439.6738 -3333.6885 661.1946 -3994.8831 759.37085 17602.035 -22360.193 304.6938 312.71843 10930.234 0.99925458 +SHAKE stats (type/ave/delta/count) on step 410000 + 3 1.00004 1.07103e-05 1080 + 4 109.470 0.000795509 360 + 410000 1443.0183 -3337.7433 664.83661 -4002.5799 707.44108 17645.194 -22359.37 306.37212 -561.47951 10725.331 1.018345 + 411000 1446.6991 -3388.6561 661.61306 -4050.2691 782.94745 17524.997 -22362.228 304.88663 562.05584 10895.066 1.0024801 + 412000 1450.3884 -3382.1659 658.10075 -4040.2666 794.60548 17518.567 -22359.208 303.26808 140.00523 10889.046 1.0030343 + 413000 1454.0497 -3375.1463 620.41148 -3995.5578 695.5319 17663.29 -22359.29 285.89999 -1420.7695 10839.266 1.0076408 + 414000 1457.8296 -3352.1275 677.03996 -4029.1675 683.67555 17646.072 -22362.278 311.99571 -1108.5655 10657.055 1.0248691 + 415000 1461.5571 -3355.0248 640.72155 -3995.7463 782.07081 17579.069 -22360.238 295.25934 817.74705 10776.825 1.0134791 + 416000 1465.0039 -3299.6307 718.55495 -4018.1856 739.00537 17599.167 -22359.821 331.12678 -408.28056 10974.076 0.99526254 + 417000 1468.1 -3377.6096 672.15282 -4049.7625 822.00518 17485.41 -22359.973 309.7436 1035.4767 10794.879 1.0117841 + 418000 1471.5714 -3422.5434 652.55582 -4075.0992 743.13484 17540.668 -22361.378 300.71285 -382.93539 10566.122 1.0336892 + 419000 1475.3069 -3336.923 620.88175 -3957.8048 693.94454 17702.198 -22357.759 286.1167 -1120.1568 10955.61 0.99694009 +SHAKE stats (type/ave/delta/count) on step 420000 + 3 1.00006 6.21551e-06 1080 + 4 109.470 0.000594085 360 + 420000 1479.0152 -3297.7118 681.23817 -3978.95 789.69351 17588.972 -22360.809 313.93034 749.97349 10863.739 1.0053709 + 421000 1482.6872 -3335.0739 649.68125 -3984.7551 732.40947 17640.78 -22359.942 299.38818 -123.85289 10911.766 1.0009458 + 422000 1486.3826 -3290.8576 710.15499 -4001.0126 751.29873 17605.116 -22359.305 327.25588 -287.86306 11041.133 0.98921795 + 423000 1489.9787 -3362.7504 645.68446 -4008.4349 729.9992 17619.145 -22360.754 297.54637 -538.69403 11020.124 0.99110383 + 424000 1493.733 -3323.3384 678.34737 -4001.6858 729.19577 17617.619 -22352.183 312.5982 -501.51374 10911.953 1.0009287 + 425000 1497.4591 -3305.1772 699.25299 -4004.4302 773.63344 17579.422 -22360.717 322.23199 559.88135 10916.658 1.0004973 + 426000 1501.0828 -3347.0156 629.87635 -3976.892 733.25772 17644.562 -22357.984 290.26163 -335.35905 10912.512 1.0008774 + 427000 1504.4725 -3366.2701 649.9709 -4016.241 745.57986 17595.625 -22359.225 299.52166 -124.24942 10816.39 1.0097719 + 428000 1507.5341 -3343.0768 644.64614 -3987.7229 743.87804 17623.728 -22358.935 297.06788 375.55574 10729.373 1.0179613 + 429000 1511.2095 -3307.9638 624.43339 -3932.3972 775.51938 17648.399 -22359.807 287.75338 641.32661 11020.242 0.99109318 +SHAKE stats (type/ave/delta/count) on step 430000 + 3 1.00005 1.73951e-05 1080 + 4 109.470 0.00203123 360 + 430000 1514.9167 -3318.047 681.53516 -3999.5821 751.55978 17604.977 -22358.5 314.0672 129.28592 10749.423 1.0160626 + 431000 1518.4775 -3308.6497 700.49387 -4009.1436 753.69713 17594.079 -22359.802 322.80382 466.52898 10764.252 1.0146628 + 432000 1522.1853 -3319.3963 658.06739 -3977.4637 731.61762 17648.488 -22360.567 303.25271 -506.152 10894.796 1.002505 + 433000 1525.8638 -3290.1502 679.79403 -3969.9442 717.61146 17670.291 -22362.336 313.26485 -416.69464 10932.386 0.99905794 + 434000 1529.7545 -3318.6452 658.07981 -3976.725 748.61142 17628.977 -22360.594 303.25843 -112.12157 10984.882 0.9942835 + 435000 1533.5893 -3405.4558 631.03721 -4036.493 741.39977 17579.08 -22360.434 290.79657 -505.13131 10976.668 0.99502752 + 436000 1537.3175 -3405.579 630.84697 -4036.4259 796.0291 17523.419 -22357.929 290.70891 51.229966 11045.844 0.98879608 + 437000 1541.0047 -3325.628 679.44845 -4005.0764 771.09343 17579.845 -22360.23 313.1056 465.42758 10834.698 1.0080657 + 438000 1544.6907 -3302.54 665.8345 -3968.3745 743.48817 17644.808 -22360.538 306.83197 157.63329 10778.079 1.0133612 + 439000 1548.4296 -3295.8822 694.12622 -3990.0084 788.55755 17579.486 -22360.626 319.86945 1166.3311 10722.995 1.0185668 +SHAKE stats (type/ave/delta/count) on step 440000 + 3 0.999994 7.64334e-06 1080 + 4 109.470 0.000521625 360 + 440000 1552.2868 -3381.9131 654.01558 -4035.9287 767.88875 17554.756 -22361.455 301.38554 -29.996074 10916.144 1.0005444 + 441000 1555.0167 -3305.8072 632.52511 -3938.3323 747.72323 17669.36 -22359.501 291.48223 109.03494 10966.23 0.99597465 + 442000 1558.7122 -3303.7364 667.11564 -3970.8521 703.94034 17682.899 -22361.298 307.42235 -534.04765 10790.526 1.0121922 + 443000 1562.4075 -3319.8085 669.07911 -3988.8876 773.34743 17594.542 -22360.216 308.32717 107.32212 11007.345 0.9922544 + 444000 1566.065 -3367.7355 644.81338 -4012.5489 787.89988 17555.603 -22359.273 297.14495 649.80933 10809.069 1.0104559 + 445000 1569.8139 -3392.2348 656.98534 -4049.2201 752.66635 17555.517 -22359.966 302.75408 -324.48838 10813.445 1.0100469 + 446000 1573.4198 -3453.1577 623.74315 -4076.9009 750.93251 17531.527 -22361.51 287.4353 -479.30687 10714.141 1.0194085 + 447000 1576.7646 -3344.6891 637.42389 -3982.1129 754.13439 17620.41 -22359.482 293.7397 -78.088762 11145.152 0.97998541 + 448000 1580.4367 -3362.7768 656.07241 -4018.8492 735.50873 17601.817 -22358.465 302.33337 -809.04002 11051.434 0.98829587 + 449000 1584.0357 -3380.5318 645.59792 -4026.1298 764.44342 17567.831 -22361.053 297.50649 328.63379 10751.366 1.015879 +SHAKE stats (type/ave/delta/count) on step 450000 + 3 0.999927 1.43313e-05 1080 + 4 109.470 0.00127493 360 + 450000 1587.2656 -3340.4951 668.66163 -4009.1567 765.24735 17579.026 -22357.465 308.13478 192.9121 10678.956 1.0227673 + 451000 1590.6959 -3354.2507 670.29656 -4024.5472 782.33099 17552.344 -22361.717 308.88819 856.82624 10675.149 1.0231321 + 452000 1594.2556 -3395.227 627.33211 -4022.5591 748.45763 17587.759 -22362.813 289.08918 148.70018 10511.375 1.0390731 + 453000 1597.935 -3351.6682 648.60424 -4000.2724 724.35234 17631.578 -22361.612 298.89187 -173.72573 10696.783 1.0210628 + 454000 1601.6662 -3388.8101 618.02396 -4006.834 712.71775 17635.653 -22360.044 284.79977 -1286.5317 10864.333 1.0053159 + 455000 1605.3756 -3356.2262 621.34641 -3977.5726 785.68734 17590.344 -22356.799 286.33083 634.72804 10873.672 1.0044525 + 456000 1609.0963 -3351.9838 636.60086 -3988.5847 745.77759 17620.497 -22357.907 293.36043 -138.18232 10947.118 0.99771345 + 457000 1612.83 -3347.1743 646.54784 -3993.7221 793.20819 17570.465 -22360.826 297.94423 576.67608 10976.079 0.99508092 + 458000 1616.5422 -3307.8645 645.32704 -3953.1915 751.95001 17642.458 -22353.313 297.38166 436.66728 10947.76 0.99765491 + 459000 1620.135 -3379.2519 625.7241 -4004.976 739.25114 17608.17 -22357.163 288.34817 -317.35607 10734.447 1.0174801 +SHAKE stats (type/ave/delta/count) on step 460000 + 3 1.00010 8.06119e-06 1080 + 4 109.470 0.00103366 360 + 460000 1624.0457 -3386.4002 639.41057 -4025.8108 744.94789 17587.793 -22361.495 294.65521 -95.281292 10817.469 1.0096712 + 461000 1627.7099 -3314.7271 676.40994 -3991.137 779.76799 17583.261 -22357.364 311.70538 1212.823 10556.535 1.034628 + 462000 1631.4394 -3327.2398 653.11512 -3980.3549 782.99342 17592.236 -22358.236 300.97059 1339.9596 10544.503 1.0358086 + 463000 1635.077 -3375.6675 661.25478 -4036.9223 798.68952 17522.564 -22361.327 304.72153 1357.9608 10584.441 1.0319002 + 464000 1638.721 -3329.7926 646.15144 -3975.944 800.75799 17579.813 -22360.166 297.76156 667.8739 10949.797 0.99746932 + 465000 1642.3212 -3352.7222 661.37065 -4014.0929 782.83785 17558.072 -22358.254 304.77493 282.32145 11084.245 0.98537043 + 466000 1646.0195 -3364.8917 615.88226 -3980.774 708.72175 17666.368 -22359.642 283.81283 -1552.9833 11383.951 0.95942844 + 467000 1649.7457 -3330.5564 649.37534 -3979.9317 752.54682 17621.202 -22358.678 299.24721 240.94946 10839.253 1.007642 + 468000 1653.4443 -3365.0825 637.88927 -4002.9718 769.17305 17582.671 -22359.861 293.95417 262.51764 10745.747 1.0164102 + 469000 1657.1821 -3387.7195 650.56483 -4038.2843 715.77862 17600.197 -22358.077 299.79535 -1305.0237 10934.69 0.99884743 +SHAKE stats (type/ave/delta/count) on step 470000 + 3 1.00001 4.38689e-06 1080 + 4 109.470 0.000400934 360 + 470000 1660.8099 -3343.0344 637.89246 -3980.9268 745.13733 17630.638 -22360.424 293.95563 420.39617 10715.771 1.0192535 + 471000 1664.5407 -3299.8838 656.68257 -3956.5664 722.3837 17675.936 -22359.859 302.61455 -249.97678 10878.199 1.0040345 + 472000 1668.2221 -3380.0825 635.30396 -4015.3865 702.22385 17636.666 -22356.763 292.76279 -1004.724 10818.838 1.0095434 + 473000 1671.8666 -3386.2306 606.86384 -3993.0944 748.77598 17615.172 -22360.297 279.65693 -301.9475 11072.055 0.98645521 + 474000 1675.497 -3382.5807 618.74449 -4001.3252 837.12179 17520.362 -22361.248 285.13181 1625.6456 10954.916 0.99700329 + 475000 1679.1341 -3428.1706 637.85995 -4066.0306 830.08573 17459.208 -22360.863 293.94065 855.29887 11034.43 0.98981887 + 476000 1682.7151 -3424.5505 654.22707 -4078.7776 828.06712 17450.333 -22361.118 301.483 667.9678 10938.425 0.99850639 + 477000 1685.5296 -3378.8536 670.19091 -4049.0445 754.33172 17552.858 -22361.549 308.83951 -316.14519 10868.553 1.0049256 + 478000 1688.5633 -3369.244 673.73353 -4042.9776 753.75728 17558.348 -22359.242 310.47203 -397.80357 10929.803 0.99929406 + 479000 1692.3179 -3381.9068 647.25569 -4029.1625 746.36922 17576.75 -22357.424 298.27043 -121.52742 10712.041 1.0196084 +SHAKE stats (type/ave/delta/count) on step 480000 + 3 1.00005 3.82080e-06 1080 + 4 109.470 0.000393474 360 + 480000 1696.0335 -3342.1732 656.26238 -3998.4356 743.46194 17617.175 -22362.663 302.42092 148.14078 10739.837 1.0169695 + 481000 1699.7779 -3363.7094 671.08369 -4034.7931 769.1033 17553.912 -22360.967 309.25092 199.97573 10830.132 1.0084906 + 482000 1702.4983 -3445.3799 638.28805 -4083.6679 815.39306 17458.385 -22360.673 294.13793 618.65758 10691.47 1.0215702 + 483000 1706.2163 -3329.7663 668.04493 -3997.8113 758.76349 17599.058 -22360.671 307.85059 262.6979 10699.328 1.0208199 + 484000 1709.8447 -3364.4607 641.85498 -4006.3157 758.57615 17591.951 -22359.7 295.78166 507.85892 10625.944 1.0278698 + 485000 1713.5842 -3318.6061 660.94339 -3979.5495 772.97414 17605.295 -22361.826 304.57804 755.20972 10708.537 1.019942 + 486000 1717.4372 -3353.0321 678.73262 -4031.7648 773.20412 17552.718 -22360.183 312.77573 508.03752 10603.48 1.0300474 + 487000 1721.1298 -3357.5085 658.65555 -4016.164 747.04916 17595.052 -22361.26 303.52375 55.505412 10793.473 1.0119159 + 488000 1724.7837 -3351.2401 639.84512 -3991.0852 771.53392 17592.117 -22358.696 294.85547 401.28734 10879.114 1.00395 + 489000 1728.4832 -3373.4271 596.03983 -3969.467 796.1425 17590.246 -22358.885 274.66897 839.48922 10915.562 1.0005978 +SHAKE stats (type/ave/delta/count) on step 490000 + 3 0.999861 6.23127e-06 1080 + 4 109.470 0.000502104 360 + 490000 1732.1708 -3397.1454 648.08029 -4045.2257 724.06293 17586.722 -22359.848 298.65042 -1074.9061 10973.062 0.99535449 + 491000 1735.8659 -3368.6083 643.9512 -4012.5595 715.71358 17625.938 -22357.08 296.74764 -868.04427 11049.65 0.98845545 + 492000 1739.4685 -3346.7122 671.05051 -4017.7627 752.50126 17581.587 -22355.988 309.23563 -336.48875 10931.017 0.99918308 + 493000 1743.2102 -3385.1294 624.74625 -4009.8756 724.34624 17622.012 -22359.101 287.89755 -474.43111 10702.337 1.0205329 + 494000 1746.8867 -3361.285 664.03473 -4025.3197 804.24147 17529.776 -22361.674 306.0026 1786.3188 10379.575 1.0522673 + 495000 1750.6918 -3379.7129 634.38429 -4014.0972 765.23265 17578.873 -22362.407 292.33899 -183.92129 10913.822 1.0007573 + 496000 1754.4089 -3344.0955 668.84368 -4012.9392 771.59993 17573.416 -22359.684 308.21867 337.42818 10878.901 1.0039697 + 497000 1758.2169 -3316.168 646.18157 -3962.3495 698.97648 17695.335 -22359.708 297.77545 -814.79486 10939.151 0.99844012 + 498000 1761.8871 -3363.0834 667.44504 -4030.5284 733.67098 17595.644 -22362.444 307.57415 -153.20983 10723.964 1.0184748 + 499000 1765.5815 -3319.657 662.55476 -3982.2117 786.92118 17580.582 -22354.011 305.32059 808.714 10911.148 1.0010025 +SHAKE stats (type/ave/delta/count) on step 500000 + 3 1.00010 3.99787e-06 1080 + 4 109.470 0.000411012 360 + 500000 1769.2594 -3372.6604 650.54503 -4023.2054 773.53406 17559.64 -22358.402 299.78623 -341.66475 11255.189 0.97040456 +Loop time of 1769.26 on 12 procs for 500000 steps with 1089 atoms -Pair time (%) = 689.742 (51.7049) -Bond time (%) = 0.54065 (0.0405286) -Kspce time (%) = 241.033 (18.0684) -Neigh time (%) = 97.2736 (7.29189) -Comm time (%) = 133.147 (9.98104) -Outpt time (%) = 0.243532 (0.0182558) -Other time (%) = 172.019 (12.895) +Performance: 48.834 ns/day, 0.491 hours/ns, 282.604 timesteps/s +93.3% CPU use with 12 MPI tasks x 1 OpenMP threads -FFT time (% of Kspce) = 31.4709 (13.0567) -FFT Gflps 3d (1d only) = 4.09323 53.1566 +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 626.96 | 675.35 | 732.52 | 104.4 | 38.17 +Bond | 0.41163 | 0.79848 | 1.2905 | 31.1 | 0.05 +Kspace | 452.16 | 513.95 | 564.29 | 130.3 | 29.05 +Neigh | 104.04 | 104.28 | 104.52 | 1.3 | 5.89 +Comm | 154.72 | 184.65 | 233.03 | 229.9 | 10.44 +Output | 0.089768 | 0.098066 | 0.098956 | 0.8 | 0.01 +Modify | 188.26 | 259.51 | 296.05 | 276.9 | 14.67 +Other | | 30.62 | | | 1.73 -Nlocal: 136.125 ave 144 max 126 min -Histogram: 1 0 0 2 0 1 2 0 0 2 -Nghost: 4189.5 ave 4223 max 4158 min -Histogram: 2 1 0 0 2 0 0 0 1 2 -Neighs: 49605.1 ave 56794 max 44488 min -Histogram: 1 1 1 2 0 1 1 0 0 1 +Nlocal: 90.7500 ave 99 max 76 min +Histogram: 1 1 0 0 0 1 4 2 1 2 +Nghost: 3716.00 ave 3750 max 3667 min +Histogram: 1 0 0 1 1 2 3 3 0 1 +Neighs: 31364.8 ave 36289 max 27059 min +Histogram: 2 0 0 2 2 3 2 0 0 1 -Total # of neighbors = 396841 -Ave neighs/atom = 364.409 -Ave special neighs/atom = 2.04959 -Neighbor list builds = 41222 -Dangerous builds = 6588 +Total # of neighbors = 376377 +Ave neighs/atom = 345.61708 +Ave special neighs/atom = 2.0495868 +Neighbor list builds = 41293 +Dangerous builds = 6761 # write_restart restart.*.lmp write_data data.*.lmp +System init for write_data ... PPPM initialization ... - G vector (1/distance) = 0.267944 - grid = 12 12 12 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.30686501 + grid = 20 20 20 stencil order = 5 - estimated absolute RMS force accuracy = 0.0256392 - estimated relative force accuracy = 7.72117e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2197 288 + estimated absolute RMS force accuracy = 0.0026750428 + estimated relative force accuracy = 8.0558119e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 4046 800 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/coul/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Total wall time: 0:42:49 diff --git a/examples/USER/fep/CH4-CF4/bar10/bar10.fep b/examples/USER/fep/CH4-CF4/bar10/bar10.fep new file mode 100644 index 0000000000..00c1def6f9 --- /dev/null +++ b/examples/USER/fep/CH4-CF4/bar10/bar10.fep @@ -0,0 +1,5003 @@ +# Time-averaged data for fix FEP +# TimeStep c_FEP[1] c_FEP[2] +0 14.2343 4.27086e-11 +100 15.0532 1.08131e-11 +200 11.581 3.65954e-09 +300 13.6553 1.12809e-10 +400 12.5493 7.21158e-10 +500 11.0059 9.60259e-09 +600 12.2368 1.21812e-09 +700 12.6058 6.56001e-10 +800 12.783 4.87256e-10 +900 16.2772 1.38776e-12 +1000 13.4229 1.66594e-10 +1100 13.1014 2.8564e-10 +1200 12.4669 8.28059e-10 +1300 16.0706 1.96267e-12 +1400 10.4473 2.45067e-08 +1500 13.2128 2.3696e-10 +1600 11.8603 2.29065e-09 +1700 12.6867 5.72675e-10 +1800 11.524 4.02679e-09 +1900 13.0045 3.36054e-10 +2000 12.1057 1.51778e-09 +2100 13.5189 1.41815e-10 +2200 15.0706 1.05034e-11 +2300 14.7986 1.65759e-11 +2400 13.9365 7.03826e-11 +2500 12.3704 9.7357e-10 +2600 8.47663 6.68212e-07 +2700 11.9752 1.88912e-09 +2800 13.297 2.05744e-10 +2900 14.0154 6.16601e-11 +3000 15.7624 3.29136e-12 +3100 12.8149 4.61895e-10 +3200 16.4747 9.96499e-13 +3300 12.8378 4.44491e-10 +3400 13.8285 8.43603e-11 +3500 11.046 8.9774e-09 +3600 11.3469 5.41958e-09 +3700 11.8427 2.35922e-09 +3800 15.9062 2.58557e-12 +3900 9.66732 9.06801e-08 +4000 16.0004 2.20765e-12 +4100 12.3025 1.09108e-09 +4200 12.4574 8.41433e-10 +4300 12.8031 4.71117e-10 +4400 13.9979 6.34977e-11 +4500 14.447 2.98944e-11 +4600 15.1398 9.3519e-12 +4700 11.9657 1.91959e-09 +4800 15.964 2.34667e-12 +4900 12.2545 1.18256e-09 +5000 10.5161 2.18368e-08 +5100 14.9372 1.31372e-11 +5200 13.3438 1.90207e-10 +5300 16.5889 8.22719e-13 +5400 13.3197 1.98077e-10 +5500 17.5706 1.58524e-13 +5600 13.9393 7.00515e-11 +5700 13.2339 2.28728e-10 +5800 16.8088 5.6895e-13 +5900 16.5015 9.52615e-13 +6000 12.5434 7.28281e-10 +6100 13.4514 1.58795e-10 +6200 10.3163 3.05293e-08 +6300 12.7208 5.40841e-10 +6400 13.7437 9.7252e-11 +6500 16.6782 7.08306e-13 +6600 14.1742 4.72393e-11 +6700 14.361 3.45337e-11 +6800 11.8591 2.2954e-09 +6900 11.5706 3.72375e-09 +7000 16.5317 9.05553e-13 +7100 13.0552 3.08659e-10 +7200 16.6121 7.91281e-13 +7300 9.97623 5.40106e-08 +7400 11.2982 5.88062e-09 +7500 12.4457 8.58068e-10 +7600 10.2614 3.34753e-08 +7700 13.2465 2.23949e-10 +7800 9.40314 1.41241e-07 +7900 11.9826 1.86586e-09 +8000 15.508 5.04275e-12 +8100 13.3514 1.87808e-10 +8200 11.2362 6.52577e-09 +8300 10.9626 1.03264e-08 +8400 13.7105 1.02829e-10 +8500 12.4667 8.28313e-10 +8600 13.97 6.65342e-11 +8700 11.0686 8.64383e-09 +8800 11.7309 2.84605e-09 +8900 12.7654 5.01933e-10 +9000 13.0549 3.08826e-10 +9100 10.9226 1.10432e-08 +9200 11.4319 4.69922e-09 +9300 12.3172 1.06435e-09 +9400 11.3483 5.40653e-09 +9500 10.3486 2.89207e-08 +9600 11.5718 3.71647e-09 +9700 12.8668 4.2339e-10 +9800 13.0718 3.00211e-10 +9900 12.0373 1.70222e-09 +10000 14.0877 5.46182e-11 +10100 13.7531 9.57449e-11 +10200 13.0282 3.22984e-10 +10300 11.9872 1.85143e-09 +10400 7.33 4.57308e-06 +10500 13.5355 1.37923e-10 +10600 13.6224 1.19201e-10 +10700 12.3873 9.46296e-10 +10800 12.8833 4.11812e-10 +10900 12.8184 4.59166e-10 +11000 12.6042 6.57673e-10 +11100 14.0433 5.88422e-11 +11200 11.0105 9.52867e-09 +11300 13.0106 3.32644e-10 +11400 14.0831 5.5042e-11 +11500 12.1287 1.46024e-09 +11600 12.8283 4.51605e-10 +11700 14.1384 5.01679e-11 +11800 13.9741 6.60874e-11 +11900 10.6753 1.67204e-08 +12000 14.4684 2.88391e-11 +12100 10.0002 5.18784e-08 +12200 8.76681 4.10697e-07 +12300 10.9884 9.88823e-09 +12400 13.7907 8.98859e-11 +12500 10.853 1.24093e-08 +12600 17.4667 1.88712e-13 +12700 11.7131 2.93229e-09 +12800 12.1662 1.37127e-09 +12900 12.6282 6.31819e-10 +13000 13.0308 3.21583e-10 +13100 12.6655 5.93489e-10 +13200 12.7172 5.44127e-10 +13300 14.6397 2.16386e-11 +13400 12.8684 4.2228e-10 +13500 13.3317 1.9413e-10 +13600 15.0075 1.16758e-11 +13700 14.416 3.14903e-11 +13800 12.4572 8.41594e-10 +13900 10.6493 1.74644e-08 +14000 10.3602 2.83628e-08 +14100 12.1913 1.31478e-09 +14200 10.1325 4.15566e-08 +14300 14.0605 5.7171e-11 +14400 10.923 1.1035e-08 +14500 12.0989 1.53522e-09 +14600 13.7048 1.03818e-10 +14700 11.979 1.87712e-09 +14800 15.183 8.69788e-12 +14900 13.4375 1.62559e-10 +15000 16.1039 1.85607e-12 +15100 12.0437 1.68418e-09 +15200 15.2406 7.89702e-12 +15300 13.3155 1.99475e-10 +15400 14.1085 5.27439e-11 +15500 15.9981 2.2163e-12 +15600 12.3124 1.07295e-09 +15700 12.5759 6.89709e-10 +15800 12.7314 5.31345e-10 +15900 10.8203 1.31097e-08 +16000 12.2154 1.26273e-09 +16100 12.0466 1.67587e-09 +16200 12.3865 9.47579e-10 +16300 17.6886 1.30053e-13 +16400 14.8716 1.46645e-11 +16500 18.3459 4.31816e-14 +16600 14.1608 4.83127e-11 +16700 11.2656 6.21163e-09 +16800 14.3914 3.28147e-11 +16900 12.057 1.64698e-09 +17000 11.4192 4.80098e-09 +17100 13.3566 1.86185e-10 +17200 14.2158 4.40589e-11 +17300 17.9236 8.76957e-14 +17400 11.3909 5.03425e-09 +17500 15.8121 3.02773e-12 +17600 12.3832 9.52947e-10 +17700 15.8258 2.95913e-12 +17800 11.156 7.46449e-09 +17900 14.4731 2.86147e-11 +18000 10.5847 1.94648e-08 +18100 10.2476 3.42585e-08 +18200 12.2936 1.10736e-09 +18300 13.7149 1.02078e-10 +18400 12.4881 7.99086e-10 +18500 13.77 9.30649e-11 +18600 10.6531 1.7353e-08 +18700 17.7966 1.08502e-13 +18800 16.4275 1.0785e-12 +18900 12.2474 1.19656e-09 +19000 13.242 2.25622e-10 +19100 12.3459 1.01446e-09 +19200 13.9165 7.27869e-11 +19300 15.4222 5.82326e-12 +19400 14.4554 2.94741e-11 +19500 14.6118 2.2674e-11 +19600 12.581 6.8386e-10 +19700 9.38601 1.45359e-07 +19800 10.5079 2.21397e-08 +19900 11.9607 1.93571e-09 +20000 12.8171 4.60197e-10 +20100 12.8901 4.07178e-10 +20200 10.2086 3.65759e-08 +20300 11.8116 2.48557e-09 +20400 11.3036 5.82805e-09 +20500 10.6227 1.8261e-08 +20600 14.3488 3.52492e-11 +20700 13.0543 3.09153e-10 +20800 13.2265 2.31589e-10 +20900 14.7795 1.71151e-11 +21000 10.0153 5.05851e-08 +21100 13.8624 7.96959e-11 +21200 14.6835 2.01058e-11 +21300 12.0178 1.75878e-09 +21400 13.3473 1.89098e-10 +21500 14.8577 1.50108e-11 +21600 12.1971 1.30192e-09 +21700 11.6916 3.04002e-09 +21800 12.8467 4.3792e-10 +21900 12.4971 7.87208e-10 +22000 16.4565 1.02729e-12 +22100 13.6296 1.17776e-10 +22200 16.4725 1.00019e-12 +22300 12.1739 1.35371e-09 +22400 17.5792 1.5626e-13 +22500 14.2532 4.13781e-11 +22600 7.16295 6.05214e-06 +22700 13.956 6.81191e-11 +22800 15.4938 5.16422e-12 +22900 12.7012 5.58975e-10 +23000 15.6536 3.94981e-12 +23100 12.5432 7.28558e-10 +23200 13.5042 1.45356e-10 +23300 16.7709 6.06279e-13 +23400 15.7967 3.10718e-12 +23500 12.7934 4.78859e-10 +23600 13.9694 6.66055e-11 +23700 14.6341 2.18421e-11 +23800 13.8486 8.1571e-11 +23900 14.0802 5.53051e-11 +24000 14.5028 2.72231e-11 +24100 13.0165 3.29375e-10 +24200 12.9267 3.82893e-10 +24300 13.5374 1.37476e-10 +24400 13.1802 2.50297e-10 +24500 11.4964 4.21776e-09 +24600 13.8154 8.62391e-11 +24700 14.3307 3.6333e-11 +24800 13.4658 1.55005e-10 +24900 12.6899 5.69673e-10 +25000 11.6842 3.07767e-09 +25100 14.3425 3.56196e-11 +25200 14.3212 3.69199e-11 +25300 15.2802 7.38997e-12 +25400 13.0653 3.03469e-10 +25500 16.7346 6.44339e-13 +25600 14.5342 2.58254e-11 +25700 15.3564 6.50253e-12 +25800 12.6579 6.01068e-10 +25900 10.3301 2.98325e-08 +26000 20.0167 2.61922e-15 +26100 9.86597 6.49823e-08 +26200 15.0345 1.11584e-11 +26300 11.706 2.96745e-09 +26400 13.3625 1.84343e-10 +26500 8.14164 1.17205e-06 +26600 12.6475 6.11602e-10 +26700 12.2936 1.10747e-09 +26800 12.5674 6.99634e-10 +26900 13.5884 1.26212e-10 +27000 13.7866 9.05028e-11 +27100 12.7189 5.42637e-10 +27200 10.3578 2.84802e-08 +27300 9.78406 7.45542e-08 +27400 12.1178 1.48714e-09 +27500 13.0802 2.96001e-10 +27600 12.1162 1.49128e-09 +27700 16.5234 9.18258e-13 +27800 11.3099 5.76692e-09 +27900 13.545 1.35726e-10 +28000 13.5903 1.25804e-10 +28100 12.3845 9.50729e-10 +28200 13.0198 3.27533e-10 +28300 11.1855 7.10519e-09 +28400 13.007 3.34665e-10 +28500 12.4458 8.57958e-10 +28600 13.9167 7.27671e-11 +28700 11.4611 4.47493e-09 +28800 9.5488 1.10624e-07 +28900 12.5579 7.10889e-10 +29000 12.3632 9.85387e-10 +29100 14.1978 4.54082e-11 +29200 14.719 1.89417e-11 +29300 14.9128 1.36867e-11 +29400 11.8217 2.4438e-09 +29500 13.4808 1.51171e-10 +29600 12.3655 9.81534e-10 +29700 16.3407 1.2475e-12 +29800 12.394 9.35708e-10 +29900 14.2994 3.82935e-11 +30000 13.6872 1.06925e-10 +30100 12.4618 8.35153e-10 +30200 12.4267 8.8576e-10 +30300 11.7385 2.80984e-09 +30400 10.3458 2.90573e-08 +30500 13.0049 3.35831e-10 +30600 11.2606 6.26407e-09 +30700 14.0061 6.26342e-11 +30800 13.6467 1.14436e-10 +30900 13.2753 2.13364e-10 +31000 13.6254 1.18599e-10 +31100 12.5696 6.97039e-10 +31200 11.4166 4.82177e-09 +31300 12.4472 8.55918e-10 +31400 14.6211 2.23234e-11 +31500 12.9811 3.49547e-10 +31600 11.8947 2.16236e-09 +31700 14.66 2.0913e-11 +31800 12.778 4.91361e-10 +31900 13.7302 9.94796e-11 +32000 13.6195 1.19784e-10 +32100 12.1261 1.4667e-09 +32200 11.6024 3.53072e-09 +32300 11.919 2.07592e-09 +32400 13.3531 1.87264e-10 +32500 13.647 1.14389e-10 +32600 14.5289 2.60579e-11 +32700 12.0731 1.60305e-09 +32800 13.341 1.91115e-10 +32900 11.3853 5.08169e-09 +33000 11.2403 6.4811e-09 +33100 11.6427 3.29951e-09 +33200 12.5628 7.05048e-10 +33300 13.8614 7.98335e-11 +33400 13.7602 9.46053e-11 +33500 13.0182 3.28425e-10 +33600 10.8276 1.29507e-08 +33700 10.5096 2.20746e-08 +33800 11.5723 3.71316e-09 +33900 11.8209 2.44718e-09 +34000 12.3198 1.05976e-09 +34100 13.8364 8.32572e-11 +34200 14.3537 3.49609e-11 +34300 13.9298 7.11809e-11 +34400 13.2453 2.24409e-10 +34500 12.7077 5.52937e-10 +34600 12.0502 1.6659e-09 +34700 10.334 2.96382e-08 +34800 13.8162 8.61168e-11 +34900 11.1987 6.94931e-09 +35000 11.9091 2.11058e-09 +35100 12.922 3.85973e-10 +35200 14.4931 2.76682e-11 +35300 12.415 9.03386e-10 +35400 14.4435 3.00692e-11 +35500 11.1763 7.21493e-09 +35600 13.9591 6.7763e-11 +35700 8.78491 3.98415e-07 +35800 18.2378 5.17679e-14 +35900 14.5678 2.44129e-11 +36000 13.5796 1.2808e-10 +36100 14.2128 4.42823e-11 +36200 13.6765 1.08863e-10 +36300 13.4145 1.68959e-10 +36400 13.6532 1.13204e-10 +36500 12.1181 1.48656e-09 +36600 11.576 3.6903e-09 +36700 13.742 9.75409e-11 +36800 15.4043 6.00118e-12 +36900 10.6998 1.6046e-08 +37000 12.5736 6.92307e-10 +37100 10.7606 1.4491e-08 +37200 14.5357 2.57612e-11 +37300 11.7835 2.60565e-09 +37400 13.558 1.32795e-10 +37500 12.1048 1.51999e-09 +37600 14.7053 1.93842e-11 +37700 16.0293 2.10345e-12 +37800 13.7173 1.01656e-10 +37900 13.8303 8.41054e-11 +38000 11.0599 8.77065e-09 +38100 12.4186 8.97963e-10 +38200 13.9858 6.48027e-11 +38300 15.1787 8.76129e-12 +38400 14.366 3.42474e-11 +38500 9.77858 7.52426e-08 +38600 13.3057 2.02781e-10 +38700 12.2048 1.28523e-09 +38800 15.5311 4.85102e-12 +38900 12.5399 7.32583e-10 +39000 12.6162 6.44636e-10 +39100 17.6544 1.37744e-13 +39200 14.1041 5.31357e-11 +39300 17.0363 3.88424e-13 +39400 14.2577 4.10693e-11 +39500 13.6062 1.22486e-10 +39600 13.614 1.20896e-10 +39700 12.3315 1.03912e-09 +39800 14.2647 4.05874e-11 +39900 13.5361 1.37779e-10 +40000 10.2972 3.15272e-08 +40100 13.8191 8.57043e-11 +40200 13.6736 1.09404e-10 +40300 15.2452 7.83591e-12 +40400 13.4522 1.58584e-10 +40500 12.8001 4.73535e-10 +40600 10.6652 1.70056e-08 +40700 11.4946 4.23004e-09 +40800 11.0181 9.40747e-09 +40900 13.6379 1.16154e-10 +41000 15.3292 6.80702e-12 +41100 13.9841 6.4989e-11 +41200 13.2129 2.36941e-10 +41300 14.958 1.26874e-11 +41400 12.853 4.33318e-10 +41500 13.2816 2.11149e-10 +41600 13.3166 1.991e-10 +41700 12.7587 5.07548e-10 +41800 15.7291 3.48012e-12 +41900 12.3914 9.39834e-10 +42000 14.3133 3.7408e-11 +42100 14.1935 4.57394e-11 +42200 13.1557 2.60791e-10 +42300 14.7849 1.69616e-11 +42400 14.2494 4.16443e-11 +42500 14.0897 5.44339e-11 +42600 15.0151 1.15281e-11 +42700 13.9454 6.93445e-11 +42800 14.9234 1.34453e-11 +42900 12.6305 6.29339e-10 +43000 12.7204 5.41249e-10 +43100 13.7515 9.60024e-11 +43200 10.9078 1.13207e-08 +43300 10.1395 4.10694e-08 +43400 13.9965 6.36456e-11 +43500 14.0906 5.43503e-11 +43600 13.7621 9.43107e-11 +43700 14.4082 3.19066e-11 +43800 13.4678 1.54496e-10 +43900 13.8666 7.9136e-11 +44000 13.5144 1.42892e-10 +44100 14.8597 1.49607e-11 +44200 10.653 1.73551e-08 +44300 13.6729 1.09517e-10 +44400 13.0289 3.22578e-10 +44500 12.109 1.50926e-09 +44600 13.9174 7.26773e-11 +44700 12.6725 5.86559e-10 +44800 11.1041 8.14395e-09 +44900 12.0524 1.65969e-09 +45000 13.7691 9.32042e-11 +45100 12.533 7.41205e-10 +45200 16.4511 1.03666e-12 +45300 13.296 2.06093e-10 +45400 12.6499 6.09182e-10 +45500 11.8223 2.44127e-09 +45600 10.7632 1.44272e-08 +45700 8.27557 9.36232e-07 +45800 15.2503 7.77013e-12 +45900 11.8531 2.31852e-09 +46000 11.4656 4.44144e-09 +46100 12.2315 1.22901e-09 +46200 13.8051 8.77409e-11 +46300 14.941 1.30525e-11 +46400 14.7353 1.84329e-11 +46500 11.9858 1.8559e-09 +46600 12.8855 4.10314e-10 +46700 10.7857 1.38929e-08 +46800 15.2819 7.36872e-12 +46900 14.7083 1.92854e-11 +47000 12.871 4.20435e-10 +47100 13.2557 2.20501e-10 +47200 13.4766 1.52244e-10 +47300 13.4198 1.67447e-10 +47400 14.4163 3.14757e-11 +47500 13.5285 1.3954e-10 +47600 18.5315 3.16275e-14 +47700 10.3721 2.78045e-08 +47800 12.9213 3.864e-10 +47900 22.4835 4.17939e-17 +48000 13.0774 2.9737e-10 +48100 11.883 2.20493e-09 +48200 13.6689 1.10253e-10 +48300 10.981 1.00124e-08 +48400 14.4598 2.92602e-11 +48500 13.5191 1.41762e-10 +48600 14.0368 5.94844e-11 +48700 12.1554 1.39638e-09 +48800 13.7129 1.0242e-10 +48900 11.876 2.23114e-09 +49000 15.1161 9.73111e-12 +49100 11.1264 7.84477e-09 +49200 8.04287 1.38323e-06 +49300 15.5799 4.46987e-12 +49400 9.64213 9.45931e-08 +49500 14.6725 2.04791e-11 +49600 10.0004 5.18649e-08 +49700 11.9268 2.04894e-09 +49800 11.3663 5.24626e-09 +49900 12.4321 8.77902e-10 +50000 13.4503 1.59108e-10 +50100 15.0687 1.0537e-11 +50200 11.6533 3.24149e-09 +50300 11.6732 3.13527e-09 +50400 13.2096 2.38248e-10 +50500 11.6882 3.05736e-09 +50600 13.1395 2.67977e-10 +50700 10.9516 1.05185e-08 +50800 14.5512 2.51024e-11 +50900 8.06039 1.34318e-06 +51000 15.4655 5.41579e-12 +51100 12.9454 3.71086e-10 +51200 10.6925 1.62425e-08 +51300 14.8272 1.57985e-11 +51400 10.5708 1.9921e-08 +51500 15.3657 6.40271e-12 +51600 15.5279 4.87756e-12 +51700 11.9618 1.93218e-09 +51800 12.2444 1.20262e-09 +51900 12.7411 5.22767e-10 +52000 15.571 4.53685e-12 +52100 12.1816 1.33624e-09 +52200 14.8137 1.61593e-11 +52300 12.7405 5.23334e-10 +52400 13.4012 1.72758e-10 +52500 14.5805 2.38961e-11 +52600 12.6074 6.54177e-10 +52700 12.3192 1.06078e-09 +52800 15.6158 4.20895e-12 +52900 14.556 2.49001e-11 +53000 14.9556 1.27371e-11 +53100 14.8536 1.51138e-11 +53200 11.7312 2.84467e-09 +53300 11.721 2.8936e-09 +53400 10.4732 2.34647e-08 +53500 11.2168 6.74081e-09 +53600 13.2988 2.05146e-10 +53700 9.41536 1.38377e-07 +53800 15.0227 1.13818e-11 +53900 14.4001 3.23439e-11 +54000 14.3278 3.65111e-11 +54100 14.5427 2.54607e-11 +54200 13.1941 2.44535e-10 +54300 12.1406 1.43133e-09 +54400 18.3504 4.28572e-14 +54500 14.1907 4.59539e-11 +54600 13.9602 6.76392e-11 +54700 14.0528 5.79109e-11 +54800 15.7651 3.27646e-12 +54900 11.4763 4.36185e-09 +55000 10.9723 1.01585e-08 +55100 11.6222 3.41535e-09 +55200 13.8852 7.67076e-11 +55300 11.9231 2.0615e-09 +55400 13.5829 1.27377e-10 +55500 9.79636 7.30307e-08 +55600 18.2838 4.7926e-14 +55700 13.1133 2.80013e-10 +55800 13.9649 6.71144e-11 +55900 11.9508 1.96788e-09 +56000 13.386 1.77206e-10 +56100 13.5185 1.41903e-10 +56200 16.0463 2.04411e-12 +56300 11.2093 6.82682e-09 +56400 14.845 1.53347e-11 +56500 16.5478 8.814e-13 +56600 12.8678 4.22658e-10 +56700 14.4049 3.20843e-11 +56800 11.3123 5.7433e-09 +56900 13.3028 2.0377e-10 +57000 13.5511 1.34354e-10 +57100 14.1455 4.95718e-11 +57200 8.74473 4.26194e-07 +57300 13.4769 1.52169e-10 +57400 13.277 2.12789e-10 +57500 15.7572 3.31999e-12 +57600 12.8329 4.48154e-10 +57700 16.7189 6.61514e-13 +57800 18.2263 5.27714e-14 +57900 8.06968 1.32242e-06 +58000 12.3212 1.05735e-09 +58100 10.7293 1.52721e-08 +58200 12.4251 8.88251e-10 +58300 12.3173 1.06424e-09 +58400 10.2055 3.67652e-08 +58500 14.1721 4.74043e-11 +58600 14.8058 1.6375e-11 +58700 10.0494 4.77731e-08 +58800 15.1631 8.99411e-12 +58900 16.5582 8.66222e-13 +59000 13.7773 9.19279e-11 +59100 12.8911 4.06499e-10 +59200 12.409 9.12555e-10 +59300 12.9863 3.46507e-10 +59400 10.7002 1.60364e-08 +59500 13.2231 2.32909e-10 +59600 13.2837 2.10412e-10 +59700 12.2661 1.15973e-09 +59800 10.9643 1.02967e-08 +59900 13.5597 1.32423e-10 +60000 13.2197 2.34244e-10 +60100 10.9982 9.72652e-09 +60200 11.7319 2.84118e-09 +60300 13.8599 8.00325e-11 +60400 12.0406 1.69271e-09 +60500 9.80721 7.1714e-08 +60600 11.821 2.44689e-09 +60700 10.9631 1.03166e-08 +60800 8.50381 6.38429e-07 +60900 15.1676 8.92586e-12 +61000 11.1953 6.98931e-09 +61100 9.91882 5.94701e-08 +61200 14.6351 2.1807e-11 +61300 13.8055 8.76847e-11 +61400 13.1942 2.44494e-10 +61500 11.5492 3.86e-09 +61600 13.38 1.79e-10 +61700 15.2353 7.96738e-12 +61800 12.4693 8.24757e-10 +61900 12.4057 9.17582e-10 +62000 12.0475 1.67346e-09 +62100 12.9905 3.44031e-10 +62200 14.5059 2.70824e-11 +62300 12.6634 5.95531e-10 +62400 12.8741 4.18214e-10 +62500 15.2343 7.98045e-12 +62600 12.6187 6.41865e-10 +62700 11.5859 3.62965e-09 +62800 13.8762 7.7879e-11 +62900 11.7152 2.92189e-09 +63000 11.2152 6.75934e-09 +63100 11.1213 7.91211e-09 +63200 12.9213 3.86411e-10 +63300 12.3505 1.00665e-09 +63400 9.76049 7.75602e-08 +63500 13.963 6.73273e-11 +63600 13.7917 8.97294e-11 +63700 13.5974 1.24315e-10 +63800 12.4306 8.80046e-10 +63900 14.0497 5.82108e-11 +64000 14.0915 5.42702e-11 +64100 12.2817 1.12981e-09 +64200 10.9573 1.04185e-08 +64300 11.4496 4.56214e-09 +64400 12.8141 4.62558e-10 +64500 12.5342 7.39666e-10 +64600 11.459 4.4908e-09 +64700 10.2103 3.64715e-08 +64800 13.1487 2.63872e-10 +64900 15.3469 6.60761e-12 +65000 13.1527 2.62097e-10 +65100 15.4676 5.39617e-12 +65200 13.1715 2.53963e-10 +65300 13.0772 2.97464e-10 +65400 13.9236 7.19261e-11 +65500 11.7989 2.53937e-09 +65600 13.6575 1.12389e-10 +65700 12.9033 3.98225e-10 +65800 13.2729 2.14234e-10 +65900 11.9531 1.96048e-09 +66000 13.8133 8.65409e-11 +66100 13.9651 6.70836e-11 +66200 8.61539 5.29452e-07 +66300 13.5642 1.31441e-10 +66400 12.2445 1.20254e-09 +66500 12.5786 6.8659e-10 +66600 11.0997 8.20406e-09 +66700 11.251 6.36529e-09 +66800 9.61218 9.94666e-08 +66900 17.5363 1.67907e-13 +67000 12.2637 1.16428e-09 +67100 15.119 9.68448e-12 +67200 13.6232 1.19047e-10 +67300 14.1743 4.72357e-11 +67400 14.5714 2.4264e-11 +67500 15.5621 4.60547e-12 +67600 13.652 1.13437e-10 +67700 10.9305 1.08964e-08 +67800 14.5544 2.49647e-11 +67900 12.7176 5.43755e-10 +68000 13.2798 2.11768e-10 +68100 10.4022 2.64355e-08 +68200 14.045 5.86766e-11 +68300 12.0543 1.6544e-09 +68400 12.7282 5.34181e-10 +68500 8.51683 6.24633e-07 +68600 12.9735 3.54034e-10 +68700 15.5852 4.43031e-12 +68800 12.2067 1.28111e-09 +68900 10.8419 1.26427e-08 +69000 10.9302 1.09024e-08 +69100 10.1306 4.16859e-08 +69200 12.5421 7.29905e-10 +69300 12.7627 5.04132e-10 +69400 13.1574 2.60027e-10 +69500 14.381 3.33931e-11 +69600 14.5618 2.46564e-11 +69700 15.3789 6.26201e-12 +69800 13.4975 1.46987e-10 +69900 13.7734 9.25308e-11 +70000 14.0122 6.19918e-11 +70100 14.0371 5.94608e-11 +70200 13.1188 2.77438e-10 +70300 14.7338 1.84773e-11 +70400 14.2004 4.52112e-11 +70500 11.4229 4.77061e-09 +70600 12.4576 8.41026e-10 +70700 12.9032 3.98317e-10 +70800 9.66869 9.04727e-08 +70900 15.6026 4.30284e-12 +71000 16.1394 1.74879e-12 +71100 13.631 1.17491e-10 +71200 13.0505 3.11103e-10 +71300 14.3284 3.64761e-11 +71400 12.0734 1.60211e-09 +71500 13.1954 2.43967e-10 +71600 15.5007 5.10466e-12 +71700 13.707 1.03444e-10 +71800 9.97012 5.45668e-08 +71900 14.7168 1.90122e-11 +72000 14.9063 1.38364e-11 +72100 12.6561 6.02846e-10 +72200 12.8458 4.38562e-10 +72300 12.4146 9.0396e-10 +72400 14.1746 4.72131e-11 +72500 13.8917 7.58732e-11 +72600 14.0917 5.42528e-11 +72700 13.5349 1.38049e-10 +72800 14.3311 3.63082e-11 +72900 14.8862 1.43106e-11 +73000 18.6324 2.6703e-14 +73100 13.6915 1.06155e-10 +73200 15.1178 9.70399e-12 +73300 8.08352 1.29208e-06 +73400 11.0005 9.69026e-09 +73500 14.5235 2.62944e-11 +73600 15.3378 6.70931e-12 +73700 15.9064 2.58499e-12 +73800 9.42612 1.35902e-07 +73900 14.4931 2.76709e-11 +74000 11.0845 8.41639e-09 +74100 13.9967 6.36212e-11 +74200 15.1032 9.94417e-12 +74300 13.0742 2.98979e-10 +74400 12.1669 1.36972e-09 +74500 15.0498 1.08763e-11 +74600 13.5521 1.34136e-10 +74700 13.4107 1.70028e-10 +74800 14.4189 3.13383e-11 +74900 18.8563 1.83443e-14 +75000 12.094 1.54772e-09 +75100 13.7535 9.567e-11 +75200 11.4665 4.43409e-09 +75300 9.56523 1.07617e-07 +75400 11.3863 5.07274e-09 +75500 13.4018 1.72577e-10 +75600 15.6496 3.97656e-12 +75700 13.995 6.3808e-11 +75800 15.8815 2.69505e-12 +75900 16.0013 2.20449e-12 +76000 14.2882 3.90215e-11 +76100 12.0779 1.59012e-09 +76200 16.8395 5.40413e-13 +76300 12.928 3.82094e-10 +76400 14.8013 1.65008e-11 +76500 13.5712 1.29897e-10 +76600 12.534 7.39955e-10 +76700 8.21184 1.04185e-06 +76800 12.3413 1.02229e-09 +76900 15.7529 3.34387e-12 +77000 15.2515 7.75362e-12 +77100 13.591 1.25646e-10 +77200 12.8663 4.23715e-10 +77300 11.7147 2.92412e-09 +77400 14.4197 3.12934e-11 +77500 11.7999 2.53474e-09 +77600 12.6852 5.7421e-10 +77700 12.4609 8.36427e-10 +77800 12.8791 4.14753e-10 +77900 11.0869 8.38232e-09 +78000 13.4312 1.64272e-10 +78100 11.1409 7.65691e-09 +78200 13.7492 9.63679e-11 +78300 11.9977 1.81919e-09 +78400 12.2995 1.09648e-09 +78500 11.9266 2.04945e-09 +78600 15.3386 6.69965e-12 +78700 12.6274 6.32636e-10 +78800 13.2657 2.16846e-10 +78900 13.267 2.16366e-10 +79000 11.631 3.36522e-09 +79100 11.1451 7.60275e-09 +79200 12.9749 3.53152e-10 +79300 11.9975 1.81985e-09 +79400 12.2889 1.11622e-09 +79500 17.7621 1.14964e-13 +79600 11.6183 3.43776e-09 +79700 10.1868 3.7938e-08 +79800 12.4935 7.91904e-10 +79900 15.1111 9.81261e-12 +80000 12.1379 1.43795e-09 +80100 14.6845 2.00697e-11 +80200 13.5708 1.29975e-10 +80300 14.2863 3.91445e-11 +80400 11.0067 9.58893e-09 +80500 16.1089 1.84052e-12 +80600 10.6567 1.72481e-08 +80700 11.7491 2.76054e-09 +80800 14.0567 5.75303e-11 +80900 11.7256 2.87147e-09 +81000 10.087 4.48516e-08 +81100 14.0502 5.81669e-11 +81200 9.79352 7.33795e-08 +81300 11.5135 4.09819e-09 +81400 12.2624 1.16688e-09 +81500 11.8796 2.21775e-09 +81600 12.0022 1.80536e-09 +81700 11.8733 2.24143e-09 +81800 15.2181 8.20135e-12 +81900 14.7985 1.6579e-11 +82000 13.9394 7.00409e-11 +82100 15.6745 3.81422e-12 +82200 15.5927 4.37466e-12 +82300 10.8509 1.24539e-08 +82400 15.5802 4.46763e-12 +82500 14.3371 3.59459e-11 +82600 14.9744 1.2343e-11 +82700 13.562 1.31924e-10 +82800 12.2309 1.23027e-09 +82900 12.6826 5.76697e-10 +83000 10.5136 2.19297e-08 +83100 12.1836 1.33186e-09 +83200 12.3728 9.69725e-10 +83300 12.1005 1.53114e-09 +83400 23.9166 3.77675e-18 +83500 13.3792 1.79253e-10 +83600 13.2188 2.34597e-10 +83700 15.0086 1.16534e-11 +83800 11.8764 2.22945e-09 +83900 14.173 4.73348e-11 +84000 15.1246 9.59341e-12 +84100 13.4294 1.64786e-10 +84200 14.5703 2.43076e-11 +84300 12.7198 5.41807e-10 +84400 12.479 8.11422e-10 +84500 11.8904 2.17786e-09 +84600 13.5872 1.26462e-10 +84700 14.1671 4.78083e-11 +84800 9.41857 1.37633e-07 +84900 11.038 9.09971e-09 +85000 14.3197 3.70124e-11 +85100 12.7009 5.59234e-10 +85200 14.377 3.36192e-11 +85300 10.784 1.39328e-08 +85400 13.9393 7.00523e-11 +85500 7.25214 5.21117e-06 +85600 14.1523 4.90096e-11 +85700 13.474 1.52887e-10 +85800 13.859 8.01618e-11 +85900 11.7517 2.7485e-09 +86000 14.3509 3.5124e-11 +86100 12.7796 4.90072e-10 +86200 11.0182 9.40669e-09 +86300 15.4979 5.12928e-12 +86400 14.9649 1.25409e-11 +86500 11.2857 6.00516e-09 +86600 13.4319 1.64084e-10 +86700 14.9406 1.30612e-11 +86800 11.8865 2.1923e-09 +86900 10.6589 1.7186e-08 +87000 12.8961 4.03069e-10 +87100 14.1203 5.17151e-11 +87200 10.1224 4.22658e-08 +87300 11.9878 1.84951e-09 +87400 11.4657 4.44029e-09 +87500 14.1183 5.18893e-11 +87600 11.169 7.30443e-09 +87700 14.4453 2.99789e-11 +87800 14.7321 1.85304e-11 +87900 13.3554 1.86566e-10 +88000 14.9378 1.31245e-11 +88100 14.8121 1.62027e-11 +88200 14.7839 1.69888e-11 +88300 13.7809 9.13819e-11 +88400 11.9319 2.0313e-09 +88500 14.1733 4.73105e-11 +88600 13.4517 1.58736e-10 +88700 11.6777 3.11181e-09 +88800 15.007 1.16849e-11 +88900 12.8139 4.62701e-10 +89000 14.6136 2.26045e-11 +89100 9.70231 8.55106e-08 +89200 10.4796 2.32163e-08 +89300 12.498 7.8595e-10 +89400 15.6751 3.81003e-12 +89500 12.0112 1.77853e-09 +89600 12.4548 8.45054e-10 +89700 12.9698 3.56186e-10 +89800 11.464 4.45287e-09 +89900 12.6128 6.48256e-10 +90000 13.7728 9.26201e-11 +90100 12.8303 4.50109e-10 +90200 14.0734 5.59417e-11 +90300 16.2827 1.37502e-12 +90400 13.2807 2.11462e-10 +90500 15.223 8.13367e-12 +90600 10.4087 2.61492e-08 +90700 12.2433 1.20499e-09 +90800 11.7068 2.96339e-09 +90900 12.7102 5.50602e-10 +91000 12.2009 1.29363e-09 +91100 14.1145 5.22208e-11 +91200 15.1094 9.84132e-12 +91300 22.1984 6.74286e-17 +91400 13.514 1.42975e-10 +91500 12.978 3.51347e-10 +91600 12.5485 7.22134e-10 +91700 13.0604 3.06009e-10 +91800 14.6328 2.18887e-11 +91900 13.519 1.41793e-10 +92000 12.9751 3.53042e-10 +92100 10.6545 1.73124e-08 +92200 9.46951 1.26362e-07 +92300 13.0749 2.98635e-10 +92400 10.7529 1.46795e-08 +92500 10.5039 2.22891e-08 +92600 14.8602 1.49472e-11 +92700 12.2554 1.18061e-09 +92800 12.0634 1.62933e-09 +92900 12.5857 6.78431e-10 +93000 15.2136 8.26275e-12 +93100 11.8633 2.27935e-09 +93200 10.5382 2.10408e-08 +93300 10.9789 1.00471e-08 +93400 14.0427 5.89008e-11 +93500 12.996 3.40881e-10 +93600 17.344 2.31821e-13 +93700 13.7181 1.01527e-10 +93800 14.6332 2.18749e-11 +93900 12.8414 4.41785e-10 +94000 10.0898 4.46396e-08 +94100 14.8837 1.43696e-11 +94200 11.5605 3.78747e-09 +94300 11.7221 2.88834e-09 +94400 10.4429 2.46901e-08 +94500 14.0984 5.36455e-11 +94600 14.9682 1.24715e-11 +94700 14.0535 5.78451e-11 +94800 12.7568 5.09219e-10 +94900 11.8826 2.20652e-09 +95000 10.7103 1.5767e-08 +95100 13.342 1.90795e-10 +95200 14.5481 2.52296e-11 +95300 8.99683 2.79226e-07 +95400 11.9314 2.03298e-09 +95500 9.54738 1.10888e-07 +95600 13.3376 1.92195e-10 +95700 10.64 1.77382e-08 +95800 11.1448 7.60666e-09 +95900 12.5579 7.10861e-10 +96000 12.6001 6.62304e-10 +96100 13.1387 2.68342e-10 +96200 12.7398 5.23949e-10 +96300 11.07 8.62323e-09 +96400 10.6828 1.651e-08 +96500 14.2714 4.01354e-11 +96600 12.9744 3.53461e-10 +96700 13.6496 1.13896e-10 +96800 11.3447 5.43971e-09 +96900 12.0636 1.62875e-09 +97000 12.6925 5.67163e-10 +97100 15.1241 9.60162e-12 +97200 15.7647 3.27823e-12 +97300 15.1742 8.82776e-12 +97400 14.001 6.31725e-11 +97500 14.0603 5.71894e-11 +97600 15.2555 7.70188e-12 +97700 10.8906 1.16512e-08 +97800 11.7124 2.93554e-09 +97900 12.5348 7.38892e-10 +98000 14.6203 2.23525e-11 +98100 15.4234 5.81148e-12 +98200 11.6078 3.49893e-09 +98300 15.3252 6.85193e-12 +98400 11.8953 2.16009e-09 +98500 14.4668 2.89166e-11 +98600 11.2215 6.68814e-09 +98700 9.16503 2.10583e-07 +98800 13.3572 1.85997e-10 +98900 10.5565 2.04075e-08 +99000 10.4483 2.44652e-08 +99100 13.2165 2.35486e-10 +99200 13.9971 6.35819e-11 +99300 12.3148 1.06881e-09 +99400 11.799 2.53861e-09 +99500 10.3687 2.79637e-08 +99600 12.723 5.38867e-10 +99700 14.3184 3.70887e-11 +99800 13.0105 3.32689e-10 +99900 13.5562 1.33217e-10 +100000 14.7512 1.79473e-11 +100100 15.4593 5.47161e-12 +100200 10.3888 2.70358e-08 +100300 11.3887 5.05276e-09 +100400 11.899 2.14682e-09 +100500 13.2979 2.0545e-10 +100600 13.5529 1.33939e-10 +100700 15.922 2.518e-12 +100800 15.7626 3.28987e-12 +100900 11.1091 8.07667e-09 +101000 13.5467 1.35337e-10 +101100 14.8939 1.4127e-11 +101200 12.4891 7.97837e-10 +101300 12.4728 8.19863e-10 +101400 13.2272 2.31316e-10 +101500 14.646 2.1412e-11 +101600 13.0536 3.0951e-10 +101700 12.2992 1.09709e-09 +101800 15.2986 7.16505e-12 +101900 13.4222 1.66781e-10 +102000 15.1182 9.697e-12 +102100 12.6397 6.19703e-10 +102200 14.2164 4.4016e-11 +102300 14.0372 5.94468e-11 +102400 12.5548 7.14529e-10 +102500 11.563 3.77184e-09 +102600 12.6283 6.31666e-10 +102700 14.617 2.24768e-11 +102800 14.6839 2.00928e-11 +102900 13.2159 2.35718e-10 +103000 10.7182 1.55586e-08 +103100 11.6558 3.22825e-09 +103200 11.4413 4.62569e-09 +103300 12.2026 1.29014e-09 +103400 13.3838 1.77883e-10 +103500 14.8169 1.60748e-11 +103600 14.3344 3.6109e-11 +103700 14.0338 5.97845e-11 +103800 15.4725 5.35214e-12 +103900 12.1427 1.42632e-09 +104000 11.473 4.38631e-09 +104100 15.1669 8.9359e-12 +104200 11.1417 7.64577e-09 +104300 13.0251 3.24635e-10 +104400 14.1531 4.89452e-11 +104500 16.6786 7.07776e-13 +104600 13.3639 1.83899e-10 +104700 10.5133 2.1938e-08 +104800 13.4829 1.50624e-10 +104900 14.3171 3.7171e-11 +105000 11.3222 5.64871e-09 +105100 13.398 1.73695e-10 +105200 11.0573 8.80886e-09 +105300 9.16597 2.1025e-07 +105400 9.1606 2.12152e-07 +105500 11.8006 2.53174e-09 +105600 11.6675 3.1652e-09 +105700 11.8578 2.30026e-09 +105800 11.3097 5.76824e-09 +105900 13.9116 7.33862e-11 +106000 14.2647 4.05909e-11 +106100 10.4164 2.58135e-08 +106200 13.1859 2.47901e-10 +106300 14.4715 2.86889e-11 +106400 13.1546 2.6126e-10 +106500 14.9031 1.39105e-11 +106600 14.3075 3.77733e-11 +106700 14.5606 2.47086e-11 +106800 15.1255 9.57875e-12 +106900 12.6332 6.26465e-10 +107000 12.0331 1.71436e-09 +107100 15.3714 6.3409e-12 +107200 6.99855 7.97389e-06 +107300 11.5646 3.76148e-09 +107400 14.5696 2.43376e-11 +107500 13.1683 2.55334e-10 +107600 13.3544 1.86865e-10 +107700 12.2703 1.15158e-09 +107800 12.579 6.86088e-10 +107900 12.2969 1.10135e-09 +108000 12.6053 6.56542e-10 +108100 14.6415 2.15711e-11 +108200 11.9963 1.82351e-09 +108300 10.7072 1.58476e-08 +108400 13.8723 7.83863e-11 +108500 11.2639 6.22873e-09 +108600 13.8369 8.3188e-11 +108700 13.9706 6.64731e-11 +108800 11.6856 3.0707e-09 +108900 12.5169 7.61385e-10 +109000 13.5609 1.32163e-10 +109100 13.7077 1.03309e-10 +109200 15.6724 3.82768e-12 +109300 16.4736 9.98249e-13 +109400 14.5548 2.49508e-11 +109500 12.5965 6.66234e-10 +109600 11.4305 4.71062e-09 +109700 12.131 1.45454e-09 +109800 12.658 6.00987e-10 +109900 14.1319 5.07137e-11 +110000 12.1316 1.45324e-09 +110100 12.2528 1.18595e-09 +110200 15.1349 9.42946e-12 +110300 13.2663 2.16627e-10 +110400 13.5117 1.43528e-10 +110500 15.1789 8.75879e-12 +110600 14.9006 1.39681e-11 +110700 12.2134 1.26695e-09 +110800 13.1509 2.6291e-10 +110900 12.7274 5.34886e-10 +111000 13.1214 2.76241e-10 +111100 12.8541 4.32532e-10 +111200 12.5021 7.80532e-10 +111300 11.4501 4.55831e-09 +111400 15.5265 4.88881e-12 +111500 10.8295 1.29089e-08 +111600 10.5017 2.23713e-08 +111700 10.5089 2.21022e-08 +111800 12.187 1.32425e-09 +111900 13.6053 1.22674e-10 +112000 13.1458 2.65172e-10 +112100 12.7514 5.13793e-10 +112200 13.375 1.80511e-10 +112300 14.2847 3.92498e-11 +112400 12.6043 6.57654e-10 +112500 12.9312 3.80047e-10 +112600 14.7744 1.72621e-11 +112700 10.974 1.01296e-08 +112800 13.3034 2.03574e-10 +112900 13.9916 6.41761e-11 +113000 13.385 1.77507e-10 +113100 14.568 2.44037e-11 +113200 11.0002 9.69455e-09 +113300 14.3646 3.43239e-11 +113400 14.6575 2.10006e-11 +113500 12.7473 5.17406e-10 +113600 12.4723 8.20582e-10 +113700 10.5634 2.01709e-08 +113800 13.0715 3.00369e-10 +113900 12.1725 1.35689e-09 +114000 9.72364 8.25052e-08 +114100 14.628 2.20675e-11 +114200 13.7132 1.02373e-10 +114300 11.4267 4.74093e-09 +114400 15.3257 6.84679e-12 +114500 15.5281 4.87592e-12 +114600 11.1102 8.06164e-09 +114700 13.8344 8.35317e-11 +114800 12.1981 1.29989e-09 +114900 17.1766 3.07001e-13 +115000 11.3768 5.1546e-09 +115100 13.4733 1.53086e-10 +115200 11.8457 2.34734e-09 +115300 11.7378 2.8131e-09 +115400 13.0667 3.02752e-10 +115500 12.8282 4.51691e-10 +115600 10.6846 1.64604e-08 +115700 15.5191 4.94986e-12 +115800 13.7836 9.09713e-11 +115900 12.5976 6.65015e-10 +116000 12.9353 3.7744e-10 +116100 14.8078 1.63212e-11 +116200 11.9866 1.8534e-09 +116300 13.1002 2.86211e-10 +116400 13.6262 1.18457e-10 +116500 10.0306 4.93024e-08 +116600 11.7462 2.77395e-09 +116700 13.3107 2.01083e-10 +116800 12.2644 1.16291e-09 +116900 14.1321 5.0701e-11 +117000 13.8487 8.15579e-11 +117100 13.7929 8.95632e-11 +117200 11.155 7.47781e-09 +117300 12.6314 6.28415e-10 +117400 14.2745 3.99251e-11 +117500 10.9105 1.12693e-08 +117600 12.7503 5.14787e-10 +117700 15.3705 6.3504e-12 +117800 15.8948 2.63581e-12 +117900 13.9364 7.03914e-11 +118000 11.8829 2.20551e-09 +118100 7.41612 3.95801e-06 +118200 11.0944 8.27736e-09 +118300 12.8911 4.06458e-10 +118400 14.1781 4.69341e-11 +118500 9.81781 7.04508e-08 +118600 14.4127 3.16645e-11 +118700 13.5923 1.2537e-10 +118800 13.9829 6.51167e-11 +118900 16.4682 1.00731e-12 +119000 11.8914 2.17412e-09 +119100 11.7499 2.75673e-09 +119200 14.3193 3.70346e-11 +119300 11.9187 2.07707e-09 +119400 15.8079 3.0492e-12 +119500 12.3907 9.40903e-10 +119600 14.4654 2.89869e-11 +119700 17.2102 2.90143e-13 +119800 13.0142 3.30637e-10 +119900 13.313 2.00322e-10 +120000 13.8061 8.75937e-11 +120100 14.0567 5.7532e-11 +120200 13.2318 2.29525e-10 +120300 15.6683 3.85369e-12 +120400 14.2409 4.22405e-11 +120500 12.7139 5.47212e-10 +120600 13.3661 1.83221e-10 +120700 14.3252 3.66685e-11 +120800 14.7483 1.80337e-11 +120900 12.4617 8.35355e-10 +121000 15.5451 4.73831e-12 +121100 13.0575 3.0746e-10 +121200 12.6412 6.18158e-10 +121300 14.7595 1.76986e-11 +121400 11.5099 4.12279e-09 +121500 13.2993 2.04958e-10 +121600 11.7332 2.83483e-09 +121700 12.1546 1.39819e-09 +121800 13.2572 2.19944e-10 +121900 14.8191 1.60149e-11 +122000 16.6343 7.62451e-13 +122100 13.4618 1.56058e-10 +122200 14.6566 2.10317e-11 +122300 12.517 7.61356e-10 +122400 12.4337 8.75451e-10 +122500 14.2091 4.45557e-11 +122600 12.4151 9.03204e-10 +122700 11.7324 2.83865e-09 +122800 15.1925 8.56075e-12 +122900 13.3824 1.78306e-10 +123000 11.9467 1.98146e-09 +123100 12.9278 3.82223e-10 +123200 13.2682 2.1594e-10 +123300 14.907 1.38202e-11 +123400 13.2584 2.19526e-10 +123500 11.7111 2.9421e-09 +123600 12.9992 3.39075e-10 +123700 12.2762 1.14024e-09 +123800 11.017 9.4257e-09 +123900 11.6582 3.21527e-09 +124000 14.2912 3.88257e-11 +124100 14.2446 4.19775e-11 +124200 13.07 3.0112e-10 +124300 12.623 6.37318e-10 +124400 13.0899 2.9121e-10 +124500 14.0573 5.74731e-11 +124600 12.015 1.76715e-09 +124700 14.6346 2.18242e-11 +124800 14.3266 3.65849e-11 +124900 13.0153 3.30013e-10 +125000 13.4195 1.67531e-10 +125100 12.2614 1.16886e-09 +125200 15.6568 3.92909e-12 +125300 12.4614 8.35689e-10 +125400 11.6098 3.48672e-09 +125500 15.4159 5.88567e-12 +125600 11.6815 3.09181e-09 +125700 13.0919 2.90238e-10 +125800 11.7874 2.58873e-09 +125900 12.5494 7.21069e-10 +126000 10.6325 1.79645e-08 +126100 13.4845 1.50238e-10 +126200 13.5512 1.34324e-10 +126300 12.482 8.07325e-10 +126400 11.6604 3.20327e-09 +126500 11.0492 8.92981e-09 +126600 11.5398 3.92109e-09 +126700 11.229 6.6043e-09 +126800 12.8785 4.15134e-10 +126900 13.6118 1.21355e-10 +127000 15.8986 2.61898e-12 +127100 14.5022 2.7253e-11 +127200 13.3216 1.97434e-10 +127300 14.9954 1.19154e-11 +127400 14.0992 5.35731e-11 +127500 12.3058 1.08499e-09 +127600 12.8457 4.38669e-10 +127700 13.8791 7.74985e-11 +127800 13.0932 2.8959e-10 +127900 16.6311 7.66555e-13 +128000 10.9452 1.06321e-08 +128100 12.6392 6.20266e-10 +128200 10.0051 5.14543e-08 +128300 13.9877 6.45965e-11 +128400 9.75466 7.83228e-08 +128500 12.3401 1.02438e-09 +128600 16.2398 1.4776e-12 +128700 13.373 1.81131e-10 +128800 13.3386 1.91901e-10 +128900 16.5881 8.23764e-13 +129000 7.3304 4.57007e-06 +129100 10.5219 2.16251e-08 +129200 12.5026 7.79991e-10 +129300 14.5334 2.58614e-11 +129400 14.885 1.43382e-11 +129500 14.2366 4.25498e-11 +129600 13.8848 7.67663e-11 +129700 15.5506 4.69488e-12 +129800 11.6665 3.17058e-09 +129900 13.7585 9.48781e-11 +130000 14.3337 3.61542e-11 +130100 15.4989 5.12064e-12 +130200 14.2156 4.40685e-11 +130300 11.3913 5.03057e-09 +130400 12.3922 9.38533e-10 +130500 10.8894 1.16743e-08 +130600 12.6685 5.90433e-10 +130700 12.0855 1.5699e-09 +130800 13.8401 8.27434e-11 +130900 16.035 2.08333e-12 +131000 14.2974 3.84201e-11 +131100 12.5082 7.72627e-10 +131200 15.7649 3.2775e-12 +131300 12.5415 7.30706e-10 +131400 14.4005 3.23188e-11 +131500 12.8525 4.33671e-10 +131600 13.0872 2.92527e-10 +131700 11.8467 2.34364e-09 +131800 11.2234 6.66709e-09 +131900 12.819 4.58745e-10 +132000 17.7916 1.09423e-13 +132100 13.6476 1.14279e-10 +132200 13.4073 1.71e-10 +132300 12.3354 1.03244e-09 +132400 13.0822 2.95008e-10 +132500 13.3972 1.73914e-10 +132600 13.3375 1.92226e-10 +132700 10.748 1.47993e-08 +132800 11.5925 3.58987e-09 +132900 13.0011 3.37967e-10 +133000 12.7139 5.47174e-10 +133100 13.2099 2.38116e-10 +133200 13.0003 3.38442e-10 +133300 10.6542 1.73216e-08 +133400 12.9307 3.80368e-10 +133500 15.0347 1.1155e-11 +133600 14.3206 3.69539e-11 +133700 12.8511 4.34699e-10 +133800 12.3109 1.07583e-09 +133900 13.0113 3.32268e-10 +134000 11.4139 4.84325e-09 +134100 12.9229 3.85354e-10 +134200 12.6945 5.65291e-10 +134300 12.1715 1.35911e-09 +134400 11.5779 3.67832e-09 +134500 11.6992 3.00138e-09 +134600 13.8432 8.23139e-11 +134700 12.4284 8.83315e-10 +134800 12.0055 1.79552e-09 +134900 11.9194 2.07448e-09 +135000 12.8571 4.30306e-10 +135100 15.1054 9.9067e-12 +135200 15.5318 4.8455e-12 +135300 15.7021 3.64113e-12 +135400 13.7441 9.71872e-11 +135500 11.6019 3.53338e-09 +135600 11.03 9.22266e-09 +135700 13.8956 7.53783e-11 +135800 10.8456 1.25654e-08 +135900 12.3392 1.02583e-09 +136000 11.9804 1.87264e-09 +136100 14.3738 3.38006e-11 +136200 14.2781 3.96867e-11 +136300 12.7428 5.21307e-10 +136400 15.0045 1.17349e-11 +136500 16.4232 1.08625e-12 +136600 12.4919 7.94063e-10 +136700 15.5723 4.52689e-12 +136800 14.8092 1.62817e-11 +136900 10.0007 5.18388e-08 +137000 12.9029 3.9852e-10 +137100 16.3151 1.3024e-12 +137200 12.421 8.94277e-10 +137300 13.113 2.80139e-10 +137400 13.3818 1.78479e-10 +137500 12.0315 1.71886e-09 +137600 13.2784 2.12278e-10 +137700 13.1102 2.81474e-10 +137800 12.6697 5.8928e-10 +137900 11.6674 3.16584e-09 +138000 13.1828 2.49214e-10 +138100 11.0634 8.72005e-09 +138200 11.3436 5.45001e-09 +138300 12.6483 6.10786e-10 +138400 11.7017 2.98887e-09 +138500 13.9411 6.98469e-11 +138600 10.7559 1.46039e-08 +138700 13.6474 1.14302e-10 +138800 11.9868 1.85263e-09 +138900 13.2939 2.06813e-10 +139000 10.5103 2.2052e-08 +139100 17.003 4.10772e-13 +139200 11.6002 3.54334e-09 +139300 13.115 2.792e-10 +139400 11.8912 2.17505e-09 +139500 11.4864 4.28918e-09 +139600 13.4703 1.53854e-10 +139700 17.062 3.72042e-13 +139800 15.087 1.02186e-11 +139900 11.4394 4.64056e-09 +140000 10.114 4.28686e-08 +140100 13.6447 1.14826e-10 +140200 12.6958 5.6403e-10 +140300 11.7315 2.84292e-09 +140400 11.9183 2.07829e-09 +140500 16.0213 2.13163e-12 +140600 17.383 2.1715e-13 +140700 11.8072 2.50392e-09 +140800 14.6403 2.16155e-11 +140900 12.9675 3.57594e-10 +141000 15.8908 2.65338e-12 +141100 11.9678 1.91262e-09 +141200 14.8933 1.41396e-11 +141300 12.4752 8.16593e-10 +141400 13.501 1.46137e-10 +141500 11.0378 9.10145e-09 +141600 11.9567 1.94866e-09 +141700 14.2224 4.3571e-11 +141800 12.2934 1.10771e-09 +141900 13.5631 1.31668e-10 +142000 11.4286 4.72563e-09 +142100 13.746 9.68775e-11 +142200 13.1049 2.83963e-10 +142300 13.0408 3.16237e-10 +142400 14.3975 3.24828e-11 +142500 13.1922 2.453e-10 +142600 14.7412 1.8251e-11 +142700 12.8005 4.73213e-10 +142800 13.2403 2.26287e-10 +142900 13.1786 2.50961e-10 +143000 13.7932 8.95056e-11 +143100 10.9381 1.07592e-08 +143200 13.7312 9.93126e-11 +143300 17.5917 1.53017e-13 +143400 16.9725 4.32295e-13 +143500 16.7163 6.64444e-13 +143600 12.1707 1.36086e-09 +143700 14.6161 2.25101e-11 +143800 13.9559 6.81302e-11 +143900 10.8894 1.16745e-08 +144000 13.2522 2.21793e-10 +144100 13.7589 9.48076e-11 +144200 14.1263 5.11965e-11 +144300 15.3625 6.43632e-12 +144400 12.1967 1.30295e-09 +144500 18.214 5.38791e-14 +144600 14.4658 2.89667e-11 +144700 14.0134 6.18633e-11 +144800 12.9299 3.80885e-10 +144900 13.1401 2.67707e-10 +145000 12.921 3.86571e-10 +145100 11.6762 3.11921e-09 +145200 14.3749 3.37389e-11 +145300 14.8887 1.42495e-11 +145400 13.5875 1.26383e-10 +145500 13.2401 2.26361e-10 +145600 15.0903 1.01621e-11 +145700 15.3925 6.12103e-12 +145800 12.8521 4.33981e-10 +145900 14.7127 1.9143e-11 +146000 17.131 3.31371e-13 +146100 15.8533 2.82551e-12 +146200 13.3926 1.75275e-10 +146300 14.2714 4.01345e-11 +146400 13.7531 9.57377e-11 +146500 13.8322 8.38383e-11 +146600 13.2172 2.35238e-10 +146700 11.8657 2.26984e-09 +146800 13.5815 1.27665e-10 +146900 13.2706 2.15077e-10 +147000 12.9116 3.92737e-10 +147100 11.8985 2.14841e-09 +147200 16.6199 7.80987e-13 +147300 12.0964 1.54147e-09 +147400 12.6745 5.84569e-10 +147500 11.6872 3.06246e-09 +147600 9.32071 1.62185e-07 +147700 14.1714 4.7465e-11 +147800 11.1495 7.54643e-09 +147900 8.64453 5.04199e-07 +148000 12.872 4.19714e-10 +148100 14.0611 5.71111e-11 +148200 12.7631 5.03846e-10 +148300 14.7646 1.75485e-11 +148400 10.7663 1.43531e-08 +148500 13.562 1.31916e-10 +148600 9.58336 1.04393e-07 +148700 16.1848 1.62052e-12 +148800 13.2195 2.34331e-10 +148900 12.2414 1.20872e-09 +149000 14.4393 3.02817e-11 +149100 12.8204 4.57666e-10 +149200 15.3521 6.55036e-12 +149300 13.4292 1.64839e-10 +149400 14.3513 3.50974e-11 +149500 13.7408 9.77412e-11 +149600 11.7198 2.89929e-09 +149700 14.7207 1.88893e-11 +149800 11.8516 2.32444e-09 +149900 15.0711 1.04941e-11 +150000 13.3427 1.90579e-10 +150100 12.0351 1.70865e-09 +150200 10.7912 1.37648e-08 +150300 15.0704 1.05066e-11 +150400 12.2045 1.28583e-09 +150500 11.7498 2.75723e-09 +150600 14.2179 4.39058e-11 +150700 13.8276 8.44944e-11 +150800 13.3824 1.78286e-10 +150900 11.0176 9.41624e-09 +151000 13.2462 2.24053e-10 +151100 15.1573 9.08207e-12 +151200 13.8826 7.70498e-11 +151300 12.605 6.56873e-10 +151400 14.322 3.68706e-11 +151500 12.9947 3.41662e-10 +151600 13.1354 2.69828e-10 +151700 11.648 3.27053e-09 +151800 12.1267 1.46507e-09 +151900 13.4125 1.69527e-10 +152000 13.5569 1.33055e-10 +152100 15.5664 4.57199e-12 +152200 12.4344 8.7444e-10 +152300 11.4824 4.31765e-09 +152400 14.0591 5.73029e-11 +152500 14.2248 4.33937e-11 +152600 12.2274 1.23749e-09 +152700 10.2954 3.16191e-08 +152800 11.5539 3.82988e-09 +152900 11.5717 3.71721e-09 +153000 15.1196 9.67388e-12 +153100 15.1357 9.41707e-12 +153200 12.6016 6.60607e-10 +153300 12.6127 6.48421e-10 +153400 13.5169 1.42275e-10 +153500 9.95654 5.58237e-08 +153600 14.507 2.70339e-11 +153700 15.7916 3.13407e-12 +153800 10.551 2.05967e-08 +153900 15.7995 3.0928e-12 +154000 13.306 2.0267e-10 +154100 11.4834 4.31082e-09 +154200 14.9116 1.37135e-11 +154300 13.0485 3.12145e-10 +154400 12.9808 3.49724e-10 +154500 13.9545 6.82913e-11 +154600 16.3625 1.20272e-12 +154700 12.4041 9.2002e-10 +154800 14.1648 4.7994e-11 +154900 12.7808 4.89094e-10 +155000 12.9977 3.39905e-10 +155100 11.9878 1.84965e-09 +155200 12.3156 1.06723e-09 +155300 11.6026 3.52941e-09 +155400 12.8163 4.60783e-10 +155500 9.10741 2.31952e-07 +155600 15.1444 9.28027e-12 +155700 14.3839 3.32319e-11 +155800 11.6006 3.54112e-09 +155900 13.8366 8.32277e-11 +156000 9.25523 1.81015e-07 +156100 10.9973 9.74227e-09 +156200 10.2961 3.1582e-08 +156300 12.0586 1.64243e-09 +156400 15.6545 3.94407e-12 +156500 12.1825 1.33426e-09 +156600 13.0783 2.96959e-10 +156700 12.7066 5.53923e-10 +156800 12.0681 1.61647e-09 +156900 11.4388 4.64526e-09 +157000 12.2135 1.26666e-09 +157100 14.6898 1.98936e-11 +157200 13.656 1.12673e-10 +157300 14.1764 4.70654e-11 +157400 11.6019 3.53343e-09 +157500 13.407 1.71073e-10 +157600 14.5174 2.65664e-11 +157700 10.5181 2.17652e-08 +157800 16.8393 5.40522e-13 +157900 10.8879 1.17047e-08 +158000 14.2745 3.99242e-11 +158100 12.3051 1.08625e-09 +158200 11.4009 4.95017e-09 +158300 11.867 2.26514e-09 +158400 12.5365 7.36819e-10 +158500 12.1939 1.30895e-09 +158600 12.6554 6.03621e-10 +158700 14.807 1.63437e-11 +158800 15.7508 3.35573e-12 +158900 15.247 7.8129e-12 +159000 13.9907 6.42696e-11 +159100 13.2909 2.07864e-10 +159200 14.3146 3.73318e-11 +159300 11.2648 6.21986e-09 +159400 12.2393 1.21308e-09 +159500 11.7072 2.96156e-09 +159600 12.6874 5.72042e-10 +159700 12.8215 4.56789e-10 +159800 13.6218 1.19322e-10 +159900 10.0666 4.64113e-08 +160000 12.6635 5.95473e-10 +160100 9.53209 1.1377e-07 +160200 18.7761 2.09842e-14 +160300 11.9796 1.87512e-09 +160400 12.6225 6.37834e-10 +160500 13.6777 1.08654e-10 +160600 9.73407 8.10745e-08 +160700 12.1355 1.44369e-09 +160800 10.8064 1.34189e-08 +160900 13.4001 1.73072e-10 +161000 14.4758 2.84865e-11 +161100 13.3037 2.03462e-10 +161200 13.7486 9.64626e-11 +161300 12.8649 4.24749e-10 +161400 14.3129 3.74356e-11 +161500 9.22563 1.9023e-07 +161600 12.3547 9.99514e-10 +161700 10.2439 3.44705e-08 +161800 12.3888 9.4398e-10 +161900 15.7192 3.53837e-12 +162000 13.0681 3.02067e-10 +162100 13.2879 2.08914e-10 +162200 11.877 2.22745e-09 +162300 12.264 1.16384e-09 +162400 14.2168 4.39859e-11 +162500 10.9339 1.08342e-08 +162600 12.8825 4.1241e-10 +162700 13.0836 2.943e-10 +162800 12.817 4.6029e-10 +162900 14.7445 1.81488e-11 +163000 13.7499 9.62614e-11 +163100 13.6547 1.12915e-10 +163200 14.5624 2.46346e-11 +163300 11.1126 8.02935e-09 +163400 13.1232 2.75405e-10 +163500 14.712 1.91675e-11 +163600 10.8906 1.16503e-08 +163700 13.5068 1.44717e-10 +163800 14.8686 1.47393e-11 +163900 12.1035 1.52327e-09 +164000 12.727 5.35279e-10 +164100 12.4775 8.13435e-10 +164200 9.62352 9.75936e-08 +164300 12.3829 9.53311e-10 +164400 12.4639 8.32223e-10 +164500 11.0594 8.7785e-09 +164600 12.044 1.68312e-09 +164700 12.7347 5.28372e-10 +164800 13.3917 1.75535e-10 +164900 11.0374 9.10878e-09 +165000 12.0978 1.53796e-09 +165100 15.2524 7.74277e-12 +165200 12.9753 3.52961e-10 +165300 13.5255 1.40242e-10 +165400 15.0067 1.1692e-11 +165500 12.3975 9.3022e-10 +165600 14.5024 2.72406e-11 +165700 16.1816 1.62914e-12 +165800 15.7987 3.09675e-12 +165900 9.83668 6.82556e-08 +166000 13.1677 2.55572e-10 +166100 11.4946 4.23043e-09 +166200 11.953 1.96077e-09 +166300 12.4163 9.01351e-10 +166400 15.1302 9.50387e-12 +166500 14.7715 1.73449e-11 +166600 15.8397 2.89076e-12 +166700 13.8575 8.03546e-11 +166800 13.3151 1.99588e-10 +166900 12.7157 5.45523e-10 +167000 13.2872 2.0915e-10 +167100 13.4063 1.71285e-10 +167200 15.2029 8.41305e-12 +167300 18.5986 2.82615e-14 +167400 14.1763 4.70722e-11 +167500 15.5616 4.60903e-12 +167600 14.2003 4.52195e-11 +167700 14.6335 2.18658e-11 +167800 16.2387 1.48043e-12 +167900 12.6076 6.53963e-10 +168000 15.498 5.12781e-12 +168100 12.9073 3.95576e-10 +168200 16.6881 6.96637e-13 +168300 17.7258 1.22196e-13 +168400 13.0444 3.1429e-10 +168500 10.8806 1.18489e-08 +168600 13.8048 8.77859e-11 +168700 13.6036 1.23031e-10 +168800 13.217 2.35315e-10 +168900 15.4968 5.13882e-12 +169000 15.6281 4.12278e-12 +169100 12.2836 1.12619e-09 +169200 13.5328 1.38549e-10 +169300 13.372 1.81443e-10 +169400 13.1333 2.70757e-10 +169500 12.7066 5.53935e-10 +169600 14.3431 3.55836e-11 +169700 14.8291 1.57475e-11 +169800 13.5268 1.39941e-10 +169900 13.5407 1.36706e-10 +170000 16.4952 9.62682e-13 +170100 9.9882 5.29365e-08 +170200 14.7936 1.67148e-11 +170300 11.2444 6.43584e-09 +170400 11.0321 9.19012e-09 +170500 14.1816 4.66554e-11 +170600 12.6079 6.53645e-10 +170700 15.3256 6.84819e-12 +170800 14.9722 1.23877e-11 +170900 15.0862 1.02323e-11 +171000 15.049 1.08901e-11 +171100 12.4525 8.48314e-10 +171200 11.2016 6.91568e-09 +171300 11.4903 4.26112e-09 +171400 12.8157 4.61301e-10 +171500 14.6754 2.03788e-11 +171600 15.3042 7.09784e-12 +171700 12.5283 7.47053e-10 +171800 12.5352 7.38448e-10 +171900 11.3835 5.09679e-09 +172000 10.5129 2.19532e-08 +172100 16.3158 1.30081e-12 +172200 13.4111 1.69916e-10 +172300 10.3699 2.79065e-08 +172400 16.4205 1.09125e-12 +172500 13.1923 2.4524e-10 +172600 11.9557 1.9518e-09 +172700 13.4726 1.53249e-10 +172800 10.9389 1.07451e-08 +172900 13.2459 2.24172e-10 +173000 12.9624 3.60654e-10 +173100 10.3405 2.93171e-08 +173200 13.9368 7.03537e-11 +173300 13.8201 8.55648e-11 +173400 14.963 1.25803e-11 +173500 14.9599 1.26462e-11 +173600 12.4418 8.63705e-10 +173700 13.8592 8.01343e-11 +173800 13.4399 1.61908e-10 +173900 12.7543 5.11282e-10 +174000 14.1287 5.09906e-11 +174100 11.8492 2.3338e-09 +174200 13.4295 1.64759e-10 +174300 12.7512 5.13983e-10 +174400 11.2664 6.2031e-09 +174500 14.0093 6.22898e-11 +174600 13.8305 8.40852e-11 +174700 11.2215 6.68794e-09 +174800 14.9402 1.30706e-11 +174900 13.0272 3.23513e-10 +175000 12.9228 3.8543e-10 +175100 15.3193 6.92057e-12 +175200 10.8358 1.27723e-08 +175300 14.3314 3.62907e-11 +175400 11.7288 2.85585e-09 +175500 10.6831 1.65013e-08 +175600 14.1651 4.79664e-11 +175700 13.1388 2.68265e-10 +175800 15.827 2.95337e-12 +175900 13.4633 1.55676e-10 +176000 15.2201 8.1731e-12 +176100 12.3362 1.03106e-09 +176200 15.4016 6.02795e-12 +176300 12.1035 1.52333e-09 +176400 10.1755 3.86617e-08 +176500 13.7195 1.01296e-10 +176600 11.27 6.16537e-09 +176700 15.4046 5.99805e-12 +176800 23.8222 4.42515e-18 +176900 10.6484 1.7492e-08 +177000 11.3177 5.6917e-09 +177100 11.4046 4.91962e-09 +177200 13.4354 1.63128e-10 +177300 13.3983 1.73603e-10 +177400 12.8522 4.339e-10 +177500 14.9327 1.32358e-11 +177600 15.184 8.68429e-12 +177700 10.7265 1.53439e-08 +177800 13.7717 9.28036e-11 +177900 13.5165 1.42382e-10 +178000 13.1004 2.86136e-10 +178100 13.2205 2.33941e-10 +178200 12.8099 4.65756e-10 +178300 15.1766 8.7926e-12 +178400 11.772 2.65633e-09 +178500 14.2682 4.03515e-11 +178600 13.1941 2.44522e-10 +178700 11.7622 2.70049e-09 +178800 12.7205 5.41156e-10 +178900 15.405 5.99383e-12 +179000 12.7836 4.86816e-10 +179100 12.8957 4.03329e-10 +179200 10.0306 4.92999e-08 +179300 14.6565 2.10372e-11 +179400 13.3011 2.04349e-10 +179500 11.9368 2.01474e-09 +179600 13.7435 9.72955e-11 +179700 13.9586 6.78285e-11 +179800 12.7771 4.92103e-10 +179900 13.3128 2.00376e-10 +180000 13.9045 7.42614e-11 +180100 11.609 3.49173e-09 +180200 13.8324 8.38104e-11 +180300 15.0484 1.09011e-11 +180400 15.1019 9.96618e-12 +180500 13.351 1.87936e-10 +180600 15.3526 6.54416e-12 +180700 15.3959 6.08576e-12 +180800 11.6991 3.00196e-09 +180900 12.5655 7.01814e-10 +181000 11.5373 3.93767e-09 +181100 13.5445 1.35847e-10 +181200 16.7729 6.04253e-13 +181300 11.199 6.94535e-09 +181400 13.8362 8.32765e-11 +181500 12.3213 1.05714e-09 +181600 12.1408 1.43097e-09 +181700 15.5103 5.02347e-12 +181800 12.6692 5.89808e-10 +181900 14.5692 2.43538e-11 +182000 11.6185 3.43654e-09 +182100 15.8056 3.06085e-12 +182200 13.6158 1.20535e-10 +182300 14.4157 3.15069e-11 +182400 12.5574 7.11439e-10 +182500 14.2211 4.36694e-11 +182600 16.4951 9.62874e-13 +182700 10.6786 1.66281e-08 +182800 10.2516 3.4031e-08 +182900 12.9798 3.5029e-10 +183000 13.2842 2.10223e-10 +183100 11.7456 2.77649e-09 +183200 10.5662 2.00759e-08 +183300 11.6595 3.20818e-09 +183400 12.003 1.80305e-09 +183500 12.9864 3.46441e-10 +183600 13.6088 1.21947e-10 +183700 15.5695 4.54858e-12 +183800 13.1535 2.6173e-10 +183900 12.5131 7.66362e-10 +184000 12.1574 1.39174e-09 +184100 12.5747 6.91085e-10 +184200 15.1504 9.18689e-12 +184300 13.9007 7.47442e-11 +184400 12.4076 9.14701e-10 +184500 13.5814 1.27684e-10 +184600 13.7036 1.04031e-10 +184700 12.7786 4.90886e-10 +184800 15.438 5.67075e-12 +184900 14.3397 3.5791e-11 +185000 13.4132 1.69317e-10 +185100 11.4409 4.62871e-09 +185200 12.5079 7.73036e-10 +185300 15.685 3.74763e-12 +185400 12.6324 6.2735e-10 +185500 14.5101 2.68943e-11 +185600 12.0041 1.79983e-09 +185700 13.2518 2.21954e-10 +185800 18.6416 2.62974e-14 +185900 15.9448 2.42368e-12 +186000 14.6609 2.08818e-11 +186100 12.4381 8.69004e-10 +186200 13.1153 2.79061e-10 +186300 12.1532 1.40159e-09 +186400 10.9728 1.0151e-08 +186500 10.5644 2.01366e-08 +186600 16.4715 1.00183e-12 +186700 12.7269 5.3536e-10 +186800 10.5475 2.07177e-08 +186900 13.5784 1.28332e-10 +187000 14.6148 2.25599e-11 +187100 15.0586 1.07162e-11 +187200 13.4612 1.56227e-10 +187300 11.3887 5.05267e-09 +187400 16.5322 9.04867e-13 +187500 8.6964 4.62177e-07 +187600 11.5951 3.57389e-09 +187700 16.3529 1.2223e-12 +187800 12.6926 5.67057e-10 +187900 14.5126 2.6779e-11 +188000 14.1184 5.18807e-11 +188100 12.0558 1.65035e-09 +188200 12.7416 5.22341e-10 +188300 15.6887 3.72435e-12 +188400 13.8604 7.99626e-11 +188500 14.405 3.20772e-11 +188600 10.464 2.38327e-08 +188700 12.6532 6.05828e-10 +188800 12.8998 4.00615e-10 +188900 11.7954 2.55405e-09 +189000 13.663 1.11356e-10 +189100 12.89 4.07203e-10 +189200 10.4333 2.50888e-08 +189300 11.2298 6.59618e-09 +189400 11.9376 2.01224e-09 +189500 11.6899 3.04875e-09 +189600 13.4238 1.66336e-10 +189700 14.7712 1.73533e-11 +189800 11.9822 1.8672e-09 +189900 14.6158 2.25224e-11 +190000 13.8706 7.86057e-11 +190100 12.4001 9.26204e-10 +190200 11.9758 1.88725e-09 +190300 15.2937 7.22446e-12 +190400 11.6972 3.01133e-09 +190500 11.8035 2.51976e-09 +190600 13.6925 1.05989e-10 +190700 15.405 5.99397e-12 +190800 14.8404 1.54529e-11 +190900 12.2344 1.22311e-09 +191000 12.8506 4.35075e-10 +191100 12.9243 3.84447e-10 +191200 12.5006 7.82569e-10 +191300 14.7747 1.72523e-11 +191400 13.2247 2.32296e-10 +191500 11.5952 3.57323e-09 +191600 9.50545 1.18969e-07 +191700 14.195 4.56197e-11 +191800 14.3185 3.70872e-11 +191900 13.5653 1.3118e-10 +192000 12.0699 1.61163e-09 +192100 12.6668 5.9218e-10 +192200 13.747 9.67306e-11 +192300 13.7506 9.61411e-11 +192400 15.0656 1.05921e-11 +192500 11.91 2.10756e-09 +192600 10.3343 2.96219e-08 +192700 12.3661 9.80687e-10 +192800 13.2675 2.16173e-10 +192900 13.9133 7.3184e-11 +193000 11.9182 2.07881e-09 +193100 11.7748 2.6439e-09 +193200 14.2198 4.3764e-11 +193300 12.9048 3.97245e-10 +193400 14.0958 5.38821e-11 +193500 14.1163 5.20632e-11 +193600 16.4523 1.03464e-12 +193700 16.1722 1.65494e-12 +193800 12.5696 6.96996e-10 +193900 11.5644 3.76271e-09 +194000 13.6024 1.23283e-10 +194100 11.3043 5.82126e-09 +194200 13.0695 3.01378e-10 +194300 12.2136 1.26649e-09 +194400 11.6654 3.17619e-09 +194500 10.8616 1.2233e-08 +194600 14.9463 1.29379e-11 +194700 10.5454 2.07888e-08 +194800 14.6832 2.01149e-11 +194900 12.6912 5.68394e-10 +195000 8.51456 6.27014e-07 +195100 13.8481 8.16321e-11 +195200 14.5276 2.61149e-11 +195300 14.892 1.41719e-11 +195400 13.5105 1.43829e-10 +195500 14.0491 5.82743e-11 +195600 12.9111 3.93067e-10 +195700 14.2378 4.24623e-11 +195800 14.3219 3.68747e-11 +195900 13.6512 1.13593e-10 +196000 14.1085 5.27458e-11 +196100 13.5973 1.24331e-10 +196200 12.0574 1.64589e-09 +196300 12.9724 3.54671e-10 +196400 12.4356 8.72694e-10 +196500 14.6317 2.19297e-11 +196600 13.7985 8.87208e-11 +196700 10.9384 1.07534e-08 +196800 11.9889 1.84623e-09 +196900 14.2436 4.20502e-11 +197000 14.0595 5.72599e-11 +197100 13.1725 2.53559e-10 +197200 13.6389 1.15954e-10 +197300 11.2146 6.76661e-09 +197400 18.5117 3.26977e-14 +197500 13.612 1.21301e-10 +197600 11.538 3.93298e-09 +197700 12.897 4.02471e-10 +197800 15.1042 9.92751e-12 +197900 13.463 1.5576e-10 +198000 16.1712 1.65771e-12 +198100 13.4891 1.49069e-10 +198200 13.1124 2.80435e-10 +198300 14.644 2.14807e-11 +198400 11.1843 7.11908e-09 +198500 10.2987 3.14437e-08 +198600 11.4366 4.6627e-09 +198700 12.7184 5.43107e-10 +198800 12.4395 8.67015e-10 +198900 8.75766 4.17045e-07 +199000 12.1589 1.38825e-09 +199100 11.9247 2.05607e-09 +199200 12.2551 1.18127e-09 +199300 11.6792 3.10361e-09 +199400 12.9714 3.5525e-10 +199500 10.6365 1.7843e-08 +199600 15.1756 8.80753e-12 +199700 14.7152 1.90634e-11 +199800 13.0402 3.1656e-10 +199900 11.737 2.81708e-09 +200000 13.9864 6.47378e-11 +200100 13.2397 2.2653e-10 +200200 11.7606 2.70753e-09 +200300 13.9319 7.09276e-11 +200400 9.29672 1.68845e-07 +200500 13.165 2.56756e-10 +200600 12.2463 1.19888e-09 +200700 12.8166 4.60561e-10 +200800 12.9363 3.76779e-10 +200900 11.2418 6.46388e-09 +201000 14.5365 2.57283e-11 +201100 10.7052 1.59004e-08 +201200 12.3502 1.00706e-09 +201300 12.5936 6.6951e-10 +201400 11.7198 2.89958e-09 +201500 14.9254 1.33995e-11 +201600 12.7703 4.9781e-10 +201700 11.7635 2.69463e-09 +201800 13.4163 1.68426e-10 +201900 14.4199 3.12826e-11 +202000 14.6264 2.21273e-11 +202100 16.0668 1.97526e-12 +202200 13.4936 1.47953e-10 +202300 18.5722 2.95432e-14 +202400 14.6348 2.18157e-11 +202500 13.1199 2.76946e-10 +202600 14.8198 1.59974e-11 +202700 11.1847 7.11372e-09 +202800 13.7238 1.00557e-10 +202900 14.9826 1.2173e-11 +203000 13.1007 2.86001e-10 +203100 13.1235 2.75281e-10 +203200 12.1146 1.49528e-09 +203300 12.964 3.59693e-10 +203400 16.0166 2.14872e-12 +203500 13.1527 2.62086e-10 +203600 12.2177 1.25775e-09 +203700 12.0091 1.7847e-09 +203800 12.1215 1.47807e-09 +203900 14.4382 3.03377e-11 +204000 12.9758 3.52625e-10 +204100 13.3299 1.94703e-10 +204200 10.57 1.99478e-08 +204300 13.7867 9.04868e-11 +204400 11.4484 4.57094e-09 +204500 12.6307 6.29165e-10 +204600 12.0343 1.71084e-09 +204700 14.7396 1.82987e-11 +204800 14.3215 3.68986e-11 +204900 17.2516 2.70713e-13 +205000 12.1157 1.49242e-09 +205100 16.1862 1.61652e-12 +205200 15.9901 2.24612e-12 +205300 12.7264 5.3584e-10 +205400 12.0253 1.73684e-09 +205500 16.0452 2.04791e-12 +205600 11.0363 9.12466e-09 +205700 12.6248 6.35368e-10 +205800 14.1191 5.1813e-11 +205900 12.75 5.15036e-10 +206000 11.5905 3.60152e-09 +206100 13.0978 2.87387e-10 +206200 11.5126 4.10442e-09 +206300 14.4541 2.95427e-11 +206400 11.8237 2.43576e-09 +206500 13.0991 2.8675e-10 +206600 14.4133 3.16326e-11 +206700 12.0295 1.72465e-09 +206800 10.7869 1.38647e-08 +206900 10.4906 2.27907e-08 +207000 13.2473 2.2365e-10 +207100 12.8841 4.11272e-10 +207200 12.8373 4.44868e-10 +207300 13.5774 1.28548e-10 +207400 13.8435 8.22682e-11 +207500 13.1526 2.62155e-10 +207600 10.1641 3.94109e-08 +207700 16.6061 7.9932e-13 +207800 13.8547 8.07419e-11 +207900 9.459 1.28608e-07 +208000 13.6798 1.0827e-10 +208100 15.8781 2.71066e-12 +208200 8.48598 6.57807e-07 +208300 12.2925 1.10944e-09 +208400 10.2963 3.15752e-08 +208500 14.1305 5.08369e-11 +208600 12.301 1.09381e-09 +208700 15.4939 5.16363e-12 +208800 14.0796 5.53688e-11 +208900 18.5199 3.2249e-14 +209000 13.8457 8.19673e-11 +209100 12.3161 1.06637e-09 +209200 12.2121 1.26968e-09 +209300 13.3093 2.01541e-10 +209400 13.611 1.21509e-10 +209500 15.2842 7.34022e-12 +209600 13.1013 2.85689e-10 +209700 10.2489 3.4188e-08 +209800 13.7552 9.53986e-11 +209900 13.1458 2.65161e-10 +210000 9.96083 5.54232e-08 +210100 12.8919 4.05935e-10 +210200 13.3326 1.93835e-10 +210300 15.1768 8.78966e-12 +210400 11.3643 5.26386e-09 +210500 15.121 9.65213e-12 +210600 12.1221 1.47647e-09 +210700 14.5732 2.41895e-11 +210800 11.5478 3.86917e-09 +210900 12.8686 4.22128e-10 +211000 12.4222 8.92589e-10 +211100 13.0147 3.30391e-10 +211200 13.6006 1.2365e-10 +211300 14.0447 5.8705e-11 +211400 14.9757 1.23159e-11 +211500 14.2263 4.32889e-11 +211600 14.4509 2.96991e-11 +211700 11.1812 7.15562e-09 +211800 12.4599 8.37816e-10 +211900 12.1831 1.33297e-09 +212000 13.0693 3.01438e-10 +212100 12.4636 8.32603e-10 +212200 12.5063 7.75088e-10 +212300 14.1556 4.8735e-11 +212400 11.6638 3.18513e-09 +212500 11.277 6.09374e-09 +212600 14.7261 1.87188e-11 +212700 11.2886 5.97624e-09 +212800 13.6804 1.0816e-10 +212900 12.5951 6.67847e-10 +213000 14.3065 3.78396e-11 +213100 14.2464 4.18505e-11 +213200 16.2638 1.4194e-12 +213300 12.7845 4.86063e-10 +213400 13.4065 1.71222e-10 +213500 11.9749 1.89021e-09 +213600 14.257 4.11136e-11 +213700 13.0031 3.36843e-10 +213800 15.301 7.13613e-12 +213900 12.4849 8.03421e-10 +214000 15.2236 8.12546e-12 +214100 15.8569 2.80854e-12 +214200 13.4245 1.66138e-10 +214300 13.6881 1.06765e-10 +214400 14.1284 5.10113e-11 +214500 14.7687 1.74282e-11 +214600 12.6679 5.91106e-10 +214700 15.5834 4.44336e-12 +214800 16.0002 2.20861e-12 +214900 13.1887 2.46758e-10 +215000 14.2586 4.10065e-11 +215100 16.9329 4.62017e-13 +215200 14.5426 2.54655e-11 +215300 16.8292 5.49747e-13 +215400 16.1772 1.64119e-12 +215500 13.302 2.04027e-10 +215600 13.9671 6.68614e-11 +215700 13.5136 1.43083e-10 +215800 11.5882 3.61588e-09 +215900 14.5508 2.51183e-11 +216000 14.3762 3.36667e-11 +216100 11.3119 5.74715e-09 +216200 12.4176 8.99404e-10 +216300 10.9645 1.02934e-08 +216400 11.3554 5.34283e-09 +216500 10.9781 1.00615e-08 +216600 13.2197 2.34244e-10 +216700 13.0265 3.23907e-10 +216800 13.5071 1.44646e-10 +216900 11.6653 3.1771e-09 +217000 14.1894 4.60499e-11 +217100 13.5448 1.35788e-10 +217200 13.6894 1.06537e-10 +217300 11.0098 9.54002e-09 +217400 16.6791 7.0715e-13 +217500 14.2567 4.11331e-11 +217600 12.9486 3.69092e-10 +217700 9.24574 1.8392e-07 +217800 11.7071 2.96202e-09 +217900 11.9621 1.93098e-09 +218000 13.8062 8.75824e-11 +218100 14.9664 1.25092e-11 +218200 12.8066 4.68357e-10 +218300 14.629 2.20315e-11 +218400 12.5056 7.76026e-10 +218500 10.9681 1.02315e-08 +218600 12.9565 3.64277e-10 +218700 14.1996 4.52691e-11 +218800 14.7459 1.81073e-11 +218900 13.3265 1.95835e-10 +219000 10.5461 2.07649e-08 +219100 13.2555 2.20592e-10 +219200 8.68134 4.74005e-07 +219300 10.6656 1.69946e-08 +219400 12.6129 6.48245e-10 +219500 11.123 7.89051e-09 +219600 13.5957 1.24657e-10 +219700 14.897 1.40528e-11 +219800 14.7752 1.72381e-11 +219900 14.7874 1.68883e-11 +220000 14.166 4.78973e-11 +220100 15.5326 4.83917e-12 +220200 11.1824 7.14147e-09 +220300 15.1877 8.63034e-12 +220400 10.7946 1.3686e-08 +220500 11.6157 3.45286e-09 +220600 12.8969 4.02527e-10 +220700 10.5003 2.24244e-08 +220800 12.1575 1.3914e-09 +220900 15.5684 4.55678e-12 +221000 12.8164 4.60742e-10 +221100 15.4188 5.85711e-12 +221200 11.9102 2.10667e-09 +221300 12.7339 5.29095e-10 +221400 14.1085 5.2744e-11 +221500 13.1077 2.82646e-10 +221600 13.1622 2.5794e-10 +221700 10.8372 1.27422e-08 +221800 13.2823 2.10904e-10 +221900 11.7199 2.89876e-09 +222000 12.3515 1.00492e-09 +222100 13.7976 8.88458e-11 +222200 12.2316 1.22878e-09 +222300 12.225 1.24251e-09 +222400 14.5434 2.54292e-11 +222500 12.6797 5.79507e-10 +222600 12.6073 6.54282e-10 +222700 14.6108 2.27114e-11 +222800 11.5341 3.95889e-09 +222900 13.8749 7.80451e-11 +223000 10.669 1.68959e-08 +223100 13.5046 1.45249e-10 +223200 10.6467 1.75399e-08 +223300 15.0597 1.0697e-11 +223400 11.5728 3.71029e-09 +223500 9.93076 5.82911e-08 +223600 17.4713 1.87252e-13 +223700 10.8115 1.33043e-08 +223800 11.475 4.37199e-09 +223900 15.8968 2.62686e-12 +224000 11.9931 1.83314e-09 +224100 13.8186 8.57725e-11 +224200 14.4566 2.94183e-11 +224300 7.85359 1.90015e-06 +224400 12.716 5.45214e-10 +224500 12.6252 6.34999e-10 +224600 13.1676 2.55626e-10 +224700 12.7612 5.05482e-10 +224800 12.412 9.07885e-10 +224900 15.2046 8.38812e-12 +225000 14.2181 4.38883e-11 +225100 17.0623 3.7187e-13 +225200 13.9394 7.00488e-11 +225300 11.5142 4.09327e-09 +225400 14.7813 1.70624e-11 +225500 13.3618 1.84566e-10 +225600 13.3481 1.88857e-10 +225700 10.0338 4.90371e-08 +225800 12.1581 1.39008e-09 +225900 16.0823 1.92447e-12 +226000 11.5251 4.01947e-09 +226100 12.2183 1.25641e-09 +226200 13.1023 2.85243e-10 +226300 11.4685 4.41988e-09 +226400 17.0334 3.90361e-13 +226500 10.9722 1.01613e-08 +226600 13.4561 1.57553e-10 +226700 12.4942 7.90946e-10 +226800 15.4746 5.33317e-12 +226900 13.9 7.48342e-11 +227000 14.457 2.93956e-11 +227100 15.487 5.22329e-12 +227200 14.085 5.48666e-11 +227300 15.4877 5.21776e-12 +227400 16.9004 4.87873e-13 +227500 13.5854 1.2684e-10 +227600 15.6656 3.87146e-12 +227700 12.7792 4.90371e-10 +227800 13.0109 3.32508e-10 +227900 12.0813 1.58111e-09 +228000 9.11333 2.29659e-07 +228100 12.5435 7.28174e-10 +228200 14.8308 1.57032e-11 +228300 13.9464 6.92231e-11 +228400 13.9772 6.57395e-11 +228500 13.094 2.89243e-10 +228600 10.174 3.87612e-08 +228700 15.7262 3.49708e-12 +228800 15.7868 3.15924e-12 +228900 14.6987 1.96e-11 +229000 12.2939 1.1068e-09 +229100 11.0021 9.66356e-09 +229200 13.3794 1.79188e-10 +229300 14.5028 2.72255e-11 +229400 14.4476 2.98645e-11 +229500 13.1928 2.45047e-10 +229600 12.5816 6.83093e-10 +229700 12.163 1.3787e-09 +229800 11.963 1.92809e-09 +229900 11.0363 9.12524e-09 +230000 10.3149 3.06044e-08 +230100 13.9895 6.44027e-11 +230200 12.4355 8.7282e-10 +230300 15.9164 2.54185e-12 +230400 13.2034 2.40739e-10 +230500 14.9296 1.33058e-11 +230600 12.0524 1.65973e-09 +230700 12.8934 4.04899e-10 +230800 11.0656 8.68789e-09 +230900 15.1014 9.97326e-12 +231000 11.5171 4.07363e-09 +231100 11.4509 4.55205e-09 +231200 13.1353 2.69881e-10 +231300 14.4547 2.95102e-11 +231400 16.7477 6.30356e-13 +231500 15.3209 6.90181e-12 +231600 13.8001 8.84822e-11 +231700 13.1854 2.48122e-10 +231800 11.6558 3.22821e-09 +231900 12.1973 1.30148e-09 +232000 13.681 1.08045e-10 +232100 16.6582 7.32413e-13 +232200 13.6692 1.10206e-10 +232300 12.3226 1.05475e-09 +232400 15.9438 2.42762e-12 +232500 14.0029 6.29692e-11 +232600 14.8427 1.53923e-11 +232700 13.1874 2.47284e-10 +232800 12.6198 6.40729e-10 +232900 14.582 2.38375e-11 +233000 12.0998 1.53276e-09 +233100 13.1929 2.45006e-10 +233200 11.2805 6.05773e-09 +233300 14.1631 4.81292e-11 +233400 12.8938 4.04672e-10 +233500 12.984 3.4785e-10 +233600 13.336 1.92728e-10 +233700 9.94825 5.66058e-08 +233800 13.6286 1.17975e-10 +233900 19.3247 8.36077e-15 +234000 14.821 1.59651e-11 +234100 13.1764 2.5189e-10 +234200 10.4151 2.58671e-08 +234300 13.2641 2.17417e-10 +234400 12.2799 1.13324e-09 +234500 12.151 1.40676e-09 +234600 11.7703 2.66415e-09 +234700 11.0661 8.68003e-09 +234800 13.1805 2.50155e-10 +234900 14.2233 4.3503e-11 +235000 18.5193 3.22842e-14 +235100 10.4345 2.50397e-08 +235200 12.2871 1.1196e-09 +235300 11.4834 4.31034e-09 +235400 12.0216 1.74757e-09 +235500 10.9856 9.93482e-09 +235600 13.3927 1.75249e-10 +235700 14.7177 1.89827e-11 +235800 11.6078 3.49893e-09 +235900 14.1259 5.12262e-11 +236000 12.905 3.97124e-10 +236100 13.2031 2.40854e-10 +236200 15.2617 7.62233e-12 +236300 14.8974 1.40431e-11 +236400 12.0104 1.78073e-09 +236500 11.9411 2.00024e-09 +236600 17.4953 1.79864e-13 +236700 12.5971 6.65604e-10 +236800 14.8216 1.5947e-11 +236900 13.7147 1.02104e-10 +237000 16.0276 2.10937e-12 +237100 13.0696 3.01325e-10 +237200 13.4842 1.50315e-10 +237300 10.0903 4.46012e-08 +237400 15.4662 5.40946e-12 +237500 17.3832 2.17086e-13 +237600 13.5459 1.35518e-10 +237700 13.8939 7.55955e-11 +237800 12.6169 6.43886e-10 +237900 12.9163 3.89663e-10 +238000 12.3092 1.07878e-09 +238100 11.741 2.79798e-09 +238200 16.0426 2.05703e-12 +238300 12.737 5.26398e-10 +238400 12.1504 1.40816e-09 +238500 12.7446 5.19696e-10 +238600 12.9001 4.00418e-10 +238700 13.3621 1.84484e-10 +238800 13.1788 2.50855e-10 +238900 14.8047 1.64069e-11 +239000 12.8291 4.51047e-10 +239100 10.5588 2.03286e-08 +239200 13.7991 8.86254e-11 +239300 12.5292 7.45936e-10 +239400 15.116 9.73349e-12 +239500 11.4476 4.57716e-09 +239600 12.0821 1.57894e-09 +239700 13.777 9.19753e-11 +239800 12.6601 5.98856e-10 +239900 13.146 2.65071e-10 +240000 12.6136 6.47457e-10 +240100 12.6875 5.71937e-10 +240200 10.5156 2.18537e-08 +240300 14.5148 2.66808e-11 +240400 11.6975 3.01015e-09 +240500 12.205 1.28491e-09 +240600 11.8101 2.49197e-09 +240700 9.55298 1.09851e-07 +240800 11.4408 4.63004e-09 +240900 10.528 2.14044e-08 +241000 12.5406 7.31767e-10 +241100 12.509 7.71612e-10 +241200 13.3742 1.80752e-10 +241300 9.60722 1.00298e-07 +241400 11.7099 2.94823e-09 +241500 13.4717 1.53498e-10 +241600 14.444 3.00448e-11 +241700 13.8298 8.41743e-11 +241800 14.1504 4.91652e-11 +241900 13.7303 9.94714e-11 +242000 14.7977 1.66003e-11 +242100 11.5844 3.63902e-09 +242200 13.7923 8.96493e-11 +242300 11.4328 4.69271e-09 +242400 15.1289 9.52455e-12 +242500 11.5733 3.70733e-09 +242600 15.5646 4.58574e-12 +242700 11.7725 2.6543e-09 +242800 12.0893 1.55998e-09 +242900 13.1336 2.7062e-10 +243000 13.2841 2.10263e-10 +243100 12.1734 1.3547e-09 +243200 14.1074 5.28451e-11 +243300 10.5068 2.21807e-08 +243400 13.1348 2.701e-10 +243500 14.5217 2.63723e-11 +243600 14.0759 5.57077e-11 +243700 16.161 1.68641e-12 +243800 11.1857 7.10175e-09 +243900 12.2639 1.16402e-09 +244000 12.0571 1.64653e-09 +244100 11.7681 2.67369e-09 +244200 11.848 2.33852e-09 +244300 14.3071 3.78009e-11 +244400 13.2728 2.14265e-10 +244500 12.6009 6.61373e-10 +244600 10.9292 1.09204e-08 +244700 13.5447 1.3581e-10 +244800 13.7433 9.73307e-11 +244900 15.0266 1.1308e-11 +245000 10.8131 1.3269e-08 +245100 13.4798 1.51427e-10 +245200 16.7336 6.45401e-13 +245300 12.8848 4.10821e-10 +245400 11.3524 5.3696e-09 +245500 10.9652 1.02816e-08 +245600 12.7104 5.50368e-10 +245700 11.7653 2.68653e-09 +245800 11.0923 8.30694e-09 +245900 12.5193 7.58378e-10 +246000 15.9608 2.35945e-12 +246100 14.6002 2.31183e-11 +246200 11.3188 5.68087e-09 +246300 12.9317 3.79738e-10 +246400 13.8323 8.38335e-11 +246500 13.3308 1.94412e-10 +246600 13.5189 1.41815e-10 +246700 14.4411 3.01903e-11 +246800 14.3203 3.69734e-11 +246900 13.9855 6.48308e-11 +247000 12.7524 5.12967e-10 +247100 12.1662 1.37134e-09 +247200 15.3637 6.42347e-12 +247300 12.3198 1.05976e-09 +247400 12.6161 6.44713e-10 +247500 14.5067 2.70472e-11 +247600 12.41 9.11034e-10 +247700 10.497 2.25462e-08 +247800 12.4981 7.85827e-10 +247900 11.8515 2.32466e-09 +248000 13.893 7.5717e-11 +248100 10.522 2.16225e-08 +248200 15.5839 4.44019e-12 +248300 13.6289 1.17918e-10 +248400 12.9541 3.65713e-10 +248500 9.9141 5.99429e-08 +248600 13.4519 1.5867e-10 +248700 11.9383 2.0099e-09 +248800 10.2154 3.61592e-08 +248900 14.5952 2.33166e-11 +249000 12.6052 6.56657e-10 +249100 12.8783 4.15315e-10 +249200 14.7273 1.86801e-11 +249300 13.3184 1.9851e-10 +249400 13.6276 1.18175e-10 +249500 11.0485 8.9406e-09 +249600 14.5551 2.49368e-11 +249700 14.3314 3.62889e-11 +249800 10.6157 1.84778e-08 +249900 14.4266 3.09374e-11 +250000 11.667 3.16808e-09 +250100 12.9999 3.38665e-10 +250200 14.1717 4.74422e-11 +250300 12.1227 1.47509e-09 +250400 13.2263 2.31643e-10 +250500 11.7416 2.79522e-09 +250600 12.0001 1.81196e-09 +250700 11.1707 7.28365e-09 +250800 11.0284 9.24703e-09 +250900 16.8015 5.7595e-13 +251000 13.3206 1.97752e-10 +251100 11.6896 3.05015e-09 +251200 15.1553 9.11253e-12 +251300 12.9986 3.39412e-10 +251400 13.5391 1.37074e-10 +251500 10.7601 1.45035e-08 +251600 13.1524 2.62248e-10 +251700 12.6103 6.5099e-10 +251800 11.0909 8.32581e-09 +251900 8.79783 3.89873e-07 +252000 13.3262 1.95905e-10 +252100 11.8773 2.2262e-09 +252200 11.2178 6.73021e-09 +252300 12.9809 3.49665e-10 +252400 11.678 3.11005e-09 +252500 12.1606 1.38416e-09 +252600 15.4208 5.83681e-12 +252700 12.6663 5.92675e-10 +252800 14.352 3.50561e-11 +252900 9.96248 5.527e-08 +253000 11.3501 5.39033e-09 +253100 14.3807 3.34096e-11 +253200 13.928 7.14002e-11 +253300 13.5222 1.41014e-10 +253400 13.6799 1.08245e-10 +253500 11.7804 2.61929e-09 +253600 13.6368 1.16354e-10 +253700 13.8135 8.65142e-11 +253800 16.2451 1.46452e-12 +253900 10.7315 1.52146e-08 +254000 11.6164 3.44846e-09 +254100 12.6881 5.7136e-10 +254200 12.5626 7.05245e-10 +254300 12.6362 6.23329e-10 +254400 12.8042 4.7025e-10 +254500 14.1845 4.64306e-11 +254600 14.9099 1.37524e-11 +254700 15.8069 3.05442e-12 +254800 12.4701 8.23638e-10 +254900 13.2978 2.05479e-10 +255000 14.3097 3.76366e-11 +255100 12.5575 7.11295e-10 +255200 14.6388 2.16696e-11 +255300 15.6235 4.15477e-12 +255400 12.4639 8.32257e-10 +255500 12.2275 1.2372e-09 +255600 12.273 1.14627e-09 +255700 11.4554 4.5181e-09 +255800 12.1314 1.4537e-09 +255900 13.4737 1.52976e-10 +256000 16.0659 1.97812e-12 +256100 12.6678 5.91172e-10 +256200 15.8241 2.96777e-12 +256300 8.59065 5.51884e-07 +256400 13.7448 9.70759e-11 +256500 15.8893 2.66006e-12 +256600 14.1169 5.20077e-11 +256700 12.1665 1.37049e-09 +256800 15.6469 3.99446e-12 +256900 15.1389 9.36659e-12 +257000 10.7115 1.57339e-08 +257100 13.0245 3.24984e-10 +257200 15.8709 2.74344e-12 +257300 12.4457 8.58047e-10 +257400 14.717 1.90057e-11 +257500 14.4089 3.18654e-11 +257600 11.8608 2.28885e-09 +257700 10.5757 1.97603e-08 +257800 12.0259 1.735e-09 +257900 11.0583 8.79373e-09 +258000 12.7652 5.02072e-10 +258100 14.8495 1.52185e-11 +258200 11.0273 9.26419e-09 +258300 14.213 4.42672e-11 +258400 9.7782 7.52895e-08 +258500 13.7202 1.01167e-10 +258600 9.35912 1.52064e-07 +258700 13.5403 1.36807e-10 +258800 13.5907 1.25727e-10 +258900 10.9694 1.02088e-08 +259000 13.9029 7.44689e-11 +259100 13.3249 1.9634e-10 +259200 15.8113 3.03195e-12 +259300 13.2754 2.1335e-10 +259400 13.5886 1.26159e-10 +259500 10.4125 2.59804e-08 +259600 13.2088 2.38548e-10 +259700 14.6202 2.23591e-11 +259800 13.1452 2.65417e-10 +259900 12.6816 5.7762e-10 +260000 11.2875 5.9869e-09 +260100 11.2502 6.3737e-09 +260200 13.9434 6.95705e-11 +260300 14.0667 5.65718e-11 +260400 17.4915 1.81025e-13 +260500 14.6847 2.00649e-11 +260600 13.1672 2.55806e-10 +260700 13.8992 7.49264e-11 +260800 13.3625 1.84356e-10 +260900 14.1441 4.96906e-11 +261000 15.8059 3.05942e-12 +261100 15.4377 5.67372e-12 +261200 12.6781 5.8106e-10 +261300 13.0167 3.2928e-10 +261400 11.5847 3.63698e-09 +261500 13.9833 6.50677e-11 +261600 10.4718 2.35224e-08 +261700 11.2135 6.77836e-09 +261800 14.4082 3.19036e-11 +261900 13.1982 2.42846e-10 +262000 14.1792 4.68485e-11 +262100 13.295 2.06442e-10 +262200 14.7722 1.73248e-11 +262300 9.63678 9.5447e-08 +262400 13.7774 9.19134e-11 +262500 12.1436 1.42423e-09 +262600 13.2293 2.30499e-10 +262700 10.0497 4.7744e-08 +262800 12.2991 1.09716e-09 +262900 11.8297 2.41146e-09 +263000 14.5862 2.36679e-11 +263100 14.3221 3.68595e-11 +263200 12.4268 8.85662e-10 +263300 13.8709 7.85701e-11 +263400 13.1894 2.46433e-10 +263500 12.0642 1.62716e-09 +263600 14.5179 2.65426e-11 +263700 12.8855 4.10325e-10 +263800 12.5592 7.09262e-10 +263900 13.7553 9.5385e-11 +264000 12.0732 1.60263e-09 +264100 14.0786 5.5454e-11 +264200 10.3076 3.09816e-08 +264300 12.7584 5.07844e-10 +264400 13.1194 2.77168e-10 +264500 14.514 2.67148e-11 +264600 13.4069 1.71127e-10 +264700 10.9737 1.0136e-08 +264800 12.9328 3.79036e-10 +264900 11.1586 7.43283e-09 +265000 12.2403 1.21096e-09 +265100 15.7298 3.47596e-12 +265200 16.7128 6.68373e-13 +265300 10.9581 1.0404e-08 +265400 12.819 4.58754e-10 +265500 12.5881 6.75688e-10 +265600 12.6875 5.71986e-10 +265700 12.4749 8.17003e-10 +265800 13.1698 2.5469e-10 +265900 11.0969 8.24303e-09 +266000 12.3721 9.70756e-10 +266100 11.865 2.27271e-09 +266200 11.5216 4.04292e-09 +266300 15.5717 4.53192e-12 +266400 13.2841 2.10248e-10 +266500 15.7504 3.35787e-12 +266600 15.0106 1.1615e-11 +266700 10.9479 1.05837e-08 +266800 12.713 5.47971e-10 +266900 12.8458 4.38554e-10 +267000 13.2748 2.13567e-10 +267100 10.2173 3.60492e-08 +267200 9.23761 1.86445e-07 +267300 10.9659 1.02689e-08 +267400 10.8558 1.23514e-08 +267500 11.0543 8.85412e-09 +267600 13.3765 1.80075e-10 +267700 12.0256 1.73607e-09 +267800 12.5319 7.42484e-10 +267900 13.0683 3.01983e-10 +268000 11.4502 4.55727e-09 +268100 15.4522 5.53732e-12 +268200 14.4824 2.81701e-11 +268300 12.7315 5.31235e-10 +268400 13.1429 2.66435e-10 +268500 15.7476 3.37392e-12 +268600 12.8533 4.33075e-10 +268700 14.8097 1.62686e-11 +268800 15.6299 4.1103e-12 +268900 13.7367 9.84102e-11 +269000 14.403 3.21848e-11 +269100 14.9179 1.35682e-11 +269200 11.1118 8.04021e-09 +269300 13.1293 2.72594e-10 +269400 13.4677 1.54513e-10 +269500 15.4804 5.282e-12 +269600 13.4642 1.55442e-10 +269700 10.9793 1.00403e-08 +269800 12.1436 1.42427e-09 +269900 13.8039 8.79146e-11 +270000 13.3397 1.91544e-10 +270100 13.6985 1.04928e-10 +270200 11.5612 3.78324e-09 +270300 13.3641 1.83856e-10 +270400 14.9096 1.37596e-11 +270500 11.206 6.86492e-09 +270600 10.6515 1.74001e-08 +270700 12.0251 1.73749e-09 +270800 13.8627 7.96546e-11 +270900 15.7746 3.22431e-12 +271000 16.9024 4.86232e-13 +271100 13.8162 8.61202e-11 +271200 12.6518 6.07258e-10 +271300 10.3615 2.82996e-08 +271400 13.5156 1.42582e-10 +271500 13.7399 9.78741e-11 +271600 10.3753 2.76559e-08 +271700 11.0428 9.02552e-09 +271800 11.0023 9.65971e-09 +271900 13.2805 2.11524e-10 +272000 16.0536 2.01945e-12 +272100 14.0742 5.58662e-11 +272200 13.6866 1.0703e-10 +272300 15.5217 4.92808e-12 +272400 11.963 1.92812e-09 +272500 12.8676 4.22844e-10 +272600 13.6894 1.06527e-10 +272700 14.4995 2.73761e-11 +272800 12.3862 9.48032e-10 +272900 14.4606 2.92197e-11 +273000 13.8236 8.50662e-11 +273100 9.45222 1.30079e-07 +273200 13.9525 6.85202e-11 +273300 12.1316 1.45319e-09 +273400 10.567 2.00497e-08 +273500 11.7593 2.71346e-09 +273600 10.957 1.04237e-08 +273700 12.053 1.6581e-09 +273800 10.6796 1.66002e-08 +273900 15.8736 2.73121e-12 +274000 11.2161 6.74896e-09 +274100 15.4734 5.34449e-12 +274200 14.4365 3.04257e-11 +274300 14.9067 1.38268e-11 +274400 16.1737 1.65082e-12 +274500 13.5895 1.2598e-10 +274600 12.2182 1.25666e-09 +274700 12.2569 1.17768e-09 +274800 11.6008 3.5398e-09 +274900 11.9831 1.86413e-09 +275000 12.6034 6.58559e-10 +275100 11.5898 3.6057e-09 +275200 15.8309 2.93368e-12 +275300 15.3485 6.58957e-12 +275400 12.3413 1.02229e-09 +275500 12.3521 1.00391e-09 +275600 12.5737 6.92297e-10 +275700 13.5832 1.27304e-10 +275800 11.7902 2.57641e-09 +275900 14.4828 2.815e-11 +276000 13.1017 2.85497e-10 +276100 12.7779 4.91508e-10 +276200 12.6849 5.74435e-10 +276300 14.4558 2.94587e-11 +276400 12.7453 5.19128e-10 +276500 12.9931 3.42535e-10 +276600 13.7974 8.88843e-11 +276700 14.3921 3.27795e-11 +276800 11.8587 2.29672e-09 +276900 14.0455 5.86286e-11 +277000 10.359 2.84197e-08 +277100 13.6519 1.13453e-10 +277200 16.4491 1.04017e-12 +277300 11.2184 6.72368e-09 +277400 12.6343 6.25376e-10 +277500 12.8912 4.0638e-10 +277600 15.479 5.29392e-12 +277700 13.5857 1.26767e-10 +277800 15.0872 1.02141e-11 +277900 9.65613 9.23975e-08 +278000 11.9827 1.8655e-09 +278100 16.1659 1.67276e-12 +278200 14.087 5.468e-11 +278300 14.6313 2.19439e-11 +278400 15.084 1.02697e-11 +278500 11.8657 2.2699e-09 +278600 14.0169 6.15043e-11 +278700 9.40818 1.40053e-07 +278800 11.1251 7.86214e-09 +278900 11.3388 5.49346e-09 +279000 11.1014 8.18093e-09 +279100 14.3033 3.80455e-11 +279200 11.9708 1.9031e-09 +279300 12.5091 7.71499e-10 +279400 12.2006 1.29446e-09 +279500 12.633 6.26673e-10 +279600 11.0378 9.10207e-09 +279700 14.0644 5.67975e-11 +279800 17.3832 2.17084e-13 +279900 10.0338 4.90394e-08 +280000 21.0156 4.90338e-16 +280100 12.1455 1.41964e-09 +280200 10.2322 3.51562e-08 +280300 11.9054 2.12371e-09 +280400 14.7185 1.89593e-11 +280500 13.2212 2.33654e-10 +280600 12.9361 3.76945e-10 +280700 12.813 4.6338e-10 +280800 14.4014 3.22732e-11 +280900 12.9392 3.74971e-10 +281000 11.4719 4.39475e-09 +281100 10.1155 4.27613e-08 +281200 13.3538 1.87062e-10 +281300 12.2454 1.20072e-09 +281400 14.294 3.8642e-11 +281500 12.7551 5.10652e-10 +281600 14.6028 2.30194e-11 +281700 12.191 1.31532e-09 +281800 16.3386 1.25187e-12 +281900 13.5546 1.33572e-10 +282000 13.8879 7.63638e-11 +282100 11.6952 3.02136e-09 +282200 15.4386 5.66492e-12 +282300 8.92454 3.15222e-07 +282400 11.6623 3.19292e-09 +282500 14.829 1.575e-11 +282600 11.7775 2.63218e-09 +282700 11.721 2.89346e-09 +282800 12.31 1.07739e-09 +282900 13.0368 3.18325e-10 +283000 10.748 1.47994e-08 +283100 11.9137 2.09457e-09 +283200 12.8868 4.09457e-10 +283300 12.9973 3.40127e-10 +283400 12.7613 5.05372e-10 +283500 10.0418 4.83829e-08 +283600 11.9419 1.99752e-09 +283700 11.7519 2.74749e-09 +283800 12.0938 1.5482e-09 +283900 12.6468 6.12382e-10 +284000 14.0878 5.46096e-11 +284100 13.0483 3.12263e-10 +284200 12.0028 1.80361e-09 +284300 14.5186 2.65111e-11 +284400 13.7411 9.76901e-11 +284500 13.0745 2.98847e-10 +284600 11.5866 3.6252e-09 +284700 10.3002 3.13673e-08 +284800 14.0304 6.01237e-11 +284900 14.6146 2.25672e-11 +285000 11.4051 4.91547e-09 +285100 15.6285 4.11975e-12 +285200 10.7465 1.48362e-08 +285300 12.5775 6.87834e-10 +285400 15.3252 6.85229e-12 +285500 16.0491 2.03462e-12 +285600 12.7646 5.02564e-10 +285700 12.7455 5.18943e-10 +285800 12.2785 1.13584e-09 +285900 13.6566 1.12564e-10 +286000 11.397 4.98243e-09 +286100 14.1634 4.8106e-11 +286200 12.759 5.07324e-10 +286300 12.8485 4.36598e-10 +286400 12.7418 5.22168e-10 +286500 12.0179 1.75856e-09 +286600 10.5669 2.00519e-08 +286700 12.2174 1.25846e-09 +286800 13.2129 2.36941e-10 +286900 12.4389 8.67869e-10 +287000 12.5402 7.32287e-10 +287100 12.7834 4.86981e-10 +287200 12.7091 5.51603e-10 +287300 14.6067 2.28708e-11 +287400 13.1373 2.6896e-10 +287500 13.1708 2.54245e-10 +287600 14.1788 4.68759e-11 +287700 15.3242 6.86359e-12 +287800 10.9669 1.02518e-08 +287900 11.8175 2.46133e-09 +288000 14.5351 2.57868e-11 +288100 13.8956 7.53788e-11 +288200 15.0876 1.02071e-11 +288300 13.7524 9.58471e-11 +288400 13.4485 1.5958e-10 +288500 11.1228 7.89222e-09 +288600 14.1266 5.11643e-11 +288700 14.1865 4.62776e-11 +288800 13.6082 1.22074e-10 +288900 12.34 1.02445e-09 +289000 10.1373 4.1221e-08 +289100 15.8651 2.77034e-12 +289200 13.9988 6.34062e-11 +289300 9.54267 1.11769e-07 +289400 12.8551 4.31787e-10 +289500 12.4775 8.13493e-10 +289600 12.4704 8.23249e-10 +289700 12.3291 1.04345e-09 +289800 12.1633 1.37796e-09 +289900 14.8438 1.53657e-11 +290000 14.6128 2.26354e-11 +290100 12.3229 1.05433e-09 +290200 14.9883 1.20572e-11 +290300 13.1408 2.67383e-10 +290400 12.6575 6.01479e-10 +290500 13.8923 7.58072e-11 +290600 15.607 4.27116e-12 +290700 13.4444 1.60674e-10 +290800 14.0223 6.09464e-11 +290900 15.3688 6.36877e-12 +291000 13.6173 1.20237e-10 +291100 15.1585 9.06257e-12 +291200 12.1962 1.30389e-09 +291300 13.0455 3.13709e-10 +291400 12.3862 9.4803e-10 +291500 10.4732 2.34654e-08 +291600 12.8495 4.35861e-10 +291700 10.8688 1.20858e-08 +291800 12.6692 5.89773e-10 +291900 16.3547 1.21856e-12 +292000 13.8837 7.69053e-11 +292100 14.5692 2.43559e-11 +292200 12.9577 3.63489e-10 +292300 14.7125 1.91504e-11 +292400 11.3557 5.34031e-09 +292500 16.0515 2.02649e-12 +292600 11.9984 1.81692e-09 +292700 13.9327 7.08314e-11 +292800 12.7005 5.59633e-10 +292900 15.4284 5.76295e-12 +293000 13.5111 1.43668e-10 +293100 14.9485 1.28891e-11 +293200 13.6003 1.2371e-10 +293300 14.1722 4.74009e-11 +293400 9.85379 6.63243e-08 +293500 12.9172 3.891e-10 +293600 14.0002 6.32501e-11 +293700 12.3331 1.0365e-09 +293800 10.4168 2.57948e-08 +293900 15.4832 5.25731e-12 +294000 11.5489 3.86199e-09 +294100 10.1922 3.75981e-08 +294200 13.2302 2.30139e-10 +294300 12.1274 1.4635e-09 +294400 12.5632 7.04491e-10 +294500 14.5935 2.3383e-11 +294600 12.0594 1.64038e-09 +294700 14.6018 2.30574e-11 +294800 13.0197 3.27607e-10 +294900 12.6936 5.66096e-10 +295000 13.0512 3.10765e-10 +295100 12.7057 5.54757e-10 +295200 14.8721 1.46518e-11 +295300 13.2843 2.10192e-10 +295400 12.3613 9.88594e-10 +295500 13.5212 1.41259e-10 +295600 15.2364 7.95263e-12 +295700 13.2584 2.1953e-10 +295800 12.5153 7.63448e-10 +295900 11.1843 7.11877e-09 +296000 13.8695 7.87607e-11 +296100 10.8288 1.29236e-08 +296200 11.4597 4.48523e-09 +296300 15.0466 1.09337e-11 +296400 11.4506 4.55444e-09 +296500 14.4972 2.74782e-11 +296600 14.9529 1.27949e-11 +296700 14.3572 3.47536e-11 +296800 13.0799 2.9613e-10 +296900 10.9746 1.01203e-08 +297000 12.756 5.09855e-10 +297100 12.9346 3.77854e-10 +297200 10.4329 2.51052e-08 +297300 12.9512 3.67509e-10 +297400 12.5065 7.74863e-10 +297500 12.8153 4.616e-10 +297600 16.028 2.10808e-12 +297700 15.6579 3.92196e-12 +297800 13.2277 2.31104e-10 +297900 12.4268 8.85718e-10 +298000 13.0789 2.96662e-10 +298100 11.6506 3.25644e-09 +298200 14.6794 2.02439e-11 +298300 14.8502 1.51996e-11 +298400 8.70827 4.53073e-07 +298500 14.6688 2.06085e-11 +298600 13.2074 2.39131e-10 +298700 17.025 3.95874e-13 +298800 14.6024 2.30344e-11 +298900 11.5957 3.57058e-09 +299000 9.55278 1.09889e-07 +299100 12.26 1.17153e-09 +299200 12.5548 7.1455e-10 +299300 11.2789 6.074e-09 +299400 14.496 2.75379e-11 +299500 12.4342 8.74799e-10 +299600 11.4327 4.69321e-09 +299700 11.7675 2.67645e-09 +299800 11.0555 8.8357e-09 +299900 12.124 1.4719e-09 +300000 10.7174 1.55792e-08 +300100 9.09446 2.37044e-07 +300200 10.8168 1.31856e-08 +300300 12.4372 8.70353e-10 +300400 13.3904 1.75907e-10 +300500 10.9316 1.08768e-08 +300600 10.6953 1.61679e-08 +300700 14.8458 1.53139e-11 +300800 15.3371 6.71675e-12 +300900 12.8142 4.62446e-10 +301000 14.0631 5.69198e-11 +301100 12.9462 3.70612e-10 +301200 9.92654 5.87048e-08 +301300 12.0299 1.72346e-09 +301400 11.7475 2.76771e-09 +301500 12.532 7.42383e-10 +301600 14.8843 1.43557e-11 +301700 10.7329 1.51797e-08 +301800 13.003 3.36899e-10 +301900 12.4952 7.89648e-10 +302000 12.8666 4.2354e-10 +302100 12.3608 9.8936e-10 +302200 12.0319 1.71782e-09 +302300 11.4868 4.28606e-09 +302400 15.6579 3.92177e-12 +302500 12.4278 8.84232e-10 +302600 14.9956 1.19109e-11 +302700 10.4133 2.59445e-08 +302800 13.2946 2.06592e-10 +302900 15.9289 2.48935e-12 +303000 10.5067 2.21822e-08 +303100 10.247 3.42943e-08 +303200 12.8641 4.25343e-10 +303300 14.2942 3.86259e-11 +303400 13.1702 2.54534e-10 +303500 12.3867 9.47246e-10 +303600 10.2415 3.46123e-08 +303700 13.1739 2.52958e-10 +303800 16.8629 5.19595e-13 +303900 16.5236 9.17948e-13 +304000 15.5899 4.39552e-12 +304100 13.6423 1.15294e-10 +304200 16.2837 1.37277e-12 +304300 12.4284 8.83354e-10 +304400 11.7674 2.67677e-09 +304500 13.4439 1.60831e-10 +304600 13.0011 3.38015e-10 +304700 10.3026 3.12404e-08 +304800 13.7901 8.99813e-11 +304900 13.6146 1.20777e-10 +305000 13.0399 3.1672e-10 +305100 10.7013 1.60061e-08 +305200 13.1043 2.84248e-10 +305300 13.2299 2.30283e-10 +305400 15.2747 7.45803e-12 +305500 12.7279 5.3449e-10 +305600 13.36 1.8513e-10 +305700 16.6798 7.06376e-13 +305800 10.6276 1.81133e-08 +305900 10.8101 1.33368e-08 +306000 7.79008 2.11374e-06 +306100 12.7606 5.05952e-10 +306200 12.6769 5.82245e-10 +306300 11.5839 3.64174e-09 +306400 13.6634 1.1128e-10 +306500 13.5968 1.24445e-10 +306600 12.2508 1.1898e-09 +306700 13.9042 7.43065e-11 +306800 12.8545 4.3219e-10 +306900 14.0321 5.99601e-11 +307000 13.8881 7.63436e-11 +307100 15.6652 3.87396e-12 +307200 15.0593 1.07047e-11 +307300 12.3138 1.07058e-09 +307400 12.8613 4.27284e-10 +307500 11.2403 6.48074e-09 +307600 11.8146 2.47313e-09 +307700 14.5564 2.48818e-11 +307800 12.5693 6.97334e-10 +307900 14.5925 2.34188e-11 +308000 15.1352 9.42369e-12 +308100 14.2567 4.11392e-11 +308200 13.8341 8.35723e-11 +308300 14.7695 1.74046e-11 +308400 12.9535 3.66115e-10 +308500 13.8063 8.75696e-11 +308600 15.5968 4.3452e-12 +308700 17.4244 2.02599e-13 +308800 10.6342 1.79113e-08 +308900 13.363 1.84204e-10 +309000 14.0201 6.11764e-11 +309100 15.7518 3.35027e-12 +309200 14.2627 4.0722e-11 +309300 10.8193 1.31305e-08 +309400 14.1926 4.58063e-11 +309500 11.4593 4.4881e-09 +309600 11.0569 8.81563e-09 +309700 15.8279 2.94852e-12 +309800 14.9663 1.25119e-11 +309900 11.916 2.08638e-09 +310000 10.3997 2.6544e-08 +310100 12.5179 7.60184e-10 +310200 10.7113 1.57382e-08 +310300 9.04607 2.57089e-07 +310400 11.2115 6.80162e-09 +310500 13.1486 2.63904e-10 +310600 11.5479 3.86821e-09 +310700 13.8062 8.75812e-11 +310800 9.9244 5.8916e-08 +310900 16.3732 1.18139e-12 +311000 13.61 1.2172e-10 +311100 13.8906 7.60162e-11 +311200 13.0855 2.93374e-10 +311300 10.8611 1.22427e-08 +311400 14.7959 1.66498e-11 +311500 13.8741 7.81497e-11 +311600 14.4301 3.07529e-11 +311700 13.3548 1.86738e-10 +311800 11.894 2.16466e-09 +311900 12.7998 4.73786e-10 +312000 11.0235 9.32309e-09 +312100 14.4299 3.07649e-11 +312200 14.0519 5.80007e-11 +312300 13.6161 1.20471e-10 +312400 10.2361 3.493e-08 +312500 12.786 4.84848e-10 +312600 12.7487 5.16165e-10 +312700 12.2526 1.18616e-09 +312800 14.1669 4.78259e-11 +312900 15.0909 1.01512e-11 +313000 12.7618 5.04924e-10 +313100 13.6179 1.20109e-10 +313200 13.3559 1.86412e-10 +313300 13.9143 7.3052e-11 +313400 13.0733 2.99453e-10 +313500 13.6382 1.16086e-10 +313600 15.6801 3.77819e-12 +313700 15.2151 8.24266e-12 +313800 13.8601 8.00156e-11 +313900 13.6642 1.11125e-10 +314000 13.9649 6.7106e-11 +314100 13.3561 1.86325e-10 +314200 15.8492 2.84517e-12 +314300 12.6472 6.11902e-10 +314400 15.3325 6.76853e-12 +314500 14.5447 2.53756e-11 +314600 14.7978 1.65982e-11 +314700 13.8146 8.63529e-11 +314800 11.013 9.48935e-09 +314900 13.2961 2.06054e-10 +315000 12.5078 7.73146e-10 +315100 15.4045 5.9986e-12 +315200 15.2177 8.20629e-12 +315300 13.1374 2.68894e-10 +315400 11.7954 2.55416e-09 +315500 12.2676 1.15669e-09 +315600 13.0012 3.3794e-10 +315700 12.9072 3.95651e-10 +315800 15.272 7.49157e-12 +315900 14.7551 1.7829e-11 +316000 15.9468 2.41533e-12 +316100 13.2053 2.39955e-10 +316200 12.8862 4.09865e-10 +316300 16.5472 8.8231e-13 +316400 14.5251 2.62221e-11 +316500 11.3592 5.30932e-09 +316600 12.2868 1.12009e-09 +316700 12.7273 5.34994e-10 +316800 11.3987 4.96844e-09 +316900 11.3434 5.45142e-09 +317000 7.00286 7.91645e-06 +317100 12.5367 7.3661e-10 +317200 15.0043 1.17392e-11 +317300 13.3831 1.78094e-10 +317400 12.1561 1.39463e-09 +317500 10.8722 1.2016e-08 +317600 12.0395 1.69583e-09 +317700 12.622 6.38327e-10 +317800 13.9079 7.38404e-11 +317900 15.2721 7.49018e-12 +318000 13.0895 2.91389e-10 +318100 10.745 1.48747e-08 +318200 11.5385 3.92985e-09 +318300 15.6994 3.65775e-12 +318400 12.1532 1.40155e-09 +318500 10.8824 1.18124e-08 +318600 17.0631 3.71371e-13 +318700 15.9292 2.48774e-12 +318800 10.6882 1.63604e-08 +318900 12.7495 5.15468e-10 +319000 10.9963 9.75837e-09 +319100 10.5308 2.1305e-08 +319200 12.8336 4.47628e-10 +319300 11.878 2.22378e-09 +319400 11.3366 5.514e-09 +319500 14.7328 1.85105e-11 +319600 12.2787 1.1355e-09 +319700 10.4783 2.3268e-08 +319800 12.4149 9.0355e-10 +319900 11.4832 4.31229e-09 +320000 13.4206 1.67222e-10 +320100 15.6848 3.74876e-12 +320200 15.0744 1.04358e-11 +320300 14.8092 1.62833e-11 +320400 12.5153 7.63552e-10 +320500 12.3129 1.07218e-09 +320600 11.2743 6.12177e-09 +320700 12.0302 1.72275e-09 +320800 12.3879 9.45391e-10 +320900 12.2674 1.1572e-09 +321000 13.6744 1.09249e-10 +321100 13.0267 3.23803e-10 +321200 13.6138 1.20936e-10 +321300 13.539 1.37109e-10 +321400 12.2866 1.12051e-09 +321500 12.9103 3.93626e-10 +321600 11.9747 1.89067e-09 +321700 13.9842 6.49737e-11 +321800 12.9838 3.47966e-10 +321900 12.4305 8.80181e-10 +322000 13.3562 1.86319e-10 +322100 14.8867 1.42985e-11 +322200 13.2068 2.39362e-10 +322300 12.9296 3.81046e-10 +322400 12.0357 1.70682e-09 +322500 14.8516 1.51652e-11 +322600 13.7284 9.9787e-11 +322700 15.6165 4.20345e-12 +322800 12.9754 3.52852e-10 +322900 13.0005 3.38333e-10 +323000 12.4897 7.97046e-10 +323100 15.6889 3.72275e-12 +323200 13.3872 1.76858e-10 +323300 12.9739 3.53782e-10 +323400 14.4124 3.16805e-11 +323500 11.3611 5.29221e-09 +323600 11.1918 7.02949e-09 +323700 15.0155 1.15198e-11 +323800 12.4408 8.65063e-10 +323900 10.2014 3.70183e-08 +324000 12.6646 5.94343e-10 +324100 10.0122 5.08488e-08 +324200 10.8502 1.24684e-08 +324300 11.9903 1.84187e-09 +324400 13.1146 2.7941e-10 +324500 14.6271 2.21001e-11 +324600 13.0537 3.09451e-10 +324700 11.2893 5.96928e-09 +324800 13.839 8.28967e-11 +324900 10.4108 2.60544e-08 +325000 14.5965 2.32624e-11 +325100 12.7145 5.46589e-10 +325200 15.3256 6.84769e-12 +325300 12.1748 1.35162e-09 +325400 12.7276 5.34724e-10 +325500 13.0688 3.01688e-10 +325600 14.3435 3.55637e-11 +325700 15.7644 3.28034e-12 +325800 13.5247 1.40439e-10 +325900 15.1611 9.02328e-12 +326000 13.5317 1.38785e-10 +326100 13.6404 1.15655e-10 +326200 13.0736 2.99294e-10 +326300 12.6849 5.74466e-10 +326400 12.7691 4.98827e-10 +326500 13.515 1.42747e-10 +326600 13.1022 2.85281e-10 +326700 10.5672 2.00437e-08 +326800 11.5382 3.93175e-09 +326900 14.4303 3.0743e-11 +327000 13.6776 1.08671e-10 +327100 12.2925 1.1095e-09 +327200 7.52754 3.28328e-06 +327300 13.4934 1.48009e-10 +327400 10.2976 3.15051e-08 +327500 11.3104 5.76209e-09 +327600 13.483 1.50614e-10 +327700 12.8877 4.08785e-10 +327800 20.7 8.3248e-16 +327900 14.6608 2.08842e-11 +328000 13.7417 9.75849e-11 +328100 13.6172 1.20258e-10 +328200 11.5018 4.17927e-09 +328300 13.5321 1.38699e-10 +328400 14.1602 4.83608e-11 +328500 14.5687 2.43735e-11 +328600 14.3306 3.63398e-11 +328700 11.4701 4.4075e-09 +328800 14.7117 1.91769e-11 +328900 12.8545 4.32202e-10 +329000 12.3592 9.92061e-10 +329100 12.5351 7.38587e-10 +329200 10.5431 2.08714e-08 +329300 13.4533 1.58308e-10 +329400 13.4807 1.51198e-10 +329500 13.4164 1.68402e-10 +329600 12.2456 1.20034e-09 +329700 13.9431 6.96087e-11 +329800 11.7265 2.86696e-09 +329900 16.136 1.75865e-12 +330000 12.5401 7.32427e-10 +330100 13.2454 2.24348e-10 +330200 12.5891 6.74628e-10 +330300 11.6717 3.14282e-09 +330400 13.1711 2.54134e-10 +330500 13.0429 3.15099e-10 +330600 10.3865 2.71411e-08 +330700 6.93289 8.90233e-06 +330800 19.1779 1.06961e-14 +330900 14.4011 3.22854e-11 +331000 12.5318 7.42693e-10 +331100 12.1597 1.38626e-09 +331200 13.196 2.4375e-10 +331300 15.1524 9.1564e-12 +331400 11.4919 4.24974e-09 +331500 16.1551 1.70332e-12 +331600 15.6151 4.21386e-12 +331700 12.6066 6.55042e-10 +331800 11.8076 2.50228e-09 +331900 13.1215 2.76161e-10 +332000 12.319 1.0612e-09 +332100 14.7583 1.77349e-11 +332200 11.6167 3.44654e-09 +332300 10.4262 2.53893e-08 +332400 10.0053 5.14369e-08 +332500 15.7 3.65413e-12 +332600 14.4926 2.76911e-11 +332700 12.8582 4.29508e-10 +332800 13.0456 3.13707e-10 +332900 12.1245 1.47067e-09 +333000 15.82 2.98781e-12 +333100 10.9822 9.99166e-09 +333200 13.9272 7.14959e-11 +333300 15.427 5.77668e-12 +333400 13.1054 2.83749e-10 +333500 10.1618 3.9562e-08 +333600 12.2528 1.18582e-09 +333700 14.4655 2.89825e-11 +333800 12.1196 1.48266e-09 +333900 14.7619 1.76286e-11 +334000 15.1202 9.66464e-12 +334100 14.1035 5.31913e-11 +334200 13.927 7.15137e-11 +334300 11.4754 4.36855e-09 +334400 15.9009 2.60872e-12 +334500 13.2169 2.3535e-10 +334600 15.8539 2.82307e-12 +334700 14.109 5.26969e-11 +334800 13.0008 3.38179e-10 +334900 14.9174 1.35798e-11 +335000 11.0037 9.6386e-09 +335100 12.4409 8.6502e-10 +335200 14.7255 1.87388e-11 +335300 12.1382 1.43714e-09 +335400 13.4495 1.59306e-10 +335500 13.162 2.58033e-10 +335600 12.1977 1.30065e-09 +335700 12.1928 1.31144e-09 +335800 12.4534 8.47049e-10 +335900 16.6687 7.19613e-13 +336000 15.7895 3.14511e-12 +336100 12.4767 8.14508e-10 +336200 12.8519 4.34131e-10 +336300 13.1978 2.42996e-10 +336400 15.8353 2.91212e-12 +336500 13.4563 1.57516e-10 +336600 15.4975 5.13204e-12 +336700 14.0947 5.39835e-11 +336800 15.2679 7.54413e-12 +336900 13.3814 1.78607e-10 +337000 13.3142 1.99909e-10 +337100 12.4278 8.84232e-10 +337200 13.0343 3.19706e-10 +337300 12.5336 7.40407e-10 +337400 10.4946 2.26378e-08 +337500 11.0115 9.5127e-09 +337600 13.3771 1.7989e-10 +337700 17.1425 3.25051e-13 +337800 13.2215 2.3354e-10 +337900 14.3266 3.65837e-11 +338000 13.2448 2.24582e-10 +338100 12.8164 4.60739e-10 +338200 13.3138 2.00051e-10 +338300 12.9109 3.93222e-10 +338400 13.9935 6.39723e-11 +338500 11.5593 3.79514e-09 +338600 12.0986 1.5358e-09 +338700 14.3533 3.49821e-11 +338800 14.7106 1.92112e-11 +338900 14.8459 1.53112e-11 +339000 12.6381 6.21407e-10 +339100 12.4442 8.60188e-10 +339200 12.2875 1.11889e-09 +339300 12.1734 1.35477e-09 +339400 14.2981 3.83789e-11 +339500 9.80151 7.24036e-08 +339600 13.5982 1.24141e-10 +339700 9.04372 2.58103e-07 +339800 14.9524 1.28058e-11 +339900 15.1815 8.71981e-12 +340000 10.8065 1.34154e-08 +340100 9.92757 5.86037e-08 +340200 9.63403 9.58879e-08 +340300 13.6555 1.1276e-10 +340400 11.9493 1.97297e-09 +340500 12.6224 6.37957e-10 +340600 12.4318 8.78298e-10 +340700 10.3147 3.0615e-08 +340800 11.4936 4.2375e-09 +340900 11.205 6.87641e-09 +341000 9.05901 2.5157e-07 +341100 11.3244 5.62825e-09 +341200 12.2137 1.26628e-09 +341300 12.6556 6.03392e-10 +341400 14.9323 1.32444e-11 +341500 15.9415 2.43695e-12 +341600 12.6219 6.38497e-10 +341700 14.0843 5.49273e-11 +341800 11.9296 2.03939e-09 +341900 6.57967 1.60995e-05 +342000 12.8532 4.33189e-10 +342100 13.1009 2.85889e-10 +342200 11.4888 4.27143e-09 +342300 13.9411 6.98437e-11 +342400 11.7308 2.84633e-09 +342500 12.1202 1.48128e-09 +342600 12.0053 1.79605e-09 +342700 11.2814 6.0487e-09 +342800 14.5552 2.49332e-11 +342900 13.4909 1.48617e-10 +343000 10.8234 1.30416e-08 +343100 11.4465 4.58583e-09 +343200 11.3908 5.03482e-09 +343300 12.2661 1.15968e-09 +343400 13.4857 1.49917e-10 +343500 11.5293 3.99088e-09 +343600 14.805 1.63983e-11 +343700 10.8697 1.20672e-08 +343800 11.6658 3.17409e-09 +343900 14.1309 5.07999e-11 +344000 11.8829 2.20563e-09 +344100 12.0171 1.76104e-09 +344200 14.2968 3.84606e-11 +344300 11.3614 5.2894e-09 +344400 12.8591 4.28883e-10 +344500 13.2753 2.13364e-10 +344600 12.0562 1.64902e-09 +344700 12.0059 1.79444e-09 +344800 16.6398 7.55427e-13 +344900 14.3744 3.37641e-11 +345000 15.7875 3.1553e-12 +345100 12.5098 7.70608e-10 +345200 12.2513 1.18881e-09 +345300 16.2553 1.43976e-12 +345400 12.5973 6.65346e-10 +345500 13.5351 1.37998e-10 +345600 11.1628 7.37992e-09 +345700 15.7643 3.28069e-12 +345800 11.7465 2.77249e-09 +345900 13.2374 2.27388e-10 +346000 12.7309 5.31804e-10 +346100 14.4472 2.98856e-11 +346200 12.2065 1.28152e-09 +346300 15.6114 4.23959e-12 +346400 12.7341 5.28953e-10 +346500 12.1985 1.29888e-09 +346600 13.034 3.19837e-10 +346700 11.7824 2.61038e-09 +346800 13.9634 6.72762e-11 +346900 10.1721 3.88881e-08 +347000 12.0515 1.66218e-09 +347100 16.1852 1.61931e-12 +347200 11.0174 9.41812e-09 +347300 13.0496 3.11561e-10 +347400 12.9787 3.5093e-10 +347500 15.358 6.48563e-12 +347600 13.7722 9.27243e-11 +347700 15.4381 5.67028e-12 +347800 12.9818 3.49089e-10 +347900 14.8985 1.40189e-11 +348000 11.2429 6.45219e-09 +348100 12.2861 1.12144e-09 +348200 12.7258 5.36319e-10 +348300 15.9045 2.59324e-12 +348400 13.0088 3.33661e-10 +348500 12.7355 5.27682e-10 +348600 12.6855 5.73832e-10 +348700 16.2958 1.34507e-12 +348800 11.7418 2.79462e-09 +348900 14.2072 4.46952e-11 +349000 14.9558 1.27328e-11 +349100 14.1548 4.88043e-11 +349200 12.1056 1.51803e-09 +349300 14.0631 5.69213e-11 +349400 9.792 7.35676e-08 +349500 13.9712 6.64061e-11 +349600 15.707 3.61159e-12 +349700 10.8175 1.31718e-08 +349800 16.7753 6.01765e-13 +349900 13.3892 1.76285e-10 +350000 12.7652 5.02052e-10 +350100 14.0842 5.49422e-11 +350200 13.1661 2.56288e-10 +350300 14.2234 4.35003e-11 +350400 12.7099 5.50906e-10 +350500 14.3892 3.2938e-11 +350600 13.6272 1.18245e-10 +350700 12.5701 6.96446e-10 +350800 16.7129 6.68241e-13 +350900 14.1647 4.80037e-11 +351000 10.9878 9.89886e-09 +351100 13.8221 8.52683e-11 +351200 13.1425 2.6662e-10 +351300 13.6623 1.11488e-10 +351400 13.7852 9.07151e-11 +351500 10.427 2.5355e-08 +351600 12.9631 3.60223e-10 +351700 13.0088 3.33652e-10 +351800 13.1656 2.56491e-10 +351900 13.8831 7.69753e-11 +352000 13.6706 1.09945e-10 +352100 15.0912 1.0147e-11 +352200 11.8424 2.36066e-09 +352300 14.3466 3.53798e-11 +352400 11.7791 2.62497e-09 +352500 13.1133 2.80008e-10 +352600 13.7166 1.01783e-10 +352700 13.5405 1.36763e-10 +352800 13.4705 1.53789e-10 +352900 15.432 5.72799e-12 +353000 15.4449 5.60534e-12 +353100 14.1171 5.19878e-11 +353200 12.3579 9.94114e-10 +353300 13.0677 3.02243e-10 +353400 12.6898 5.69772e-10 +353500 12.2723 1.14774e-09 +353600 15.9318 2.4771e-12 +353700 12.0898 1.55874e-09 +353800 14.2051 4.48531e-11 +353900 14.5901 2.35131e-11 +354000 11.764 2.69208e-09 +354100 14.4742 2.85598e-11 +354200 11.8898 2.18018e-09 +354300 11.2968 5.89477e-09 +354400 10.1198 4.24526e-08 +354500 11.0376 9.1047e-09 +354600 12.4258 8.87221e-10 +354700 14.9419 1.30338e-11 +354800 16.3514 1.22529e-12 +354900 13.1926 2.45123e-10 +355000 13.5064 1.44819e-10 +355100 14.2793 3.96043e-11 +355200 15.2056 8.37456e-12 +355300 14.6722 2.04883e-11 +355400 9.86535 6.50503e-08 +355500 12.8133 4.63139e-10 +355600 12.9064 3.96214e-10 +355700 12.7209 5.40775e-10 +355800 13.2144 2.36348e-10 +355900 10.475 2.33969e-08 +356000 12.0291 1.72587e-09 +356100 12.8033 4.70996e-10 +356200 13.7121 1.02551e-10 +356300 14.7857 1.6939e-11 +356400 13.7541 9.55725e-11 +356500 14.5646 2.45422e-11 +356600 13.7535 9.56765e-11 +356700 8.3909 7.71545e-07 +356800 14.2212 4.36578e-11 +356900 13.381 1.78721e-10 +357000 13.9493 6.88877e-11 +357100 12.6785 5.80663e-10 +357200 10.8663 1.2137e-08 +357300 15.3913 6.13302e-12 +357400 13.2485 2.23177e-10 +357500 14.818 1.60458e-11 +357600 14.0486 5.83158e-11 +357700 12.9445 3.71668e-10 +357800 14.9099 1.37512e-11 +357900 16.9525 4.4709e-13 +358000 13.9032 7.44351e-11 +358100 11.2494 6.3823e-09 +358200 11.1769 7.20727e-09 +358300 11.5129 4.10266e-09 +358400 11.8946 2.16261e-09 +358500 13.153 2.61988e-10 +358600 13.6916 1.06137e-10 +358700 11.5947 3.57633e-09 +358800 11.2922 5.94028e-09 +358900 14.8493 1.52243e-11 +359000 14.3637 3.43751e-11 +359100 16.4737 9.98033e-13 +359200 14.7873 1.68935e-11 +359300 10.7216 1.54709e-08 +359400 12.3537 1.00119e-09 +359500 13.9982 6.34673e-11 +359600 12.6383 6.21105e-10 +359700 13.7425 9.74625e-11 +359800 13.8104 8.69614e-11 +359900 12.7425 5.21551e-10 +360000 12.2445 1.20238e-09 +360100 9.46848 1.26579e-07 +360200 11.4087 4.88551e-09 +360300 13.2378 2.27249e-10 +360400 12.2694 1.15331e-09 +360500 14.8579 1.50059e-11 +360600 12.9361 3.76923e-10 +360700 13.4044 1.7183e-10 +360800 10.0791 4.5449e-08 +360900 9.6381 9.52357e-08 +361000 9.40674 1.40391e-07 +361100 10.0248 4.97819e-08 +361200 13.0672 3.02537e-10 +361300 14.0331 5.98546e-11 +361400 13.8888 7.62441e-11 +361500 12.9534 3.66156e-10 +361600 13.4191 1.67645e-10 +361700 12.3447 1.01647e-09 +361800 12.4907 7.95703e-10 +361900 13.3546 1.86797e-10 +362000 11.2155 6.75574e-09 +362100 13.3741 1.80799e-10 +362200 13.2879 2.08917e-10 +362300 11.6368 3.33273e-09 +362400 12.1163 1.49108e-09 +362500 13.1255 2.74342e-10 +362600 12.0666 1.6205e-09 +362700 10.7585 1.45405e-08 +362800 12.4263 8.86376e-10 +362900 12.3046 1.08715e-09 +363000 12.5224 7.54457e-10 +363100 12.5983 6.64279e-10 +363200 13.3642 1.83829e-10 +363300 13.5168 1.42316e-10 +363400 13.3364 1.9261e-10 +363500 13.1488 2.63824e-10 +363600 11.8185 2.45716e-09 +363700 11.1825 7.14023e-09 +363800 12.07 1.6113e-09 +363900 12.1371 1.43985e-09 +364000 13.0594 3.06493e-10 +364100 13.357 1.86052e-10 +364200 14.2776 3.97175e-11 +364300 11.1596 7.41983e-09 +364400 13.486 1.49846e-10 +364500 12.0818 1.57983e-09 +364600 10.5749 1.97859e-08 +364700 13.6935 1.05796e-10 +364800 13.6623 1.11497e-10 +364900 14.1923 4.58259e-11 +365000 10.7786 1.40589e-08 +365100 14.8256 1.58417e-11 +365200 20.1848 1.97553e-15 +365300 14.1821 4.66187e-11 +365400 13.4909 1.48619e-10 +365500 13.3892 1.76279e-10 +365600 11.2159 6.75179e-09 +365700 13.1095 2.81792e-10 +365800 12.9914 3.43536e-10 +365900 10.222 3.57613e-08 +366000 14.0724 5.60374e-11 +366100 9.50458 1.19142e-07 +366200 15.2081 8.33973e-12 +366300 16.2656 1.41505e-12 +366400 15.3879 6.1683e-12 +366500 14.5645 2.45476e-11 +366600 11.3882 5.05702e-09 +366700 15.4031 6.0129e-12 +366800 11.9645 1.92327e-09 +366900 11.7141 2.92719e-09 +367000 13.9623 6.74028e-11 +367100 11.3389 5.49316e-09 +367200 13.7673 9.34922e-11 +367300 12.2359 1.22002e-09 +367400 12.0569 1.64715e-09 +367500 14.5946 2.33382e-11 +367600 12.3632 9.85349e-10 +367700 13.7754 9.22238e-11 +367800 11.6581 3.21586e-09 +367900 12.8809 4.13484e-10 +368000 12.5721 6.94064e-10 +368100 10.9466 1.06063e-08 +368200 11.3836 5.09559e-09 +368300 13.0044 3.3613e-10 +368400 12.1461 1.41816e-09 +368500 11.6436 3.29449e-09 +368600 11.753 2.74225e-09 +368700 11.7409 2.79847e-09 +368800 11.6932 3.03156e-09 +368900 12.7805 4.89311e-10 +369000 14.4897 2.7829e-11 +369100 14.2158 4.40601e-11 +369200 13.9126 7.32588e-11 +369300 12.3299 1.04208e-09 +369400 11.8133 2.4787e-09 +369500 13.2517 2.22009e-10 +369600 14.2064 4.47602e-11 +369700 14.4744 2.855e-11 +369800 14.0052 6.27238e-11 +369900 11.5968 3.56404e-09 +370000 13.7342 9.88303e-11 +370100 11.5455 3.88426e-09 +370200 13.1258 2.74197e-10 +370300 11.7105 2.94502e-09 +370400 12.91 3.93808e-10 +370500 13.2968 2.0583e-10 +370600 12.9812 3.49442e-10 +370700 13.7028 1.04172e-10 +370800 12.9719 3.54973e-10 +370900 13.3286 1.95144e-10 +371000 16.0176 2.14496e-12 +371100 14.6633 2.07963e-11 +371200 13.8552 8.06736e-11 +371300 15.122 9.6352e-12 +371400 15.0263 1.13122e-11 +371500 11.3124 5.74288e-09 +371600 16.4243 1.08435e-12 +371700 11.6061 3.5085e-09 +371800 11.4421 4.61993e-09 +371900 13.3334 1.93567e-10 +372000 13.6786 1.08488e-10 +372100 11.9633 1.92719e-09 +372200 12.6319 6.27861e-10 +372300 14.8097 1.62696e-11 +372400 13.1882 2.46961e-10 +372500 12.0389 1.69754e-09 +372600 15.4659 5.41141e-12 +372700 11.8505 2.32879e-09 +372800 15.4309 5.73929e-12 +372900 13.4428 1.61114e-10 +373000 15.2848 7.33267e-12 +373100 9.71504 8.37049e-08 +373200 13.9598 6.76888e-11 +373300 11.2151 6.76069e-09 +373400 12.7795 4.90138e-10 +373500 12.7487 5.16154e-10 +373600 13.6689 1.1026e-10 +373700 14.6122 2.26577e-11 +373800 15.5887 4.40409e-12 +373900 11.8152 2.47052e-09 +374000 12.0186 1.75641e-09 +374100 12.8586 4.29259e-10 +374200 10.1574 3.98575e-08 +374300 12.7838 4.86626e-10 +374400 15.5788 4.4781e-12 +374500 12.0001 1.81188e-09 +374600 13.0604 3.05991e-10 +374700 13.1913 2.45653e-10 +374800 11.7453 2.7781e-09 +374900 11.4748 4.37341e-09 +375000 12.8097 4.65983e-10 +375100 14.7015 1.95064e-11 +375200 13.0901 2.91142e-10 +375300 13.7267 1.00072e-10 +375400 15.6377 4.05695e-12 +375500 11.9401 2.00382e-09 +375600 13.3221 1.97278e-10 +375700 13.5863 1.26637e-10 +375800 13.2604 2.18777e-10 +375900 16.5116 9.36634e-13 +376000 12.8491 4.36167e-10 +376100 8.35296 8.22251e-07 +376200 14.8032 1.64474e-11 +376300 14.9449 1.29675e-11 +376400 11.6462 3.28018e-09 +376500 13.3167 1.99074e-10 +376600 11.3183 5.68572e-09 +376700 10.7498 1.47561e-08 +376800 12.8031 4.71163e-10 +376900 13.8829 7.70058e-11 +377000 13.6233 1.19023e-10 +377100 11.0679 8.6543e-09 +377200 14.2485 4.17025e-11 +377300 14.5058 2.70887e-11 +377400 14.1462 4.95121e-11 +377500 14.614 2.25917e-11 +377600 14.0253 6.06405e-11 +377700 13.2588 2.19352e-10 +377800 12.6062 6.55504e-10 +377900 17.3356 2.35131e-13 +378000 12.7008 5.59317e-10 +378100 12.3382 1.02755e-09 +378200 12.9228 3.85402e-10 +378300 11.9662 1.91798e-09 +378400 12.7586 5.07683e-10 +378500 14.7872 1.68939e-11 +378600 13.6284 1.18022e-10 +378700 13.9574 6.79646e-11 +378800 13.33 1.94689e-10 +378900 14.5648 2.45346e-11 +379000 12.4488 8.5356e-10 +379100 11.9544 1.95623e-09 +379200 11.348 5.40969e-09 +379300 14.9623 1.25954e-11 +379400 13.1622 2.57974e-10 +379500 12.4025 9.22474e-10 +379600 15.6299 4.1105e-12 +379700 12.4578 8.40747e-10 +379800 14.5089 2.69473e-11 +379900 13.4201 1.67373e-10 +380000 13.2683 2.15913e-10 +380100 15.0002 1.182e-11 +380200 14.2426 4.21199e-11 +380300 15.1349 9.42959e-12 +380400 13.1602 2.58827e-10 +380500 11.0316 9.19773e-09 +380600 14.328 3.64973e-11 +380700 12.0002 1.81148e-09 +380800 14.9826 1.21744e-11 +380900 15.3199 6.91304e-12 +381000 12.406 9.17109e-10 +381100 13.6714 1.09805e-10 +381200 13.2502 2.22546e-10 +381300 14.1101 5.2607e-11 +381400 12.1307 1.45541e-09 +381500 19.2918 8.8362e-15 +381600 11.6662 3.17199e-09 +381700 11.5164 4.07836e-09 +381800 12.4759 8.15621e-10 +381900 14.1917 4.58731e-11 +382000 12.3877 9.45788e-10 +382100 13.4525 1.58525e-10 +382200 13.2187 2.3463e-10 +382300 13.6503 1.13752e-10 +382400 14.1696 4.7611e-11 +382500 14.5385 2.5643e-11 +382600 12.2943 1.10609e-09 +382700 12.8958 4.03283e-10 +382800 12.4619 8.34976e-10 +382900 11.5589 3.79768e-09 +383000 10.316 3.05481e-08 +383100 13.264 2.17467e-10 +383200 13.2312 2.29778e-10 +383300 13.5412 1.3659e-10 +383400 13.8444 8.21452e-11 +383500 12.2134 1.26685e-09 +383600 17.9824 7.94573e-14 +383700 12.9855 3.46979e-10 +383800 12.5122 7.67525e-10 +383900 12.7421 5.21928e-10 +384000 12.2756 1.14129e-09 +384100 15.0825 1.02949e-11 +384200 10.8923 1.16185e-08 +384300 11.9987 1.81619e-09 +384400 14.096 5.38602e-11 +384500 11.1817 7.1495e-09 +384600 9.91762 5.95901e-08 +384700 12.7554 5.10415e-10 +384800 11.8055 2.5112e-09 +384900 10.1004 4.38553e-08 +385000 11.5976 3.55906e-09 +385100 16.3568 1.21439e-12 +385200 13.8644 7.94319e-11 +385300 11.5795 3.6687e-09 +385400 12.9985 3.3947e-10 +385500 13.0749 2.98623e-10 +385600 11.508 4.13594e-09 +385700 10.5701 1.99453e-08 +385800 11.9113 2.10272e-09 +385900 12.8486 4.36516e-10 +386000 13.2713 2.14827e-10 +386100 10.5658 2.00887e-08 +386200 9.85296 6.64164e-08 +386300 11.4194 4.79918e-09 +386400 12.6695 5.8951e-10 +386500 12.0971 1.53977e-09 +386600 9.97796 5.38541e-08 +386700 10.3749 2.76707e-08 +386800 13.3244 1.96514e-10 +386900 13.4683 1.54365e-10 +387000 10.7199 1.55128e-08 +387100 11.3512 5.38098e-09 +387200 14.7606 1.76657e-11 +387300 11.5302 3.98491e-09 +387400 13.6219 1.19313e-10 +387500 14.3557 3.48392e-11 +387600 13.5982 1.24149e-10 +387700 12.563 7.04825e-10 +387800 11.3752 5.16871e-09 +387900 13.8377 8.30693e-11 +388000 14.4879 2.79108e-11 +388100 12.9941 3.41988e-10 +388200 13.0233 3.25655e-10 +388300 13.0528 3.09928e-10 +388400 12.2146 1.26433e-09 +388500 12.4652 8.30382e-10 +388600 8.62584 5.20251e-07 +388700 10.476 2.33544e-08 +388800 12.4163 9.01487e-10 +388900 12.3385 1.02713e-09 +389000 12.0722 1.60545e-09 +389100 13.5043 1.45323e-10 +389200 12.3266 1.04782e-09 +389300 13.909 7.37125e-11 +389400 12.1684 1.36629e-09 +389500 13.0764 2.97888e-10 +389600 14.6656 2.07179e-11 +389700 13.3144 1.99851e-10 +389800 14.639 2.16632e-11 +389900 12.8618 4.26984e-10 +390000 13.5917 1.25502e-10 +390100 10.9217 1.10585e-08 +390200 14.5232 2.63058e-11 +390300 14.268 4.0366e-11 +390400 13.9831 6.50887e-11 +390500 11.7049 2.97273e-09 +390600 11.0516 8.89345e-09 +390700 13.0943 2.89067e-10 +390800 15.3015 7.13002e-12 +390900 12.2591 1.17338e-09 +391000 16.8978 4.90044e-13 +391100 14.2903 3.88814e-11 +391200 8.9658 2.94142e-07 +391300 14.5609 2.46954e-11 +391400 16.5593 8.6458e-13 +391500 11.5179 4.06823e-09 +391600 12.4533 8.47198e-10 +391700 10.9967 9.75175e-09 +391800 16.3137 1.30526e-12 +391900 12.3064 1.08395e-09 +392000 12.8415 4.41762e-10 +392100 14.6298 2.20009e-11 +392200 13.8662 7.91974e-11 +392300 10.0627 4.67198e-08 +392400 10.5482 2.06924e-08 +392500 12.4222 8.92601e-10 +392600 15.4332 5.71679e-12 +392700 14.0445 5.87187e-11 +392800 12.1866 1.32517e-09 +392900 12.4843 8.04284e-10 +393000 12.4488 8.53545e-10 +393100 13.4509 1.58934e-10 +393200 13.0153 3.30017e-10 +393300 12.7875 4.83627e-10 +393400 13.9642 6.71853e-11 +393500 15.5974 4.34032e-12 +393600 14.014 6.18103e-11 +393700 11.8199 2.45137e-09 +393800 15.5795 4.47282e-12 +393900 9.89795 6.15885e-08 +394000 10.8161 1.32014e-08 +394100 12.9471 3.70049e-10 +394200 12.7969 4.76043e-10 +394300 12.7585 5.07761e-10 +394400 12.6839 5.75385e-10 +394500 13.5699 1.30188e-10 +394600 13.747 9.67212e-11 +394700 12.1763 1.34812e-09 +394800 11.5005 4.18874e-09 +394900 12.2082 1.27803e-09 +395000 14.5028 2.72251e-11 +395100 11.5993 3.54919e-09 +395200 12.4783 8.12381e-10 +395300 12.474 8.18243e-10 +395400 12.6583 6.00622e-10 +395500 13.279 2.12075e-10 +395600 12.7196 5.41972e-10 +395700 16.2346 1.49056e-12 +395800 11.5993 3.54909e-09 +395900 12.6566 6.02396e-10 +396000 13.3865 1.77069e-10 +396100 14.1968 4.54857e-11 +396200 14.167 4.7813e-11 +396300 12.9479 3.6956e-10 +396400 14.4432 3.00832e-11 +396500 11.9629 1.92848e-09 +396600 13.2716 2.14697e-10 +396700 15.0504 1.08654e-11 +396800 13.4413 1.61517e-10 +396900 17.506 1.76681e-13 +397000 14.2681 4.03594e-11 +397100 12.552 7.17953e-10 +397200 13.2519 2.21909e-10 +397300 13.0425 3.15309e-10 +397400 14.032 5.99684e-11 +397500 12.661 5.9797e-10 +397600 11.0429 9.02448e-09 +397700 11.2628 6.24094e-09 +397800 12.1219 1.47715e-09 +397900 13.8204 8.55236e-11 +398000 12.9968 3.40429e-10 +398100 13.5434 1.36101e-10 +398200 11.8742 2.23779e-09 +398300 13.5947 1.24874e-10 +398400 9.27706 1.74507e-07 +398500 13.9891 6.44378e-11 +398600 12.094 1.54781e-09 +398700 11.3787 5.13812e-09 +398800 13.5626 1.31773e-10 +398900 12.3446 1.01667e-09 +399000 8.90171 3.27529e-07 +399100 12.5382 7.34733e-10 +399200 13.5366 1.37653e-10 +399300 15.1185 9.69208e-12 +399400 12.4439 8.60583e-10 +399500 13.2817 2.11098e-10 +399600 10.9774 1.00734e-08 +399700 14.172 4.74184e-11 +399800 14.3685 3.40996e-11 +399900 12.3178 1.06336e-09 +400000 10.3234 3.01681e-08 +400100 15.2493 7.78257e-12 +400200 14.2604 4.08783e-11 +400300 13.179 2.50804e-10 +400400 12.1649 1.37418e-09 +400500 16.2648 1.41692e-12 +400600 11.7463 2.77338e-09 +400700 13.2306 2.30015e-10 +400800 16.7938 5.83453e-13 +400900 13.3217 1.97394e-10 +401000 14.1242 5.13708e-11 +401100 14.1316 5.07423e-11 +401200 12.883 4.12059e-10 +401300 15.0434 1.09928e-11 +401400 13.3962 1.74218e-10 +401500 13.3782 1.79548e-10 +401600 15.4828 5.26065e-12 +401700 12.2145 1.26443e-09 +401800 9.93579 5.78011e-08 +401900 13.6133 1.21042e-10 +402000 12.3008 1.09418e-09 +402100 12.9675 3.5761e-10 +402200 15.8865 2.67247e-12 +402300 13.62 1.1969e-10 +402400 13.8325 8.38065e-11 +402500 7.79619 2.09218e-06 +402600 14.5141 2.67134e-11 +402700 13.182 2.49542e-10 +402800 16.2547 1.44107e-12 +402900 13.9796 6.54726e-11 +403000 12.8757 4.17126e-10 +403100 16.7759 6.0121e-13 +403200 10.1141 4.28563e-08 +403300 13.0277 3.23251e-10 +403400 14.8313 1.56916e-11 +403500 11.1158 7.98619e-09 +403600 11.9052 2.1245e-09 +403700 16.093 1.89014e-12 +403800 14.9844 1.21367e-11 +403900 14.2987 3.83364e-11 +404000 12.1084 1.51097e-09 +404100 12.0843 1.57318e-09 +404200 10.3062 3.1051e-08 +404300 9.34012 1.5699e-07 +404400 13.7309 9.93743e-11 +404500 13.5105 1.43812e-10 +404600 14.6946 1.97349e-11 +404700 10.5684 2.00029e-08 +404800 13.9859 6.47838e-11 +404900 13.4406 1.61704e-10 +405000 9.74514 7.95838e-08 +405100 13.2542 2.2108e-10 +405200 14.2406 4.22646e-11 +405300 15.3052 7.08621e-12 +405400 10.4981 2.25053e-08 +405500 11.8895 2.18101e-09 +405600 10.2655 3.3244e-08 +405700 11.0613 8.75041e-09 +405800 12.2031 1.28886e-09 +405900 23.8669 4.10523e-18 +406000 12.7475 5.17159e-10 +406100 14.1984 4.536e-11 +406200 16.318 1.29601e-12 +406300 12.7026 5.5761e-10 +406400 10.9254 1.09905e-08 +406500 13.3422 1.9074e-10 +406600 14.4303 3.07446e-11 +406700 15.7459 3.38351e-12 +406800 14.3674 3.41676e-11 +406900 14.2303 4.29992e-11 +407000 13.9666 6.69253e-11 +407100 15.2454 7.83429e-12 +407200 14.1434 4.97457e-11 +407300 14.8959 1.40781e-11 +407400 12.2746 1.14326e-09 +407500 13.933 7.0803e-11 +407600 11.0733 8.57569e-09 +407700 13.3635 1.84051e-10 +407800 13.4556 1.57693e-10 +407900 13.5012 1.46089e-10 +408000 16.3602 1.20745e-12 +408100 12.2563 1.17897e-09 +408200 12.9067 3.9598e-10 +408300 12.5812 6.83646e-10 +408400 15.2258 8.09574e-12 +408500 14.7947 1.66833e-11 +408600 15.6178 4.1945e-12 +408700 12.4443 8.60105e-10 +408800 16.8906 4.96002e-13 +408900 9.93254 5.81167e-08 +409000 6.78054 1.14943e-05 +409100 15.7067 3.61349e-12 +409200 11.6894 3.05092e-09 +409300 14.4102 3.17984e-11 +409400 13.2127 2.37e-10 +409500 9.99649 5.22053e-08 +409600 13.2047 2.40223e-10 +409700 13.545 1.35724e-10 +409800 12.3225 1.05507e-09 +409900 10.5059 2.22129e-08 +410000 10.38 2.74377e-08 +410100 15.1571 9.08392e-12 +410200 12.8975 4.02163e-10 +410300 15.2113 8.29512e-12 +410400 14.5638 2.45741e-11 +410500 13.991 6.42318e-11 +410600 15.3456 6.62138e-12 +410700 15.2085 8.33452e-12 +410800 14.3511 3.51104e-11 +410900 13.5947 1.24872e-10 +411000 15.0099 1.16291e-11 +411100 14.2131 4.42548e-11 +411200 14.1684 4.76998e-11 +411300 13.7357 9.85666e-11 +411400 12.457 8.41974e-10 +411500 14.4973 2.74764e-11 +411600 12.8325 4.485e-10 +411700 13.7255 1.00278e-10 +411800 10.554 2.04926e-08 +411900 12.5225 7.54337e-10 +412000 13.3443 1.90064e-10 +412100 12.3904 9.41511e-10 +412200 14.6903 1.98754e-11 +412300 14.0304 6.01285e-11 +412400 15.9418 2.436e-12 +412500 13.2649 2.17132e-10 +412600 11.6414 3.3071e-09 +412700 12.5606 7.07642e-10 +412800 11.3479 5.41051e-09 +412900 11.0585 8.79137e-09 +413000 14.1365 5.03249e-11 +413100 12.1023 1.52648e-09 +413200 13.7007 1.04528e-10 +413300 14.6494 2.12881e-11 +413400 14.1622 4.82052e-11 +413500 15.7604 3.30218e-12 +413600 19.8514 3.45617e-15 +413700 14.1001 5.34921e-11 +413800 12.4891 7.97754e-10 +413900 11.4607 4.47791e-09 +414000 14.613 2.26307e-11 +414100 12.7673 5.00267e-10 +414200 10.7937 1.37075e-08 +414300 10.9641 1.02994e-08 +414400 12.1269 1.46481e-09 +414500 13.7052 1.03743e-10 +414600 13.7664 9.36231e-11 +414700 14.4214 3.12052e-11 +414800 13.6757 1.09019e-10 +414900 12.3423 1.02056e-09 +415000 11.721 2.89367e-09 +415100 11.5914 3.59602e-09 +415200 14.1434 4.97435e-11 +415300 11.5319 3.97367e-09 +415400 12.9245 3.84303e-10 +415500 10.5782 1.96775e-08 +415600 15.4661 5.40975e-12 +415700 12.9563 3.64369e-10 +415800 10.8382 1.27211e-08 +415900 14.7804 1.70899e-11 +416000 12.0815 1.5805e-09 +416100 13.0806 2.95785e-10 +416200 14.0364 5.95241e-11 +416300 12.8901 4.07177e-10 +416400 13.4676 1.54555e-10 +416500 15.1404 9.34323e-12 +416600 13.3093 2.01537e-10 +416700 14.2451 4.19476e-11 +416800 12.0196 1.75359e-09 +416900 13.0763 2.97941e-10 +417000 13.7057 1.03656e-10 +417100 14.3912 3.28283e-11 +417200 13.8206 8.54898e-11 +417300 13.7487 9.6441e-11 +417400 13.3987 1.73488e-10 +417500 14.2584 4.10194e-11 +417600 12.5155 7.63278e-10 +417700 14.6216 2.23057e-11 +417800 13.6757 1.09013e-10 +417900 13.1817 2.4967e-10 +418000 10.8612 1.22413e-08 +418100 15.0638 1.06242e-11 +418200 8.82536 3.72276e-07 +418300 14.9745 1.23399e-11 +418400 13.7498 9.62743e-11 +418500 21.9258 1.06522e-16 +418600 12.2098 1.27465e-09 +418700 13.0597 3.0635e-10 +418800 11.7131 2.93238e-09 +418900 16.63 7.67941e-13 +419000 14.2735 3.99921e-11 +419100 11.7425 2.79109e-09 +419200 17.572 1.58142e-13 +419300 12.6217 6.38744e-10 +419400 14.1819 4.66326e-11 +419500 13.1223 2.75798e-10 +419600 13.812 8.6733e-11 +419700 11.5675 3.74317e-09 +419800 13.8391 8.28775e-11 +419900 11.5683 3.73831e-09 +420000 10.8646 1.217e-08 +420100 11.5224 4.03738e-09 +420200 11.6907 3.04465e-09 +420300 12.9171 3.89121e-10 +420400 16.0138 2.15873e-12 +420500 13.3124 2.00505e-10 +420600 14.0799 5.53334e-11 +420700 14.4469 2.9902e-11 +420800 22.2003 6.72115e-17 +420900 13.5594 1.32484e-10 +421000 9.91873 5.94786e-08 +421100 14.6245 2.21975e-11 +421200 13.3139 2.00013e-10 +421300 11.017 9.42536e-09 +421400 13.7411 9.76857e-11 +421500 13.3608 1.84872e-10 +421600 12.2365 1.21877e-09 +421700 11.0376 9.10522e-09 +421800 16.6155 7.86775e-13 +421900 17.4355 1.9886e-13 +422000 13.2382 2.27092e-10 +422100 14.0039 6.28632e-11 +422200 13.7942 8.93674e-11 +422300 10.8486 1.25027e-08 +422400 15.0121 1.15863e-11 +422500 9.46556 1.27202e-07 +422600 11.101 8.18682e-09 +422700 20.0576 2.44564e-15 +422800 15.1371 9.39381e-12 +422900 10.3183 3.04301e-08 +423000 16.1662 1.6719e-12 +423100 11.7138 2.92855e-09 +423200 11.84 2.36991e-09 +423300 15.1956 8.51617e-12 +423400 11.1309 7.78553e-09 +423500 12.1117 1.50258e-09 +423600 12.3317 1.03892e-09 +423700 12.0345 1.71024e-09 +423800 10.389 2.70237e-08 +423900 12.4949 7.90008e-10 +424000 13.5272 1.39852e-10 +424100 13.1764 2.51888e-10 +424200 13.5168 1.42319e-10 +424300 15.0296 1.12512e-11 +424400 14.4004 3.23263e-11 +424500 12.4709 8.22457e-10 +424600 16.1928 1.59884e-12 +424700 14.5449 2.53684e-11 +424800 11.9688 1.90944e-09 +424900 13.945 6.93946e-11 +425000 15.7726 3.23553e-12 +425100 12.9173 3.88977e-10 +425200 12.847 4.37688e-10 +425300 14.253 4.13929e-11 +425400 13.9584 6.78514e-11 +425500 13.4855 1.49968e-10 +425600 12.4652 8.30448e-10 +425700 12.0339 1.71192e-09 +425800 14.35 3.51764e-11 +425900 12.8756 4.17156e-10 +426000 16.0442 2.05158e-12 +426100 15.3073 7.06159e-12 +426200 13.0143 3.30582e-10 +426300 12.3239 1.05254e-09 +426400 14.3209 3.69352e-11 +426500 12.3634 9.85108e-10 +426600 15.6503 3.97207e-12 +426700 11.9169 2.08334e-09 +426800 12.3106 1.07634e-09 +426900 14.4788 2.83438e-11 +427000 10.8603 1.22579e-08 +427100 14.5535 2.50019e-11 +427200 12.8499 4.35595e-10 +427300 10.6436 1.76319e-08 +427400 13.2857 2.09677e-10 +427500 15.0644 1.06129e-11 +427600 11.8118 2.48468e-09 +427700 12.3169 1.06493e-09 +427800 11.7289 2.85541e-09 +427900 11.1119 8.03768e-09 +428000 12.8518 4.34148e-10 +428100 13.6042 1.22911e-10 +428200 14.4108 3.17685e-11 +428300 13.7373 9.8308e-11 +428400 11.5013 4.18285e-09 +428500 10.9936 9.80255e-09 +428600 12.6827 5.76534e-10 +428700 13.848 8.16532e-11 +428800 11.6793 3.10343e-09 +428900 13.945 6.93905e-11 +429000 13.2433 2.25152e-10 +429100 12.5011 7.81905e-10 +429200 12.7224 5.39439e-10 +429300 12.7981 4.75091e-10 +429400 12.3636 9.84696e-10 +429500 12.5141 7.65094e-10 +429600 11.5024 4.17495e-09 +429700 12.5289 7.46257e-10 +429800 14.0695 5.63107e-11 +429900 11.6572 3.2202e-09 +430000 15.0926 1.01215e-11 +430100 12.2157 1.26198e-09 +430200 10.1583 3.97987e-08 +430300 12.6991 5.60928e-10 +430400 10.8185 1.31494e-08 +430500 13.2714 2.14794e-10 +430600 12.9182 3.8843e-10 +430700 14.1187 5.18489e-11 +430800 13.4567 1.57395e-10 +430900 12.0168 1.76191e-09 +431000 14.6865 2.00044e-11 +431100 16.3782 1.17144e-12 +431200 12.817 4.60293e-10 +431300 13.1211 2.7637e-10 +431400 15.8216 2.98009e-12 +431500 16.0368 2.07707e-12 +431600 11.6339 3.34884e-09 +431700 9.36435 1.50738e-07 +431800 13.1308 2.71917e-10 +431900 13.385 1.77515e-10 +432000 12.8825 4.1238e-10 +432100 12.4259 8.87051e-10 +432200 10.2368 3.48847e-08 +432300 17.4123 2.06749e-13 +432400 11.6689 3.15781e-09 +432500 13.6184 1.20004e-10 +432600 12.7408 5.23037e-10 +432700 14.6371 2.17308e-11 +432800 13.166 2.56321e-10 +432900 12.499 7.84597e-10 +433000 14.3853 3.31544e-11 +433100 10.9114 1.12524e-08 +433200 16.125 1.79156e-12 +433300 11.3049 5.81531e-09 +433400 11.6686 3.15927e-09 +433500 12.2622 1.16731e-09 +433600 12.2632 1.16532e-09 +433700 12.1969 1.30239e-09 +433800 10.3072 3.10019e-08 +433900 13.3223 1.97196e-10 +434000 13.1664 2.56153e-10 +434100 9.17664 2.06522e-07 +434200 12.7865 4.84417e-10 +434300 14.3249 3.66911e-11 +434400 13.6963 1.05315e-10 +434500 13.8219 8.53107e-11 +434600 16.2793 1.38292e-12 +434700 10.8809 1.18422e-08 +434800 13.5688 1.3042e-10 +434900 11.437 4.65941e-09 +435000 11.5697 3.72935e-09 +435100 11.33 5.57529e-09 +435200 13.9346 7.06046e-11 +435300 13.0373 3.18101e-10 +435400 10.9033 1.14065e-08 +435500 12.1184 1.48565e-09 +435600 13.0185 3.28271e-10 +435700 14.9943 1.19375e-11 +435800 12.6701 5.8887e-10 +435900 10.2182 3.59907e-08 +436000 12.7581 5.08057e-10 +436100 14.1009 5.34256e-11 +436200 10.9134 1.12142e-08 +436300 12.8604 4.27935e-10 +436400 14.1665 4.78576e-11 +436500 14.6758 2.03677e-11 +436600 13.5329 1.38527e-10 +436700 12.4487 8.53761e-10 +436800 11.4623 4.46599e-09 +436900 12.8548 4.31973e-10 +437000 12.1775 1.34544e-09 +437100 14.699 1.95875e-11 +437200 11.1804 7.16562e-09 +437300 10.4844 2.30289e-08 +437400 14.9046 1.38743e-11 +437500 15.8747 2.72627e-12 +437600 13.1057 2.83624e-10 +437700 12.0706 1.60972e-09 +437800 11.6856 3.0707e-09 +437900 11.1368 7.70954e-09 +438000 10.5184 2.17527e-08 +438100 11.9272 2.04763e-09 +438200 11.799 2.53855e-09 +438300 14.8861 1.43128e-11 +438400 10.2961 3.15806e-08 +438500 9.26044 1.79439e-07 +438600 14.3655 3.42764e-11 +438700 18.3161 4.53954e-14 +438800 14.5203 2.64351e-11 +438900 14.3686 3.40984e-11 +439000 10.8143 1.3243e-08 +439100 13.581 1.27783e-10 +439200 11.8685 2.25933e-09 +439300 16.137 1.75566e-12 +439400 13.6032 1.23099e-10 +439500 16.2642 1.41838e-12 +439600 11.5555 3.81952e-09 +439700 12.1638 1.37673e-09 +439800 12.1684 1.3661e-09 +439900 13.8218 8.53111e-11 +440000 11.8225 2.44045e-09 +440100 14.4135 3.16235e-11 +440200 16.404 1.12192e-12 +440300 14.9536 1.27812e-11 +440400 14.1097 5.26409e-11 +440500 12.2061 1.28252e-09 +440600 12.0673 1.61862e-09 +440700 13.547 1.35282e-10 +440800 16.2379 1.48239e-12 +440900 14.1242 5.13763e-11 +441000 11.462 4.46833e-09 +441100 10.6685 1.69113e-08 +441200 11.2557 6.31499e-09 +441300 13.4503 1.591e-10 +441400 12.3828 9.5359e-10 +441500 13.9368 7.03544e-11 +441600 11.9976 1.81938e-09 +441700 12.2763 1.13994e-09 +441800 12.309 1.07917e-09 +441900 10.9215 1.10623e-08 +442000 12.9008 3.99908e-10 +442100 14.5416 2.55066e-11 +442200 13.4708 1.53713e-10 +442300 13.3939 1.74893e-10 +442400 14.8406 1.54469e-11 +442500 12.069 1.61399e-09 +442600 13.1905 2.46003e-10 +442700 13.8113 8.68384e-11 +442800 12.2087 1.27689e-09 +442900 9.90312 6.10574e-08 +443000 12.5148 7.64192e-10 +443100 13.1641 2.5713e-10 +443200 13.7628 9.41932e-11 +443300 9.3112 1.64793e-07 +443400 15.6357 4.07047e-12 +443500 12.1768 1.34704e-09 +443600 13.9721 6.63041e-11 +443700 10.6521 1.73829e-08 +443800 11.2423 6.45882e-09 +443900 13.2821 2.10977e-10 +444000 9.40863 1.39948e-07 +444100 14.1218 5.15788e-11 +444200 16.719 6.6147e-13 +444300 14.5597 2.47462e-11 +444400 16.6866 6.98386e-13 +444500 13.0215 3.26649e-10 +444600 14.4728 2.86302e-11 +444700 16.7825 5.94635e-13 +444800 16.9937 4.17191e-13 +444900 13.4606 1.56378e-10 +445000 13.0928 2.89784e-10 +445100 13.3553 1.8658e-10 +445200 15.1485 9.21695e-12 +445300 12.9326 3.7916e-10 +445400 14.3035 3.80293e-11 +445500 10.9026 1.14184e-08 +445600 12.0579 1.64455e-09 +445700 12.2243 1.24383e-09 +445800 14.9248 1.3412e-11 +445900 11.7463 2.77358e-09 +446000 12.8786 4.15103e-10 +446100 14.1779 4.69468e-11 +446200 12.8034 4.70879e-10 +446300 14.1419 4.98674e-11 +446400 14.0479 5.83914e-11 +446500 16.0723 1.95688e-12 +446600 13.3105 2.01141e-10 +446700 14.2655 4.05359e-11 +446800 16.2883 1.36226e-12 +446900 11.2556 6.31627e-09 +447000 13.9117 7.33778e-11 +447100 12.6164 6.44388e-10 +447200 11.564 3.76541e-09 +447300 13.8802 7.73517e-11 +447400 11.9908 1.84032e-09 +447500 17.4611 1.90478e-13 +447600 12.0162 1.76349e-09 +447700 12.336 1.03137e-09 +447800 12.22 1.25286e-09 +447900 15.1654 8.9595e-12 +448000 14.216 4.40415e-11 +448100 12.5753 6.90379e-10 +448200 12.2342 1.22334e-09 +448300 12.2709 1.15048e-09 +448400 12.6294 6.30481e-10 +448500 13.8698 7.87144e-11 +448600 13.5165 1.42383e-10 +448700 13.7856 9.06533e-11 +448800 12.7298 5.32771e-10 +448900 12.41 9.11011e-10 +449000 12.0885 1.56205e-09 +449100 11.8177 2.46024e-09 +449200 12.442 8.63324e-10 +449300 12.3856 9.49093e-10 +449400 13.7013 1.04423e-10 +449500 11.9291 2.04086e-09 +449600 12.4587 8.39487e-10 +449700 10.6215 1.82983e-08 +449800 14.5242 2.62644e-11 +449900 13.0689 3.01681e-10 +450000 12.1396 1.43393e-09 +450100 12.4008 9.25085e-10 +450200 13.3934 1.75043e-10 +450300 13.47 1.53939e-10 +450400 13.0548 3.089e-10 +450500 14.9311 1.32725e-11 +450600 13.2639 2.17504e-10 +450700 14.6011 2.30847e-11 +450800 14.0211 6.10764e-11 +450900 14.1771 4.70122e-11 +451000 10.7574 1.45685e-08 +451100 13.9382 7.01856e-11 +451200 15.1126 9.78802e-12 +451300 16.2837 1.37264e-12 +451400 11.0532 8.8697e-09 +451500 13.585 1.26927e-10 +451600 11.9735 1.89442e-09 +451700 11.3784 5.14072e-09 +451800 12.7448 5.19542e-10 +451900 12.5392 7.33432e-10 +452000 14.3744 3.37644e-11 +452100 9.65465 9.26277e-08 +452200 12.5983 6.64312e-10 +452300 13.0572 3.07662e-10 +452400 12.0799 1.58497e-09 +452500 12.0076 1.78904e-09 +452600 13.4285 1.65034e-10 +452700 10.588 1.93572e-08 +452800 13.8968 7.52369e-11 +452900 11.0251 9.29869e-09 +453000 12.1766 1.34757e-09 +453100 11.5182 4.06578e-09 +453200 13.0223 3.26177e-10 +453300 13.1567 2.60352e-10 +453400 10.3559 2.85666e-08 +453500 13.4239 1.66315e-10 +453600 11.1773 7.20275e-09 +453700 11.3318 5.55899e-09 +453800 13.2918 2.07573e-10 +453900 14.358 3.47098e-11 +454000 10.7339 1.51549e-08 +454100 13.2145 2.3631e-10 +454200 13.1278 2.73286e-10 +454300 12.925 3.84022e-10 +454400 15.6127 4.23039e-12 +454500 13.4894 1.48993e-10 +454600 12.0027 1.80394e-09 +454700 10.4936 2.26785e-08 +454800 13.2564 2.20271e-10 +454900 7.06455 7.13818e-06 +455000 12.3784 9.60537e-10 +455100 13.8765 7.78319e-11 +455200 12.603 6.59043e-10 +455300 12.3132 1.07162e-09 +455400 14.5731 2.41939e-11 +455500 12.1363 1.44187e-09 +455600 16.7743 6.02821e-13 +455700 13.414 1.69091e-10 +455800 13.8378 8.30653e-11 +455900 16.5337 9.02585e-13 +456000 18.5694 2.96824e-14 +456100 12.6234 6.36873e-10 +456200 14.3088 3.76917e-11 +456300 13.7201 1.01181e-10 +456400 14.1236 5.14283e-11 +456500 14.9853 1.21191e-11 +456600 16.2538 1.44332e-12 +456700 14.6758 2.03653e-11 +456800 14.3638 3.43713e-11 +456900 12.2591 1.17344e-09 +457000 13.6931 1.05873e-10 +457100 13.7865 9.05214e-11 +457200 10.0363 4.88354e-08 +457300 23.3923 9.10132e-18 +457400 13.5596 1.32452e-10 +457500 13.6672 1.10574e-10 +457600 12.5475 7.234e-10 +457700 11.419 4.80221e-09 +457800 11.1617 7.39368e-09 +457900 12.7221 5.39744e-10 +458000 13.2046 2.40247e-10 +458100 12.5192 7.58525e-10 +458200 10.4826 2.3099e-08 +458300 11.9944 1.82915e-09 +458400 12.4222 8.92542e-10 +458500 12.6186 6.42029e-10 +458600 13.2418 2.25727e-10 +458700 13.358 1.85727e-10 +458800 16.067 1.97434e-12 +458900 11.4577 4.50066e-09 +459000 14.2474 4.17835e-11 +459100 16.5432 8.88205e-13 +459200 13.3392 1.91701e-10 +459300 13.1759 2.52117e-10 +459400 13.0822 2.94996e-10 +459500 13.7398 9.78989e-11 +459600 11.4774 4.35421e-09 +459700 14.1822 4.66107e-11 +459800 13.3256 1.96133e-10 +459900 13.9809 6.53358e-11 +460000 12.1424 1.42709e-09 +460100 13.7163 1.01839e-10 +460200 12.949 3.68876e-10 +460300 12.2107 1.27273e-09 +460400 12.32 1.05937e-09 +460500 15.2072 8.35217e-12 +460600 13.1845 2.48479e-10 +460700 10.271 3.29433e-08 +460800 15.0005 1.18141e-11 +460900 12.4641 8.31935e-10 +461000 11.8368 2.38279e-09 +461100 14.2098 4.45007e-11 +461200 12.5282 7.47169e-10 +461300 10.8411 1.26604e-08 +461400 12.7406 5.23248e-10 +461500 12.1517 1.40494e-09 +461600 12.5805 6.84366e-10 +461700 10.6918 1.62615e-08 +461800 14.7748 1.72509e-11 +461900 13.0176 3.28759e-10 +462000 12.4192 8.97016e-10 +462100 13.0494 3.11676e-10 +462200 12.0784 1.58878e-09 +462300 15.7614 3.29684e-12 +462400 15.3616 6.44614e-12 +462500 15.0309 1.12257e-11 +462600 16.2819 1.37697e-12 +462700 12.03 1.72326e-09 +462800 15.5792 4.4754e-12 +462900 13.609 1.21906e-10 +463000 12.7564 5.09565e-10 +463100 13.0275 3.23335e-10 +463200 10.7882 1.38349e-08 +463300 14.3516 3.5084e-11 +463400 12.9198 3.87358e-10 +463500 14.4714 2.86944e-11 +463600 13.6921 1.06049e-10 +463700 11.8513 2.32532e-09 +463800 13.9648 6.71187e-11 +463900 15.5583 4.63462e-12 +464000 14.3673 3.41712e-11 +464100 14.8602 1.49477e-11 +464200 11.0853 8.40445e-09 +464300 12.7773 4.91953e-10 +464400 13.0584 3.07014e-10 +464500 12.44 8.66226e-10 +464600 13.7489 9.64229e-11 +464700 14.6856 2.00348e-11 +464800 13.6701 1.10034e-10 +464900 13.3978 1.73743e-10 +465000 15.8884 2.6642e-12 +465100 15.3762 6.28997e-12 +465200 11.6844 3.07688e-09 +465300 14.0144 6.17669e-11 +465400 9.20877 1.95684e-07 +465500 14.0033 6.29287e-11 +465600 11.0505 8.91053e-09 +465700 10.9579 1.0408e-08 +465800 12.7175 5.43866e-10 +465900 10.2443 3.44477e-08 +466000 12.3583 9.93576e-10 +466100 16.524 9.17303e-13 +466200 13.1186 2.77536e-10 +466300 12.606 6.55732e-10 +466400 14.3095 3.76502e-11 +466500 12.8339 4.47391e-10 +466600 11.0297 9.22658e-09 +466700 13.2304 2.30065e-10 +466800 11.908 2.11449e-09 +466900 11.2982 5.88089e-09 +467000 17.2742 2.60628e-13 +467100 11.4803 4.33301e-09 +467200 14.5507 2.51223e-11 +467300 11.54 3.92016e-09 +467400 15.3563 6.50426e-12 +467500 13.8466 8.18464e-11 +467600 14.4231 3.11154e-11 +467700 13.6259 1.18513e-10 +467800 15.1981 8.48119e-12 +467900 11.5898 3.60579e-09 +468000 17.6519 1.38305e-13 +468100 14.3042 3.79876e-11 +468200 12.2949 1.105e-09 +468300 12.5821 6.82576e-10 +468400 10.3358 2.95495e-08 +468500 14.2188 4.38348e-11 +468600 13.7721 9.27431e-11 +468700 13.7524 9.58445e-11 +468800 12.9556 3.64775e-10 +468900 15.6784 3.78924e-12 +469000 14.678 2.02929e-11 +469100 15.4264 5.78279e-12 +469200 13.395 1.74554e-10 +469300 13.2556 2.20557e-10 +469400 10.8105 1.33271e-08 +469500 11.0537 8.8623e-09 +469600 13.2353 2.28203e-10 +469700 14.8503 1.5198e-11 +469800 16.318 1.29589e-12 +469900 17.9529 8.34779e-14 +470000 14.8563 1.50457e-11 +470100 12.6399 6.19473e-10 +470200 10.1335 4.14885e-08 +470300 12.2991 1.09719e-09 +470400 12.0648 1.62558e-09 +470500 10.5782 1.96779e-08 +470600 14.8157 1.61052e-11 +470700 10.9784 1.00558e-08 +470800 14.5453 2.5352e-11 +470900 15.5394 4.78373e-12 +471000 12.5763 6.89201e-10 +471100 11.3698 5.21578e-09 +471200 14.5896 2.35358e-11 +471300 11.7427 2.7902e-09 +471400 11.9968 1.82196e-09 +471500 11.6552 3.23107e-09 +471600 12.6834 5.75912e-10 +471700 22.8856 2.12919e-17 +471800 14.5221 2.63558e-11 +471900 12.6195 6.41055e-10 +472000 10.2096 3.65125e-08 +472100 12.2564 1.17876e-09 +472200 13.925 7.17586e-11 +472300 13.6338 1.16956e-10 +472400 9.90941 6.0416e-08 +472500 12.5165 7.61919e-10 +472600 12.7293 5.33234e-10 +472700 13.5428 1.3623e-10 +472800 14.6261 2.21376e-11 +472900 11.3788 5.13725e-09 +473000 12.3104 1.07658e-09 +473100 13.0135 3.31013e-10 +473200 7.60612 2.87782e-06 +473300 14.036 5.95625e-11 +473400 12.6353 6.24241e-10 +473500 12.2896 1.11487e-09 +473600 10.6081 1.87148e-08 +473700 13.8041 8.7895e-11 +473800 11.9323 2.03008e-09 +473900 10.4162 2.58214e-08 +474000 11.9125 2.09878e-09 +474100 15.5127 5.00304e-12 +474200 9.36469 1.50652e-07 +474300 11.1347 7.73606e-09 +474400 9.57029 1.06708e-07 +474500 14.3789 3.3512e-11 +474600 12.2592 1.17318e-09 +474700 14.9895 1.20328e-11 +474800 12.5996 6.62798e-10 +474900 12.0583 1.64335e-09 +475000 14.9866 1.20923e-11 +475100 14.4187 3.13475e-11 +475200 12.2775 1.13764e-09 +475300 14.5166 2.65989e-11 +475400 14.0545 5.77475e-11 +475500 15.5448 4.74055e-12 +475600 13.1896 2.46376e-10 +475700 13.1706 2.54352e-10 +475800 12.3471 1.01228e-09 +475900 9.5921 1.02874e-07 +476000 12.2552 1.18103e-09 +476100 10.2451 3.44046e-08 +476200 12.4405 8.6551e-10 +476300 11.6654 3.17645e-09 +476400 12.2898 1.11443e-09 +476500 13.8331 8.37126e-11 +476600 14.5013 2.72917e-11 +476700 12.3865 9.47662e-10 +476800 11.6548 3.23353e-09 +476900 13.7152 1.02031e-10 +477000 15.5294 4.86504e-12 +477100 11.7257 2.87107e-09 +477200 12.1765 1.34771e-09 +477300 13.7813 9.13174e-11 +477400 15.4357 5.69282e-12 +477500 11.3971 4.98164e-09 +477600 15.2262 8.08969e-12 +477700 12.329 1.04362e-09 +477800 16.2218 1.52289e-12 +477900 13.9131 7.32005e-11 +478000 14.0938 5.40641e-11 +478100 14.731 1.85648e-11 +478200 12.4018 9.23679e-10 +478300 13.87 7.86941e-11 +478400 12.1579 1.39051e-09 +478500 11.5659 3.75373e-09 +478600 10.5261 2.14731e-08 +478700 12.4926 7.93117e-10 +478800 12.0917 1.5538e-09 +478900 13.1391 2.68128e-10 +479000 10.7258 1.5361e-08 +479100 15.5515 4.68786e-12 +479200 11.5101 4.12179e-09 +479300 13.0056 3.35438e-10 +479400 10.1089 4.32334e-08 +479500 14.336 3.60147e-11 +479600 11.1006 8.19232e-09 +479700 13.498 1.46861e-10 +479800 12.3225 1.05497e-09 +479900 14.5987 2.31783e-11 +480000 15.1603 9.03629e-12 +480100 12.6154 6.45462e-10 +480200 13.2622 2.1811e-10 +480300 13.3127 2.00399e-10 +480400 12.2202 1.25246e-09 +480500 11.2695 6.17135e-09 +480600 14.0955 5.39101e-11 +480700 14.3142 3.73529e-11 +480800 12.3854 9.4941e-10 +480900 13.4814 1.51004e-10 +481000 12.0765 1.59389e-09 +481100 12.7766 4.92587e-10 +481200 14.3456 3.54349e-11 +481300 12.832 4.48879e-10 +481400 13.8939 7.55999e-11 +481500 15.8715 2.74077e-12 +481600 20.1362 2.14328e-15 +481700 13.012 3.31895e-10 +481800 12.3163 1.06611e-09 +481900 8.66307 4.88755e-07 +482000 13.2564 2.20265e-10 +482100 13.4729 1.5319e-10 +482200 14.415 3.15454e-11 +482300 15.9006 2.61026e-12 +482400 13.899 7.49536e-11 +482500 15.0015 1.17931e-11 +482600 12.558 7.10722e-10 +482700 14.0237 6.08027e-11 +482800 13.628 1.18091e-10 +482900 13.57 1.30166e-10 +483000 12.2974 1.10032e-09 +483100 10.9669 1.0252e-08 +483200 10.4139 2.59201e-08 +483300 12.3166 1.06551e-09 +483400 11.5195 4.05719e-09 +483500 12.5869 6.77069e-10 +483600 12.3805 9.57264e-10 +483700 15.2045 8.39019e-12 +483800 13.937 7.0325e-11 +483900 9.97279 5.4323e-08 +484000 12.0358 1.70638e-09 +484100 10.1765 3.86002e-08 +484200 15.928 2.49278e-12 +484300 16.518 9.26679e-13 +484400 14.1703 4.75538e-11 +484500 13.239 2.26765e-10 +484600 12.5185 7.59362e-10 +484700 11.2127 6.78803e-09 +484800 12.5083 7.72558e-10 +484900 11.7761 2.63811e-09 +485000 13.1604 2.58743e-10 +485100 10.4119 2.60077e-08 +485200 11.5915 3.5956e-09 +485300 25.5507 2.43616e-19 +485400 14.7272 1.86827e-11 +485500 13.9718 6.63385e-11 +485600 15.1717 8.86475e-12 +485700 14.7445 1.81509e-11 +485800 10.5873 1.93784e-08 +485900 14.3516 3.50825e-11 +486000 14.1134 5.2311e-11 +486100 13.5954 1.24725e-10 +486200 13.9875 6.46139e-11 +486300 12.1096 1.50784e-09 +486400 12.835 4.46563e-10 +486500 13.8676 7.90063e-11 +486600 9.4027 1.41345e-07 +486700 12.2022 1.29089e-09 +486800 16.3098 1.31389e-12 +486900 14.3021 3.81215e-11 +487000 13.1326 2.7111e-10 +487100 13.807 8.74673e-11 +487200 14.3983 3.24379e-11 +487300 13.1165 2.78505e-10 +487400 13.073 2.99569e-10 +487500 12.3121 1.0736e-09 +487600 17.1336 3.29942e-13 +487700 14.1816 4.66591e-11 +487800 12.8266 4.52936e-10 +487900 14.9112 1.37234e-11 +488000 11.6825 3.08672e-09 +488100 15.8649 2.77134e-12 +488200 16.1193 1.80867e-12 +488300 13.3457 1.89624e-10 +488400 14.3532 3.49891e-11 +488500 12.6365 6.23009e-10 +488600 8.89284 3.32438e-07 +488700 14.1181 5.19036e-11 +488800 14.1709 4.75031e-11 +488900 13.9966 6.36322e-11 +489000 12.6196 6.40955e-10 +489100 12.3619 9.87529e-10 +489200 11.6765 3.11776e-09 +489300 11.3668 5.24162e-09 +489400 13.3789 1.79336e-10 +489500 11.4675 4.42731e-09 +489600 14.6139 2.2593e-11 +489700 9.74579 7.94961e-08 +489800 14.2653 4.05473e-11 +489900 15.47 5.37481e-12 +490000 13.3898 1.76087e-10 +490100 11.0426 9.02864e-09 +490200 14.5011 2.7301e-11 +490300 14.4506 2.97152e-11 +490400 13.7296 9.95904e-11 +490500 14.0052 6.27285e-11 +490600 11.2309 6.58395e-09 +490700 13.0068 3.34797e-10 +490800 12.2981 1.09907e-09 +490900 15.8197 2.98961e-12 +491000 14.4199 3.12855e-11 +491100 12.4428 8.62196e-10 +491200 12.4385 8.6842e-10 +491300 14.1998 4.52572e-11 +491400 9.99494 5.23411e-08 +491500 14.8034 1.64417e-11 +491600 25.0411 5.72774e-19 +491700 9.99288 5.25227e-08 +491800 10.4293 2.52573e-08 +491900 14.9951 1.192e-11 +492000 10.9268 1.09655e-08 +492100 13.2798 2.11764e-10 +492200 10.4077 2.61929e-08 +492300 13.2547 2.20885e-10 +492400 9.56726 1.07251e-07 +492500 11.3491 5.39997e-09 +492600 15.4018 6.0258e-12 +492700 14.4867 2.79671e-11 +492800 10.9852 9.9409e-09 +492900 13.3868 1.76974e-10 +493000 15.6013 4.31205e-12 +493100 14.0489 5.82884e-11 +493200 14.6135 2.26087e-11 +493300 11.6439 3.2929e-09 +493400 13.8881 7.63409e-11 +493500 13.789 9.01453e-11 +493600 12.1241 1.47154e-09 +493700 12.3309 1.0403e-09 +493800 14.1108 5.25437e-11 +493900 13.1342 2.70366e-10 +494000 14.5346 2.58086e-11 +494100 11.5736 3.70538e-09 +494200 12.7006 5.59549e-10 +494300 12.0926 1.55142e-09 +494400 11.1698 7.29469e-09 +494500 14.2425 4.21298e-11 +494600 14.9571 1.27055e-11 +494700 13.464 1.55497e-10 +494800 14.7517 1.79319e-11 +494900 13.7953 8.92017e-11 +495000 14.0274 6.04278e-11 +495100 11.9952 1.82691e-09 +495200 11.7659 2.68382e-09 +495300 15.8745 2.72676e-12 +495400 11.4113 4.86428e-09 +495500 14.0405 5.91226e-11 +495600 14.3165 3.7208e-11 +495700 13.3051 2.02971e-10 +495800 11.8857 2.19494e-09 +495900 12.5284 7.46841e-10 +496000 13.553 1.33931e-10 +496100 13.9624 6.73916e-11 +496200 11.7261 2.86911e-09 +496300 13.1702 2.54516e-10 +496400 12.3507 1.00635e-09 +496500 14.0984 5.36476e-11 +496600 13.6301 1.17668e-10 +496700 11.8523 2.32143e-09 +496800 12.9844 3.47609e-10 +496900 10.7852 1.39037e-08 +497000 13.5554 1.33382e-10 +497100 10.6739 1.67594e-08 +497200 14.5496 2.51663e-11 +497300 14.7804 1.70879e-11 +497400 13.6256 1.1856e-10 +497500 13.9456 6.93164e-11 +497600 11.0053 9.61243e-09 +497700 14.5779 2.39993e-11 +497800 11.2655 6.21198e-09 +497900 12.1097 1.50762e-09 +498000 8.86188 3.50157e-07 +498100 11.2227 6.67528e-09 +498200 12.8979 4.01852e-10 +498300 12.5363 7.37088e-10 +498400 14.9228 1.34576e-11 +498500 12.7468 5.17784e-10 +498600 13.4755 1.52518e-10 +498700 10.823 1.30501e-08 +498800 13.5448 1.35776e-10 +498900 12.3468 1.01295e-09 +499000 12.1933 1.31027e-09 +499100 13.5151 1.42716e-10 +499200 11.8523 2.32169e-09 +499300 12.3421 1.02092e-09 +499400 12.4579 8.40725e-10 +499500 11.5835 3.64444e-09 +499600 13.4534 1.5828e-10 +499700 10.823 1.30496e-08 +499800 11.3326 5.55127e-09 +499900 14.9441 1.29851e-11 +500000 13.4212 1.67065e-10 diff --git a/examples/USER/fep/CH4-CF4/bar10/in.bar10.lmp b/examples/USER/fep/CH4-CF4/bar10/in.bar10.lmp index c00a838c46..8ebe6bfe81 100644 --- a/examples/USER/fep/CH4-CF4/bar10/in.bar10.lmp +++ b/examples/USER/fep/CH4-CF4/bar10/in.bar10.lmp @@ -32,28 +32,24 @@ pair_coeff 4 4 lj/cut/coul/long 0.0000 1.0000 # Hw Hw pair_coeff 4 5 lj/cut/coul/long 0.0000 1.7792 # Hw Ow pair_coeff 5 5 lj/cut/coul/long 0.1554 3.1655 # Ow Ow -variable nsteps equal 500000 -variable nprint equal ${nsteps}/500 -variable ndump equal ${nsteps}/100 -# variable nrestart equal ${nsteps}/10 - variable temp equal 300.0 variable press equal 1.0 neighbor 2.0 bin -timestep 2.0 +timestep 1.0 velocity all create ${temp} 12345 -thermo_style multi -thermo ${nprint} +fix SHAKE all shake 0.0001 20 0 b 3 a 4 -fix fSHAKE all shake 0.0001 20 ${nprint} b 3 a 4 +fix NPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500 -fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500 +thermo_style custom step cpu etotal ke pe evdwl ecoul elong temp press vol density +thermo 1000 run 200000 + reset_timestep 0 variable dlambda equal 1.0 @@ -62,28 +58,19 @@ variable dqC equal -0.24*v_dlambda+0.48*(1.0-v_dlambda) variable dqH equal 0.06*v_dlambda variable dqF equal -0.12*(1.0-v_dlambda) -compute cFEP all fep ${temp} & +compute FEP all fep ${temp} & pair lj/cut/coul/long/soft lambda 2 4*5 v_dlambda & pair lj/cut/coul/long/soft lambda 3 4*5 v_minusdl & atom charge 1 v_dqC & atom charge 2 v_dqH & atom charge 3 v_dqF -fix fFEP all ave/time 1 1 100 c_cFEP[1] c_cFEP[2] file bar10.lmp +fix FEP all ave/time 1 1 100 c_FEP[1] c_FEP[2] file bar10.fep +dump TRAJ all custom 5000 dump.lammpstrj id mol type element xu yu zu +dump_modify TRAJ element C H F H O -# compute cRDF all rdf 100 1 1 -# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector - -# compute cMSD all msd -# fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps - -dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz -dump_modify dCONF element C H F H O - -# restart ${nrestart} restart.*.lmp - -run ${nsteps} +run 500000 # write_restart restart.*.lmp write_data data.*.lmp diff --git a/examples/USER/fep/CH4-CF4/bar10/log.lammps b/examples/USER/fep/CH4-CF4/bar10/log.lammps index b3f7a23d12..e2f60b8b70 100644 --- a/examples/USER/fep/CH4-CF4/bar10/log.lammps +++ b/examples/USER/fep/CH4-CF4/bar10/log.lammps @@ -1,4 +1,6 @@ -LAMMPS (11 Nov 2013) +LAMMPS (29 Oct 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/lammps/src/comm.cpp:94) + using 1 OpenMP thread(s) per MPI task # created by fftool units real @@ -10,23 +12,34 @@ angle_style harmonic special_bonds lj/coul 0.0 0.0 0.5 read_data data.1.lmp - 1 = max bonds/atom - 28 = max angles/atom - orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438) - 2 by 2 by 2 MPI processor grid +Reading data file ... + orthogonal box = (-13.443762 -13.443762 -13.443762) to (13.443762 13.443762 13.443762) + 2 by 2 by 3 MPI processor grid + reading atoms ... 1089 atoms + scanning bonds ... + 1 = max bonds/atom + scanning angles ... + 28 = max angles/atom + reading bonds ... 728 bonds + reading angles ... 388 angles - 8 = max # of 1-2 neighbors - 7 = max # of 1-3 neighbors - 7 = max # of 1-4 neighbors - 8 = max # of special neighbors +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0.5 + special bond factors coul: 0 0 0.5 + 8 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 7 = max # of 1-4 neighbors + 8 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.016 seconds # read_restart restart.*.lmp # reset_timestep 0 pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0 pair_modify tail yes -kspace_style pppm 1.0e-4 +kspace_style pppm 1.0e-5 pair_coeff 1 1 none # CF-C CF-C pair_coeff 1 2 none # CF-C HD- @@ -44,13 +57,6 @@ pair_coeff 4 4 lj/cut/coul/long 0.0000 1.0000 # Hw Hw pair_coeff 4 5 lj/cut/coul/long 0.0000 1.7792 # Hw Ow pair_coeff 5 5 lj/cut/coul/long 0.1554 3.1655 # Ow Ow -variable nsteps equal 500000 -variable nprint equal ${nsteps}/500 -variable nprint equal 500000/500 -variable ndump equal ${nsteps}/100 -variable ndump equal 500000/100 -# variable nrestart equal ${nsteps}/10 - variable temp equal 300.0 variable press equal 1.0 @@ -61,1867 +67,350 @@ timestep 2.0 velocity all create ${temp} 12345 velocity all create 300 12345 -thermo_style multi -thermo ${nprint} +fix SHAKE all shake 0.0001 20 10000 b 3 a 4 + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 360 = # of frozen angles + find clusters CPU = 0.001 seconds + +fix NPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500 +fix NPT all npt temp 300 ${temp} 100 iso ${press} ${press} 500 +fix NPT all npt temp 300 300 100 iso ${press} ${press} 500 +fix NPT all npt temp 300 300 100 iso 1 ${press} 500 +fix NPT all npt temp 300 300 100 iso 1 1 500 + +thermo_style custom step cpu etotal ke pe evdwl ecoul elong temp press vol density thermo 1000 -fix fSHAKE all shake 0.0001 20 ${nprint} b 3 a 4 -fix fSHAKE all shake 0.0001 20 1000 b 3 a 4 - 0 = # of size 2 clusters - 0 = # of size 3 clusters - 0 = # of size 4 clusters - 360 = # of frozen angles - -fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500 -fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 500 -fix fNPT all npt temp 300 300 100 iso ${press} ${press} 500 -fix fNPT all npt temp 300 300 100 iso 1 ${press} 500 -fix fNPT all npt temp 300 300 100 iso 1 1 500 - run 200000 PPPM initialization ... - G vector (1/distance) = 0.270213 - grid = 15 15 15 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.30693002 + grid = 24 24 24 stencil order = 5 - estimated absolute RMS force accuracy = 0.0169198 - estimated relative force accuracy = 5.09535e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2744 512 -SHAKE stats (type/ave/delta) on step 0 - 3 1 1.80042e-05 - 4 109.47 0.00132295 -Memory usage per processor = 9.96558 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = 781.8892 KinEng = 972.9364 Temp = 448.3516 -PotEng = -191.0472 E_bond = 0.0000 E_angle = 0.1880 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -201.6450 -E_coul = 19444.9028 E_long = -19434.4930 Press = 1337.1091 -Volume = 19438.0383 -SHAKE stats (type/ave/delta) on step 1000 - 3 0.999979 4.83943e-06 - 4 109.47 0.000411401 ----------------- Step 1000 ----- CPU = 2.7195 (sec) ---------------- -TotEng = -3359.2977 KinEng = 634.3690 Temp = 292.3320 -PotEng = -3993.6667 E_bond = 0.1676 E_angle = 0.4776 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.3729 -E_coul = 14907.3367 E_long = -19660.0215 Press = -194.8956 -Volume = 11599.5087 -SHAKE stats (type/ave/delta) on step 2000 - 3 1.00001 4.78855e-06 - 4 109.47 0.000611646 ----------------- Step 2000 ----- CPU = 5.6957 (sec) ---------------- -TotEng = -3312.3245 KinEng = 660.9496 Temp = 304.5809 -PotEng = -3973.2741 E_bond = 0.4488 E_angle = 2.7397 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8672 -E_coul = 14919.7742 E_long = -19659.1039 Press = 515.4112 -Volume = 10911.7879 -SHAKE stats (type/ave/delta) on step 3000 - 3 1.00008 4.95417e-06 - 4 109.47 0.00052802 ----------------- Step 3000 ----- CPU = 8.7564 (sec) ---------------- -TotEng = -3322.2583 KinEng = 673.6406 Temp = 310.4292 -PotEng = -3995.8990 E_bond = 0.9807 E_angle = 3.6333 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.7398 -E_coul = 14919.4990 E_long = -19658.7518 Press = -160.0809 -Volume = 10904.8340 -SHAKE stats (type/ave/delta) on step 4000 - 3 1.00001 3.90545e-06 - 4 109.47 0.000358856 ----------------- Step 4000 ----- CPU = 11.8341 (sec) ---------------- -TotEng = -3360.9800 KinEng = 656.2075 Temp = 302.3956 -PotEng = -4017.1875 E_bond = 0.7205 E_angle = 2.6968 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.5175 -E_coul = 14926.8384 E_long = -19658.9606 Press = -1217.1243 -Volume = 11085.0642 -SHAKE stats (type/ave/delta) on step 5000 - 3 0.999981 6.14132e-06 - 4 109.47 0.000584569 ----------------- Step 5000 ----- CPU = 14.9218 (sec) ---------------- -TotEng = -3374.0008 KinEng = 628.4450 Temp = 289.6020 -PotEng = -4002.4457 E_bond = 0.7254 E_angle = 0.8758 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 825.9974 -E_coul = 14829.3481 E_long = -19659.3925 Press = 1468.1582 -Volume = 10910.6480 -SHAKE stats (type/ave/delta) on step 6000 - 3 0.999989 1.24549e-05 - 4 109.47 0.000996146 ----------------- Step 6000 ----- CPU = 17.9880 (sec) ---------------- -TotEng = -3354.0121 KinEng = 643.3572 Temp = 296.4739 -PotEng = -3997.3693 E_bond = 0.3639 E_angle = 1.2765 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2186 -E_coul = 14920.9515 E_long = -19658.1798 Press = -192.8495 -Volume = 10924.6964 -SHAKE stats (type/ave/delta) on step 7000 - 3 1 5.61872e-06 - 4 109.47 0.000519908 ----------------- Step 7000 ----- CPU = 21.0901 (sec) ---------------- -TotEng = -3375.4753 KinEng = 643.9825 Temp = 296.7621 -PotEng = -4019.4578 E_bond = 0.4190 E_angle = 2.2450 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1543 -E_coul = 14892.2435 E_long = -19657.5196 Press = -434.1756 -Volume = 10996.9982 -SHAKE stats (type/ave/delta) on step 8000 - 3 1.00001 6.27828e-06 - 4 109.47 0.000656362 ----------------- Step 8000 ----- CPU = 24.1788 (sec) ---------------- -TotEng = -3411.6728 KinEng = 664.3406 Temp = 306.1435 -PotEng = -4076.0134 E_bond = 0.1564 E_angle = 1.4055 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.6333 -E_coul = 14787.1409 E_long = -19660.3494 Press = 749.9074 -Volume = 10717.8647 -SHAKE stats (type/ave/delta) on step 9000 - 3 0.999989 4.14681e-06 - 4 109.47 0.000396333 ----------------- Step 9000 ----- CPU = 27.3185 (sec) ---------------- -TotEng = -3405.9333 KinEng = 661.9407 Temp = 305.0376 -PotEng = -4067.8740 E_bond = 0.4537 E_angle = 2.1224 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.5471 -E_coul = 14819.5914 E_long = -19659.5887 Press = 416.2354 -Volume = 10636.7096 -SHAKE stats (type/ave/delta) on step 10000 - 3 0.999977 1.24804e-05 - 4 109.47 0.00172237 ----------------- Step 10000 ----- CPU = 30.4208 (sec) ---------------- -TotEng = -3369.7978 KinEng = 643.8602 Temp = 296.7057 -PotEng = -4013.6580 E_bond = 0.7087 E_angle = 0.7189 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.3908 -E_coul = 14846.5287 E_long = -19659.0051 Press = 1186.7676 -Volume = 10743.0165 -SHAKE stats (type/ave/delta) on step 11000 - 3 0.99991 5.13078e-06 - 4 109.47 0.000419065 ----------------- Step 11000 ----- CPU = 33.5270 (sec) ---------------- -TotEng = -3354.8445 KinEng = 653.1016 Temp = 300.9644 -PotEng = -4007.9461 E_bond = 0.4789 E_angle = 1.5895 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.0392 -E_coul = 14897.6793 E_long = -19660.7331 Press = 248.2972 -Volume = 10778.4171 -SHAKE stats (type/ave/delta) on step 12000 - 3 0.999909 4.34885e-06 - 4 109.47 0.000388002 ----------------- Step 12000 ----- CPU = 36.4861 (sec) ---------------- -TotEng = -3376.4589 KinEng = 660.1333 Temp = 304.2047 -PotEng = -4036.5922 E_bond = 0.1755 E_angle = 3.2604 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.1745 -E_coul = 14897.2442 E_long = -19658.4468 Press = -688.8358 -Volume = 10730.8393 -SHAKE stats (type/ave/delta) on step 13000 - 3 0.999954 5.84195e-06 - 4 109.47 0.000605231 ----------------- Step 13000 ----- CPU = 39.4102 (sec) ---------------- -TotEng = -3481.7363 KinEng = 625.6259 Temp = 288.3029 -PotEng = -4107.3622 E_bond = 0.9081 E_angle = 1.3961 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 813.3711 -E_coul = 14738.6114 E_long = -19661.6489 Press = 814.2649 -Volume = 10689.2075 -SHAKE stats (type/ave/delta) on step 14000 - 3 1.00011 6.53891e-06 - 4 109.47 0.000633106 ----------------- Step 14000 ----- CPU = 42.3196 (sec) ---------------- -TotEng = -3392.1222 KinEng = 632.4190 Temp = 291.4333 -PotEng = -4024.5412 E_bond = 0.6810 E_angle = 2.1256 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.4853 -E_coul = 14890.9763 E_long = -19658.8094 Press = -470.6538 -Volume = 11003.4069 -SHAKE stats (type/ave/delta) on step 15000 - 3 1.00005 1.00133e-05 - 4 109.47 0.000728749 ----------------- Step 15000 ----- CPU = 45.1702 (sec) ---------------- -TotEng = -3359.0639 KinEng = 657.7848 Temp = 303.1225 -PotEng = -4016.8487 E_bond = 0.4738 E_angle = 0.9952 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.1998 -E_coul = 14861.9066 E_long = -19661.4241 Press = 509.2130 -Volume = 10993.0681 -SHAKE stats (type/ave/delta) on step 16000 - 3 0.999949 7.59169e-06 - 4 109.47 0.000591131 ----------------- Step 16000 ----- CPU = 48.1019 (sec) ---------------- -TotEng = -3385.3242 KinEng = 663.6198 Temp = 305.8114 -PotEng = -4048.9440 E_bond = 1.3479 E_angle = 1.5583 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.2929 -E_coul = 14831.2636 E_long = -19659.4068 Press = 309.2336 -Volume = 10754.2707 -SHAKE stats (type/ave/delta) on step 17000 - 3 0.999951 7.44119e-06 - 4 109.47 0.000803376 ----------------- Step 17000 ----- CPU = 50.8940 (sec) ---------------- -TotEng = -3369.3847 KinEng = 671.1181 Temp = 309.2668 -PotEng = -4040.5029 E_bond = 0.2251 E_angle = 0.8086 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.9414 -E_coul = 14817.0096 E_long = -19659.4875 Press = 752.6288 -Volume = 10871.7853 -SHAKE stats (type/ave/delta) on step 18000 - 3 0.999952 5.52828e-06 - 4 109.47 0.00048863 ----------------- Step 18000 ----- CPU = 53.7277 (sec) ---------------- -TotEng = -3423.0823 KinEng = 615.0580 Temp = 283.4330 -PotEng = -4038.1403 E_bond = 0.6003 E_angle = 2.6786 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.0892 -E_coul = 14830.5545 E_long = -19660.0629 Press = 663.2937 -Volume = 10693.0531 -SHAKE stats (type/ave/delta) on step 19000 - 3 0.999997 4.13588e-06 - 4 109.47 0.000372481 ----------------- Step 19000 ----- CPU = 56.5586 (sec) ---------------- -TotEng = -3422.5265 KinEng = 630.2551 Temp = 290.4362 -PotEng = -4052.7816 E_bond = 0.7537 E_angle = 2.3380 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.5172 -E_coul = 14859.2657 E_long = -19660.6563 Press = -474.5220 -Volume = 10913.3813 -SHAKE stats (type/ave/delta) on step 20000 - 3 0.999948 1.20785e-05 - 4 109.47 0.00111824 ----------------- Step 20000 ----- CPU = 59.4477 (sec) ---------------- -TotEng = -3353.2953 KinEng = 640.2041 Temp = 295.0209 -PotEng = -3993.4993 E_bond = 0.5057 E_angle = 1.6210 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.5263 -E_coul = 14880.5457 E_long = -19660.6980 Press = 1211.8807 -Volume = 10639.9454 -SHAKE stats (type/ave/delta) on step 21000 - 3 0.999941 1.14491e-05 - 4 109.47 0.00142588 ----------------- Step 21000 ----- CPU = 62.2977 (sec) ---------------- -TotEng = -3362.5395 KinEng = 655.1027 Temp = 301.8865 -PotEng = -4017.6423 E_bond = 0.2962 E_angle = 1.3401 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.3295 -E_coul = 14935.1395 E_long = -19656.7475 Press = -1028.4481 -Volume = 10978.1874 -SHAKE stats (type/ave/delta) on step 22000 - 3 1.00001 5.21217e-06 - 4 109.47 0.000452261 ----------------- Step 22000 ----- CPU = 65.4058 (sec) ---------------- -TotEng = -3434.5652 KinEng = 617.7938 Temp = 284.6937 -PotEng = -4052.3590 E_bond = 0.3110 E_angle = 1.1585 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.3362 -E_coul = 14817.5206 E_long = -19659.6852 Press = 889.2786 -Volume = 10677.5120 -SHAKE stats (type/ave/delta) on step 23000 - 3 1.0001 4.16178e-06 - 4 109.47 0.000351314 ----------------- Step 23000 ----- CPU = 68.2484 (sec) ---------------- -TotEng = -3397.5448 KinEng = 626.1480 Temp = 288.5435 -PotEng = -4023.6928 E_bond = 1.2374 E_angle = 1.1930 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.5580 -E_coul = 14881.0880 E_long = -19659.7692 Press = -276.1409 -Volume = 11036.5325 -SHAKE stats (type/ave/delta) on step 24000 - 3 0.99993 8.30405e-06 - 4 109.47 0.000861133 ----------------- Step 24000 ----- CPU = 71.0297 (sec) ---------------- -TotEng = -3373.3279 KinEng = 653.6321 Temp = 301.2088 -PotEng = -4026.9600 E_bond = 0.2053 E_angle = 1.3598 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.6409 -E_coul = 14858.1373 E_long = -19660.3033 Press = 424.2772 -Volume = 10807.5005 -SHAKE stats (type/ave/delta) on step 25000 - 3 0.999845 8.19297e-06 - 4 109.47 0.000584404 ----------------- Step 25000 ----- CPU = 73.8280 (sec) ---------------- -TotEng = -3362.2883 KinEng = 644.7650 Temp = 297.1227 -PotEng = -4007.0533 E_bond = 0.7695 E_angle = 1.3129 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5274 -E_coul = 14866.5024 E_long = -19658.1655 Press = 807.6837 -Volume = 10754.3122 -SHAKE stats (type/ave/delta) on step 26000 - 3 1.00007 6.04409e-06 - 4 109.47 0.000592977 ----------------- Step 26000 ----- CPU = 76.6580 (sec) ---------------- -TotEng = -3371.1543 KinEng = 674.7966 Temp = 310.9619 -PotEng = -4045.9509 E_bond = 0.3226 E_angle = 1.6138 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.8841 -E_coul = 14814.8336 E_long = -19661.6050 Press = 512.3227 -Volume = 10994.8851 -SHAKE stats (type/ave/delta) on step 27000 - 3 1.00008 6.22107e-06 - 4 109.47 0.000661663 ----------------- Step 27000 ----- CPU = 79.5069 (sec) ---------------- -TotEng = -3398.5149 KinEng = 646.2592 Temp = 297.8112 -PotEng = -4044.7742 E_bond = 0.3819 E_angle = 1.7328 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.0040 -E_coul = 14837.3870 E_long = -19660.2799 Press = 219.7852 -Volume = 10951.5101 -SHAKE stats (type/ave/delta) on step 28000 - 3 1.00009 3.94865e-06 - 4 109.47 0.000357914 ----------------- Step 28000 ----- CPU = 82.2648 (sec) ---------------- -TotEng = -3425.1194 KinEng = 611.2416 Temp = 281.6743 -PotEng = -4036.3611 E_bond = 0.5143 E_angle = 0.7171 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.6345 -E_coul = 14854.7733 E_long = -19659.0003 Press = -221.8344 -Volume = 11018.7544 -SHAKE stats (type/ave/delta) on step 29000 - 3 1.00007 8.10453e-06 - 4 109.47 0.000608193 ----------------- Step 29000 ----- CPU = 85.0833 (sec) ---------------- -TotEng = -3400.6239 KinEng = 655.8518 Temp = 302.2317 -PotEng = -4056.4757 E_bond = 0.5041 E_angle = 1.6246 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.0605 -E_coul = 14794.8521 E_long = -19660.5170 Press = 889.9564 -Volume = 10842.1129 -SHAKE stats (type/ave/delta) on step 30000 - 3 0.999998 9.93424e-06 - 4 109.47 0.000938692 ----------------- Step 30000 ----- CPU = 87.9310 (sec) ---------------- -TotEng = -3323.4643 KinEng = 703.3099 Temp = 324.1015 -PotEng = -4026.7742 E_bond = 0.2571 E_angle = 2.1462 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.5408 -E_coul = 14880.0502 E_long = -19660.7686 Press = -170.0988 -Volume = 11013.4239 -SHAKE stats (type/ave/delta) on step 31000 - 3 0.999947 5.94319e-06 - 4 109.47 0.000520845 ----------------- Step 31000 ----- CPU = 90.7144 (sec) ---------------- -TotEng = -3322.2049 KinEng = 669.9728 Temp = 308.7390 -PotEng = -3992.1777 E_bond = 0.9276 E_angle = 2.4041 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.8530 -E_coul = 14949.4230 E_long = -19661.7854 Press = -425.7708 -Volume = 10913.0815 -SHAKE stats (type/ave/delta) on step 32000 - 3 0.99999 7.76178e-06 - 4 109.47 0.000606371 ----------------- Step 32000 ----- CPU = 93.6085 (sec) ---------------- -TotEng = -3337.5915 KinEng = 670.1502 Temp = 308.8207 -PotEng = -4007.7417 E_bond = 0.3445 E_angle = 2.0300 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.3868 -E_coul = 14837.7561 E_long = -19659.2592 Press = 1452.2443 -Volume = 10701.4652 -SHAKE stats (type/ave/delta) on step 33000 - 3 1.00001 7.49351e-06 - 4 109.47 0.0004893 ----------------- Step 33000 ----- CPU = 96.5253 (sec) ---------------- -TotEng = -3400.6586 KinEng = 636.0462 Temp = 293.1048 -PotEng = -4036.7048 E_bond = 0.4366 E_angle = 1.7540 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.7182 -E_coul = 14832.3071 E_long = -19659.9208 Press = 697.7765 -Volume = 10774.5456 -SHAKE stats (type/ave/delta) on step 34000 - 3 1.00004 4.51531e-06 - 4 109.47 0.00040154 ----------------- Step 34000 ----- CPU = 99.3757 (sec) ---------------- -TotEng = -3359.4090 KinEng = 651.5619 Temp = 300.2548 -PotEng = -4010.9709 E_bond = 0.3152 E_angle = 0.9794 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.3133 -E_coul = 14895.1150 E_long = -19658.6938 Press = 52.4465 -Volume = 10915.2432 -SHAKE stats (type/ave/delta) on step 35000 - 3 0.999984 3.78364e-06 - 4 109.47 0.00041851 ----------------- Step 35000 ----- CPU = 102.2506 (sec) ---------------- -TotEng = -3337.2684 KinEng = 630.6561 Temp = 290.6209 -PotEng = -3967.9245 E_bond = 0.7866 E_angle = 1.2213 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9424 -E_coul = 14956.0287 E_long = -19657.9035 Press = 81.2301 -Volume = 10884.8696 -SHAKE stats (type/ave/delta) on step 36000 - 3 0.999907 4.16486e-06 - 4 109.47 0.000398898 ----------------- Step 36000 ----- CPU = 105.1085 (sec) ---------------- -TotEng = -3342.4412 KinEng = 639.4587 Temp = 294.6774 -PotEng = -3981.9000 E_bond = 0.3280 E_angle = 3.2007 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.0656 -E_coul = 14896.1101 E_long = -19660.6044 Press = 871.4926 -Volume = 10919.9723 -SHAKE stats (type/ave/delta) on step 37000 - 3 0.999983 5.03881e-06 - 4 109.47 0.000394827 ----------------- Step 37000 ----- CPU = 107.9378 (sec) ---------------- -TotEng = -3361.7845 KinEng = 670.8622 Temp = 309.1489 -PotEng = -4032.6467 E_bond = 1.0375 E_angle = 2.0017 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3867 -E_coul = 14881.6607 E_long = -19661.7332 Press = -721.0391 -Volume = 11140.3764 -SHAKE stats (type/ave/delta) on step 38000 - 3 0.999954 5.05193e-06 - 4 109.47 0.000410461 ----------------- Step 38000 ----- CPU = 110.6870 (sec) ---------------- -TotEng = -3337.6913 KinEng = 675.8157 Temp = 311.4315 -PotEng = -4013.5070 E_bond = 0.9755 E_angle = 2.1477 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.6563 -E_coul = 14944.8885 E_long = -19659.1750 Press = -1109.1962 -Volume = 10921.4476 -SHAKE stats (type/ave/delta) on step 39000 - 3 0.99991 7.47234e-06 - 4 109.47 0.00072721 ----------------- Step 39000 ----- CPU = 113.4488 (sec) ---------------- -TotEng = -3324.3779 KinEng = 680.2567 Temp = 313.4780 -PotEng = -4004.6345 E_bond = 1.5234 E_angle = 2.4048 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.2387 -E_coul = 14938.2764 E_long = -19658.0778 Press = -1251.2159 -Volume = 11191.6481 -SHAKE stats (type/ave/delta) on step 40000 - 3 1.00007 4.46699e-06 - 4 109.47 0.00035493 ----------------- Step 40000 ----- CPU = 116.3045 (sec) ---------------- -TotEng = -3363.1870 KinEng = 653.0672 Temp = 300.9485 -PotEng = -4016.2542 E_bond = 0.1118 E_angle = 1.5752 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.6249 -E_coul = 14945.1190 E_long = -19657.6852 Press = -560.5441 -Volume = 10569.3516 -SHAKE stats (type/ave/delta) on step 41000 - 3 0.999949 4.49193e-06 - 4 109.47 0.00046932 ----------------- Step 41000 ----- CPU = 119.1277 (sec) ---------------- -TotEng = -3306.4517 KinEng = 668.9605 Temp = 308.2725 -PotEng = -3975.4122 E_bond = 0.6900 E_angle = 1.6981 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2640 -E_coul = 14990.7196 E_long = -19658.7841 Press = -1198.0372 -Volume = 11164.7116 -SHAKE stats (type/ave/delta) on step 42000 - 3 1.00001 4.39386e-06 - 4 109.47 0.000364932 ----------------- Step 42000 ----- CPU = 121.9373 (sec) ---------------- -TotEng = -3291.0304 KinEng = 656.5310 Temp = 302.5447 -PotEng = -3947.5615 E_bond = 0.4365 E_angle = 1.2744 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.5238 -E_coul = 14999.1410 E_long = -19656.9371 Press = -501.2819 -Volume = 11070.0331 -SHAKE stats (type/ave/delta) on step 43000 - 3 1.00004 8.144e-06 - 4 109.47 0.000779634 ----------------- Step 43000 ----- CPU = 125.0166 (sec) ---------------- -TotEng = -3364.6938 KinEng = 639.4989 Temp = 294.6959 -PotEng = -4004.1926 E_bond = 0.4285 E_angle = 2.0634 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.9063 -E_coul = 14949.3228 E_long = -19659.9136 Press = -908.5620 -Volume = 10804.8433 -SHAKE stats (type/ave/delta) on step 44000 - 3 1.00002 1.17891e-05 - 4 109.47 0.000981274 ----------------- Step 44000 ----- CPU = 128.0491 (sec) ---------------- -TotEng = -3438.7041 KinEng = 622.9269 Temp = 287.0592 -PotEng = -4061.6310 E_bond = 0.5275 E_angle = 1.1095 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.1887 -E_coul = 14890.9420 E_long = -19660.3986 Press = -1467.5688 -Volume = 10885.1197 -SHAKE stats (type/ave/delta) on step 45000 - 3 0.999873 6.29749e-06 - 4 109.47 0.000498729 ----------------- Step 45000 ----- CPU = 131.0062 (sec) ---------------- -TotEng = -3373.5691 KinEng = 658.5937 Temp = 303.4952 -PotEng = -4032.1628 E_bond = 1.4180 E_angle = 2.1578 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.7775 -E_coul = 14866.5601 E_long = -19661.0763 Press = -25.5456 -Volume = 10999.7669 -SHAKE stats (type/ave/delta) on step 46000 - 3 0.999887 6.2673e-06 - 4 109.47 0.00060117 ----------------- Step 46000 ----- CPU = 133.9415 (sec) ---------------- -TotEng = -3359.8013 KinEng = 667.9639 Temp = 307.8132 -PotEng = -4027.7652 E_bond = 0.4093 E_angle = 2.2179 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.6538 -E_coul = 14813.7689 E_long = -19662.8150 Press = 1158.6263 -Volume = 10987.0753 -SHAKE stats (type/ave/delta) on step 47000 - 3 0.999966 4.66609e-06 - 4 109.47 0.000414456 ----------------- Step 47000 ----- CPU = 136.9584 (sec) ---------------- -TotEng = -3342.9105 KinEng = 688.8106 Temp = 317.4199 -PotEng = -4031.7211 E_bond = 0.6672 E_angle = 3.7576 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.7436 -E_coul = 14882.6193 E_long = -19661.5089 Press = -208.4763 -Volume = 10887.8624 -SHAKE stats (type/ave/delta) on step 48000 - 3 0.999989 1.00829e-05 - 4 109.47 0.000871578 ----------------- Step 48000 ----- CPU = 139.9610 (sec) ---------------- -TotEng = -3280.8137 KinEng = 707.2814 Temp = 325.9317 -PotEng = -3988.0951 E_bond = 1.6529 E_angle = 1.8657 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.2654 -E_coul = 14898.9163 E_long = -19659.7954 Press = 558.4097 -Volume = 10940.8318 -SHAKE stats (type/ave/delta) on step 49000 - 3 1.00003 4.81556e-06 - 4 109.47 0.000370292 ----------------- Step 49000 ----- CPU = 142.9154 (sec) ---------------- -TotEng = -3382.4583 KinEng = 631.9869 Temp = 291.2342 -PotEng = -4014.4453 E_bond = 0.3098 E_angle = 1.2192 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.3744 -E_coul = 14904.0709 E_long = -19660.4195 Press = 131.9175 -Volume = 10619.4219 -SHAKE stats (type/ave/delta) on step 50000 - 3 0.99996 1.25151e-05 - 4 109.47 0.000789316 ----------------- Step 50000 ----- CPU = 145.9015 (sec) ---------------- -TotEng = -3441.6855 KinEng = 625.8331 Temp = 288.3984 -PotEng = -4067.5186 E_bond = 1.4503 E_angle = 1.4908 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.9529 -E_coul = 14873.5944 E_long = -19660.0071 Press = -993.0299 -Volume = 10831.1727 -SHAKE stats (type/ave/delta) on step 51000 - 3 1.00001 5.86052e-06 - 4 109.47 0.00050326 ----------------- Step 51000 ----- CPU = 148.9041 (sec) ---------------- -TotEng = -3380.1463 KinEng = 653.5623 Temp = 301.1767 -PotEng = -4033.7086 E_bond = 0.6761 E_angle = 1.8920 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.4452 -E_coul = 14876.4849 E_long = -19658.2068 Press = 156.4787 -Volume = 10706.7584 -SHAKE stats (type/ave/delta) on step 52000 - 3 1.00001 4.1115e-06 - 4 109.47 0.000382256 ----------------- Step 52000 ----- CPU = 151.8867 (sec) ---------------- -TotEng = -3385.5846 KinEng = 605.2242 Temp = 278.9013 -PotEng = -3990.8088 E_bond = 1.3260 E_angle = 1.9637 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.2823 -E_coul = 14919.1425 E_long = -19659.5233 Press = 267.8424 -Volume = 10873.3800 -SHAKE stats (type/ave/delta) on step 53000 - 3 1.00001 5.48835e-06 - 4 109.47 0.000517629 ----------------- Step 53000 ----- CPU = 155.0714 (sec) ---------------- -TotEng = -3364.2294 KinEng = 651.2500 Temp = 300.1111 -PotEng = -4015.4794 E_bond = 0.8212 E_angle = 1.1770 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3016 -E_coul = 14908.9697 E_long = -19657.7490 Press = -451.9164 -Volume = 11025.7417 -SHAKE stats (type/ave/delta) on step 54000 - 3 1.00011 5.37927e-06 - 4 109.47 0.00065784 ----------------- Step 54000 ----- CPU = 158.1101 (sec) ---------------- -TotEng = -3316.8062 KinEng = 670.6581 Temp = 309.0548 -PotEng = -3987.4643 E_bond = 0.7766 E_angle = 1.2703 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.1426 -E_coul = 14923.7098 E_long = -19658.3635 Press = 67.9801 -Volume = 10907.7324 -SHAKE stats (type/ave/delta) on step 55000 - 3 1 9.16646e-06 - 4 109.47 0.000935481 ----------------- Step 55000 ----- CPU = 161.1732 (sec) ---------------- -TotEng = -3361.1262 KinEng = 664.9358 Temp = 306.4178 -PotEng = -4026.0621 E_bond = 0.7876 E_angle = 1.0174 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.0855 -E_coul = 14853.8162 E_long = -19660.7687 Press = 437.1730 -Volume = 10873.8017 -SHAKE stats (type/ave/delta) on step 56000 - 3 0.999921 4.46687e-06 - 4 109.47 0.000336546 ----------------- Step 56000 ----- CPU = 164.1976 (sec) ---------------- -TotEng = -3334.5430 KinEng = 624.2192 Temp = 287.6547 -PotEng = -3958.7623 E_bond = 0.8576 E_angle = 1.6442 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.7985 -E_coul = 14986.8446 E_long = -19659.9072 Press = -229.0653 -Volume = 10881.8489 -SHAKE stats (type/ave/delta) on step 57000 - 3 1.00011 1.03275e-05 - 4 109.47 0.000835473 ----------------- Step 57000 ----- CPU = 167.2390 (sec) ---------------- -TotEng = -3390.7280 KinEng = 650.8885 Temp = 299.9445 -PotEng = -4041.6165 E_bond = 1.4652 E_angle = 1.8992 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.0905 -E_coul = 14885.0955 E_long = -19660.1669 Press = -166.0283 -Volume = 10589.8249 -SHAKE stats (type/ave/delta) on step 58000 - 3 1.00007 1.02884e-05 - 4 109.47 0.0010975 ----------------- Step 58000 ----- CPU = 170.3894 (sec) ---------------- -TotEng = -3337.4656 KinEng = 657.2951 Temp = 302.8968 -PotEng = -3994.7607 E_bond = 0.3471 E_angle = 1.3346 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.8820 -E_coul = 14901.8163 E_long = -19660.1408 Press = -91.4504 -Volume = 11140.1770 -SHAKE stats (type/ave/delta) on step 59000 - 3 0.999941 9.6267e-06 - 4 109.47 0.00112976 ----------------- Step 59000 ----- CPU = 173.4503 (sec) ---------------- -TotEng = -3370.1232 KinEng = 659.8390 Temp = 304.0691 -PotEng = -4029.9622 E_bond = 0.8438 E_angle = 1.3560 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.9209 -E_coul = 14843.3799 E_long = -19660.4629 Press = 864.3597 -Volume = 10681.7513 -SHAKE stats (type/ave/delta) on step 60000 - 3 0.999926 4.63288e-06 - 4 109.47 0.000460512 ----------------- Step 60000 ----- CPU = 176.5971 (sec) ---------------- -TotEng = -3390.3305 KinEng = 642.5182 Temp = 296.0873 -PotEng = -4032.8487 E_bond = 0.2577 E_angle = 1.4901 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.0456 -E_coul = 14907.8151 E_long = -19656.4572 Press = -217.6336 -Volume = 10564.7710 -SHAKE stats (type/ave/delta) on step 61000 - 3 1.00001 5.58627e-06 - 4 109.47 0.000603801 ----------------- Step 61000 ----- CPU = 179.7474 (sec) ---------------- -TotEng = -3369.1902 KinEng = 668.5092 Temp = 308.0645 -PotEng = -4037.6993 E_bond = 1.0182 E_angle = 3.0614 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.8993 -E_coul = 14821.0602 E_long = -19662.7384 Press = 843.3558 -Volume = 10791.4162 -SHAKE stats (type/ave/delta) on step 62000 - 3 0.999931 4.03496e-06 - 4 109.47 0.000434928 ----------------- Step 62000 ----- CPU = 182.8353 (sec) ---------------- -TotEng = -3351.7228 KinEng = 634.6939 Temp = 292.4817 -PotEng = -3986.4168 E_bond = 1.1030 E_angle = 3.2862 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.8174 -E_coul = 14901.7631 E_long = -19659.3864 Press = 301.3658 -Volume = 10990.3014 -SHAKE stats (type/ave/delta) on step 63000 - 3 0.999909 6.01263e-06 - 4 109.47 0.000764962 ----------------- Step 63000 ----- CPU = 185.8061 (sec) ---------------- -TotEng = -3367.2162 KinEng = 670.1258 Temp = 308.8095 -PotEng = -4037.3420 E_bond = 1.5833 E_angle = 1.9585 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.3129 -E_coul = 14912.3702 E_long = -19659.5669 Press = -998.1518 -Volume = 10820.9797 -SHAKE stats (type/ave/delta) on step 64000 - 3 0.999977 5.55224e-06 - 4 109.47 0.000547173 ----------------- Step 64000 ----- CPU = 188.6703 (sec) ---------------- -TotEng = -3292.6783 KinEng = 662.2727 Temp = 305.1906 -PotEng = -3954.9510 E_bond = 1.1395 E_angle = 3.8814 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.1356 -E_coul = 14907.2870 E_long = -19660.3944 Press = 1738.3671 -Volume = 10718.2299 -SHAKE stats (type/ave/delta) on step 65000 - 3 1.00006 5.48297e-06 - 4 109.47 0.000483875 ----------------- Step 65000 ----- CPU = 191.6239 (sec) ---------------- -TotEng = -3339.0803 KinEng = 677.6284 Temp = 312.2669 -PotEng = -4016.7088 E_bond = 2.4890 E_angle = 2.4881 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.3601 -E_coul = 14861.3550 E_long = -19659.4009 Press = 354.3678 -Volume = 10900.0890 -SHAKE stats (type/ave/delta) on step 66000 - 3 1.00005 4.7489e-06 - 4 109.47 0.000395266 ----------------- Step 66000 ----- CPU = 194.5529 (sec) ---------------- -TotEng = -3385.0828 KinEng = 655.9281 Temp = 302.2669 -PotEng = -4041.0109 E_bond = 1.5511 E_angle = 2.1100 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.0098 -E_coul = 14828.8434 E_long = -19659.5251 Press = 592.2411 -Volume = 10770.4237 -SHAKE stats (type/ave/delta) on step 67000 - 3 0.999986 3.77384e-06 - 4 109.47 0.000400209 ----------------- Step 67000 ----- CPU = 197.3690 (sec) ---------------- -TotEng = -3382.7786 KinEng = 664.2881 Temp = 306.1193 -PotEng = -4047.0667 E_bond = 1.3262 E_angle = 1.2240 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 826.7805 -E_coul = 14782.2897 E_long = -19658.6871 Press = 1807.6452 -Volume = 10514.1272 -SHAKE stats (type/ave/delta) on step 68000 - 3 0.99988 6.01839e-06 - 4 109.47 0.000411387 ----------------- Step 68000 ----- CPU = 200.2058 (sec) ---------------- -TotEng = -3370.2543 KinEng = 663.9050 Temp = 305.9428 -PotEng = -4034.1593 E_bond = 1.4393 E_angle = 2.6668 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.0300 -E_coul = 14883.0350 E_long = -19658.3304 Press = -268.5540 -Volume = 10980.3263 -SHAKE stats (type/ave/delta) on step 69000 - 3 0.999951 4.44381e-06 - 4 109.47 0.000366935 ----------------- Step 69000 ----- CPU = 203.0694 (sec) ---------------- -TotEng = -3390.9958 KinEng = 681.7337 Temp = 314.1587 -PotEng = -4072.7295 E_bond = 0.7619 E_angle = 3.1090 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.5398 -E_coul = 14833.6399 E_long = -19660.7801 Press = -504.2415 -Volume = 10925.9751 -SHAKE stats (type/ave/delta) on step 70000 - 3 1.00003 4.19939e-06 - 4 109.47 0.000356073 ----------------- Step 70000 ----- CPU = 205.9112 (sec) ---------------- -TotEng = -3379.7375 KinEng = 658.8177 Temp = 303.5985 -PotEng = -4038.5553 E_bond = 1.0195 E_angle = 1.4803 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.2792 -E_coul = 14905.8592 E_long = -19659.1934 Press = -919.1047 -Volume = 10891.0907 -SHAKE stats (type/ave/delta) on step 71000 - 3 0.999908 3.66752e-06 - 4 109.47 0.000381279 ----------------- Step 71000 ----- CPU = 208.7467 (sec) ---------------- -TotEng = -3359.3617 KinEng = 653.3612 Temp = 301.0840 -PotEng = -4012.7229 E_bond = 1.3706 E_angle = 2.2529 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1443 -E_coul = 14900.9456 E_long = -19661.4362 Press = 54.9156 -Volume = 10868.9366 -SHAKE stats (type/ave/delta) on step 72000 - 3 1.00011 6.03369e-06 - 4 109.47 0.000558464 ----------------- Step 72000 ----- CPU = 211.6012 (sec) ---------------- -TotEng = -3391.0775 KinEng = 642.0660 Temp = 295.8789 -PotEng = -4033.1435 E_bond = 0.5990 E_angle = 2.3885 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.2920 -E_coul = 14896.2986 E_long = -19657.7216 Press = -896.9919 -Volume = 11124.8871 -SHAKE stats (type/ave/delta) on step 73000 - 3 0.999931 6.60043e-06 - 4 109.47 0.000744177 ----------------- Step 73000 ----- CPU = 214.5803 (sec) ---------------- -TotEng = -3419.4780 KinEng = 622.2873 Temp = 286.7644 -PotEng = -4041.7653 E_bond = 1.9217 E_angle = 2.2575 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.3724 -E_coul = 14880.3850 E_long = -19659.7018 Press = -648.2545 -Volume = 10949.0891 -SHAKE stats (type/ave/delta) on step 74000 - 3 0.999987 6.60496e-06 - 4 109.47 0.000500983 ----------------- Step 74000 ----- CPU = 217.5083 (sec) ---------------- -TotEng = -3343.5185 KinEng = 643.2276 Temp = 296.4142 -PotEng = -3986.7461 E_bond = 0.5411 E_angle = 3.6728 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.1006 -E_coul = 14901.2164 E_long = -19658.2769 Press = 211.2146 -Volume = 11056.1398 -SHAKE stats (type/ave/delta) on step 75000 - 3 1.00005 7.70665e-06 - 4 109.47 0.000785802 ----------------- Step 75000 ----- CPU = 220.3156 (sec) ---------------- -TotEng = -3375.3922 KinEng = 632.2596 Temp = 291.3599 -PotEng = -4007.6518 E_bond = 1.1306 E_angle = 4.6072 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.7772 -E_coul = 14893.4927 E_long = -19659.6595 Press = 458.0887 -Volume = 10804.8698 -SHAKE stats (type/ave/delta) on step 76000 - 3 0.999966 7.02453e-06 - 4 109.47 0.000497616 ----------------- Step 76000 ----- CPU = 223.1703 (sec) ---------------- -TotEng = -3345.8419 KinEng = 661.6834 Temp = 304.9191 -PotEng = -4007.5253 E_bond = 0.5404 E_angle = 4.4979 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5116 -E_coul = 14899.0431 E_long = -19660.1183 Press = 97.3733 -Volume = 10882.5418 -SHAKE stats (type/ave/delta) on step 77000 - 3 0.999954 1.25352e-05 - 4 109.47 0.00123194 ----------------- Step 77000 ----- CPU = 225.9707 (sec) ---------------- -TotEng = -3354.1483 KinEng = 673.1688 Temp = 310.2118 -PotEng = -4027.3171 E_bond = 2.8039 E_angle = 4.0007 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.8855 -E_coul = 14863.6740 E_long = -19658.6812 Press = 65.4041 -Volume = 10833.5571 -SHAKE stats (type/ave/delta) on step 78000 - 3 1.00008 5.70919e-06 - 4 109.47 0.000458341 ----------------- Step 78000 ----- CPU = 228.7808 (sec) ---------------- -TotEng = -3336.5104 KinEng = 683.1153 Temp = 314.7954 -PotEng = -4019.6257 E_bond = 2.5661 E_angle = 4.0015 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.4277 -E_coul = 14908.0983 E_long = -19659.7195 Press = -287.0130 -Volume = 10886.6340 -SHAKE stats (type/ave/delta) on step 79000 - 3 0.999942 7.96031e-06 - 4 109.47 0.00066996 ----------------- Step 79000 ----- CPU = 231.6517 (sec) ---------------- -TotEng = -3356.4817 KinEng = 661.5037 Temp = 304.8363 -PotEng = -4017.9855 E_bond = 1.0979 E_angle = 2.0928 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.8026 -E_coul = 14875.7329 E_long = -19661.7117 Press = 112.5470 -Volume = 10995.2732 -SHAKE stats (type/ave/delta) on step 80000 - 3 1.00011 7.74404e-06 - 4 109.47 0.000602193 ----------------- Step 80000 ----- CPU = 234.4208 (sec) ---------------- -TotEng = -3442.4431 KinEng = 626.7982 Temp = 288.8431 -PotEng = -4069.2413 E_bond = 1.6617 E_angle = 4.2739 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.4263 -E_coul = 14805.1285 E_long = -19659.7317 Press = -278.1626 -Volume = 10805.8499 -SHAKE stats (type/ave/delta) on step 81000 - 3 1.00017 6.43686e-06 - 4 109.47 0.000506677 ----------------- Step 81000 ----- CPU = 237.1994 (sec) ---------------- -TotEng = -3367.4379 KinEng = 675.9822 Temp = 311.5083 -PotEng = -4043.4201 E_bond = 0.9900 E_angle = 1.8576 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.9739 -E_coul = 14854.8992 E_long = -19660.1409 Press = 76.1338 -Volume = 10832.8260 -SHAKE stats (type/ave/delta) on step 82000 - 3 1.00005 9.67662e-06 - 4 109.47 0.00106186 ----------------- Step 82000 ----- CPU = 239.9541 (sec) ---------------- -TotEng = -3388.4672 KinEng = 659.1247 Temp = 303.7399 -PotEng = -4047.5919 E_bond = 1.0523 E_angle = 3.3657 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.0183 -E_coul = 14852.4587 E_long = -19659.4869 Press = 13.2009 -Volume = 10812.8999 -SHAKE stats (type/ave/delta) on step 83000 - 3 0.999912 5.91369e-06 - 4 109.47 0.000627753 ----------------- Step 83000 ----- CPU = 242.8133 (sec) ---------------- -TotEng = -3337.6764 KinEng = 655.7515 Temp = 302.1855 -PotEng = -3993.4279 E_bond = 0.5742 E_angle = 4.0758 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.4161 -E_coul = 14870.5484 E_long = -19661.0424 Press = 958.2162 -Volume = 10872.4107 -SHAKE stats (type/ave/delta) on step 84000 - 3 0.99991 3.73204e-06 - 4 109.47 0.000349847 ----------------- Step 84000 ----- CPU = 245.8338 (sec) ---------------- -TotEng = -3320.3801 KinEng = 640.1459 Temp = 294.9941 -PotEng = -3960.5261 E_bond = 1.0264 E_angle = 3.1086 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.6718 -E_coul = 15011.2256 E_long = -19659.5585 Press = -843.6783 -Volume = 10787.3659 -SHAKE stats (type/ave/delta) on step 85000 - 3 1.00002 4.27872e-06 - 4 109.47 0.000376378 ----------------- Step 85000 ----- CPU = 248.6598 (sec) ---------------- -TotEng = -3366.4762 KinEng = 638.7966 Temp = 294.3723 -PotEng = -4005.2728 E_bond = 1.8317 E_angle = 4.3800 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.3302 -E_coul = 14910.5579 E_long = -19662.3726 Press = 244.3956 -Volume = 10790.5075 -SHAKE stats (type/ave/delta) on step 86000 - 3 1.00008 1.10817e-05 - 4 109.47 0.000614518 ----------------- Step 86000 ----- CPU = 251.4013 (sec) ---------------- -TotEng = -3403.3736 KinEng = 633.1673 Temp = 291.7782 -PotEng = -4036.5409 E_bond = 0.9273 E_angle = 4.0695 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.9221 -E_coul = 14844.2336 E_long = -19661.6935 Press = 700.0493 -Volume = 10779.4680 -SHAKE stats (type/ave/delta) on step 87000 - 3 0.999946 6.04884e-06 - 4 109.47 0.00066851 ----------------- Step 87000 ----- CPU = 254.1488 (sec) ---------------- -TotEng = -3351.2234 KinEng = 665.5638 Temp = 306.7073 -PotEng = -4016.7872 E_bond = 2.4106 E_angle = 2.5314 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.6256 -E_coul = 14885.3424 E_long = -19659.6973 Press = -82.3486 -Volume = 10766.5383 -SHAKE stats (type/ave/delta) on step 88000 - 3 0.999991 9.52229e-06 - 4 109.47 0.000974477 ----------------- Step 88000 ----- CPU = 256.9962 (sec) ---------------- -TotEng = -3438.2806 KinEng = 618.9605 Temp = 285.2313 -PotEng = -4057.2411 E_bond = 0.6562 E_angle = 2.3070 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.2065 -E_coul = 14891.8205 E_long = -19660.2312 Press = -1184.0076 -Volume = 10674.2701 -SHAKE stats (type/ave/delta) on step 89000 - 3 1.00002 9.43534e-06 - 4 109.47 0.000858096 ----------------- Step 89000 ----- CPU = 259.8293 (sec) ---------------- -TotEng = -3365.1944 KinEng = 624.5524 Temp = 287.8082 -PotEng = -3989.7468 E_bond = 1.9474 E_angle = 4.3520 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9670 -E_coul = 14933.9927 E_long = -19662.0059 Press = 31.7566 -Volume = 10916.8486 -SHAKE stats (type/ave/delta) on step 90000 - 3 1.00001 3.52587e-06 - 4 109.47 0.000387209 ----------------- Step 90000 ----- CPU = 262.5968 (sec) ---------------- -TotEng = -3388.2827 KinEng = 668.1250 Temp = 307.8875 -PotEng = -4056.4077 E_bond = 1.9648 E_angle = 5.2332 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.7976 -E_coul = 14832.2148 E_long = -19659.6180 Press = 171.5042 -Volume = 10791.0870 -SHAKE stats (type/ave/delta) on step 91000 - 3 0.999971 3.52857e-06 - 4 109.47 0.000377776 ----------------- Step 91000 ----- CPU = 265.3992 (sec) ---------------- -TotEng = -3351.6573 KinEng = 633.8273 Temp = 292.0823 -PotEng = -3985.4846 E_bond = 3.2857 E_angle = 3.0834 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.7161 -E_coul = 14982.8329 E_long = -19658.4027 Press = -1741.3381 -Volume = 11066.6776 -SHAKE stats (type/ave/delta) on step 92000 - 3 1.00004 4.32131e-06 - 4 109.47 0.000461226 ----------------- Step 92000 ----- CPU = 268.1270 (sec) ---------------- -TotEng = -3326.8005 KinEng = 643.9907 Temp = 296.7659 -PotEng = -3970.7912 E_bond = 1.9040 E_angle = 3.8437 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.5334 -E_coul = 14977.5207 E_long = -19658.5931 Press = -1108.3820 -Volume = 11252.5644 -SHAKE stats (type/ave/delta) on step 93000 - 3 1.00001 6.43751e-06 - 4 109.47 0.000466217 ----------------- Step 93000 ----- CPU = 270.9105 (sec) ---------------- -TotEng = -3352.7052 KinEng = 659.4177 Temp = 303.8749 -PotEng = -4012.1228 E_bond = 4.7532 E_angle = 2.4779 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.2393 -E_coul = 14874.8865 E_long = -19658.4798 Press = 66.1746 -Volume = 11053.4617 -SHAKE stats (type/ave/delta) on step 94000 - 3 0.999964 9.13825e-06 - 4 109.47 0.000798812 ----------------- Step 94000 ----- CPU = 274.2486 (sec) ---------------- -TotEng = -3408.0341 KinEng = 605.3997 Temp = 278.9822 -PotEng = -4013.4338 E_bond = 0.7741 E_angle = 3.4508 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.9351 -E_coul = 14873.2172 E_long = -19658.8110 Press = 564.6293 -Volume = 10624.2703 -SHAKE stats (type/ave/delta) on step 95000 - 3 0.999935 4.03202e-06 - 4 109.47 0.000377486 ----------------- Step 95000 ----- CPU = 277.0206 (sec) ---------------- -TotEng = -3345.5178 KinEng = 671.3230 Temp = 309.3612 -PotEng = -4016.8408 E_bond = 3.5254 E_angle = 4.6035 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.0920 -E_coul = 14862.7889 E_long = -19660.8507 Press = 161.8693 -Volume = 10856.8671 -SHAKE stats (type/ave/delta) on step 96000 - 3 0.999908 4.47483e-06 - 4 109.47 0.000392611 ----------------- Step 96000 ----- CPU = 279.6937 (sec) ---------------- -TotEng = -3390.7329 KinEng = 664.6654 Temp = 306.2932 -PotEng = -4055.3983 E_bond = 1.3653 E_angle = 3.1299 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.7385 -E_coul = 14921.4506 E_long = -19660.0826 Press = -1391.7038 -Volume = 10758.2089 -SHAKE stats (type/ave/delta) on step 97000 - 3 0.999855 5.2302e-06 - 4 109.47 0.000459865 ----------------- Step 97000 ----- CPU = 282.3838 (sec) ---------------- -TotEng = -3339.9658 KinEng = 658.7649 Temp = 303.5741 -PotEng = -3998.7306 E_bond = 2.2020 E_angle = 3.6450 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.4186 -E_coul = 14926.9363 E_long = -19660.9324 Press = 304.0532 -Volume = 10676.5499 -SHAKE stats (type/ave/delta) on step 98000 - 3 0.999928 5.23855e-06 - 4 109.47 0.000443545 ----------------- Step 98000 ----- CPU = 285.0505 (sec) ---------------- -TotEng = -3375.8400 KinEng = 626.0695 Temp = 288.5074 -PotEng = -4001.9096 E_bond = 1.6205 E_angle = 4.8057 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.4547 -E_coul = 14904.8410 E_long = -19659.6315 Press = -355.9916 -Volume = 10957.6490 -SHAKE stats (type/ave/delta) on step 99000 - 3 0.999911 5.61094e-06 - 4 109.47 0.000472394 ----------------- Step 99000 ----- CPU = 287.7373 (sec) ---------------- -TotEng = -3286.2356 KinEng = 684.2765 Temp = 315.3305 -PotEng = -3970.5121 E_bond = 2.3025 E_angle = 4.7437 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6147 -E_coul = 14946.4765 E_long = -19660.6495 Press = 142.4460 -Volume = 10901.3581 -SHAKE stats (type/ave/delta) on step 100000 - 3 0.999913 6.96987e-06 - 4 109.47 0.000494755 ----------------- Step 100000 ----- CPU = 290.4410 (sec) ---------------- -TotEng = -3396.9617 KinEng = 622.0571 Temp = 286.6583 -PotEng = -4019.0187 E_bond = 2.6919 E_angle = 7.0847 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.1857 -E_coul = 14888.8428 E_long = -19659.8239 Press = 24.6912 -Volume = 10704.0396 -SHAKE stats (type/ave/delta) on step 101000 - 3 1.00007 3.87732e-06 - 4 109.47 0.000393067 ----------------- Step 101000 ----- CPU = 293.1825 (sec) ---------------- -TotEng = -3311.9902 KinEng = 695.9493 Temp = 320.7095 -PotEng = -4007.9395 E_bond = 0.6645 E_angle = 2.5022 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.5387 -E_coul = 14919.8585 E_long = -19656.5034 Press = -476.5211 -Volume = 10921.0744 -SHAKE stats (type/ave/delta) on step 102000 - 3 0.999911 5.26733e-06 - 4 109.47 0.000471253 ----------------- Step 102000 ----- CPU = 295.8591 (sec) ---------------- -TotEng = -3354.4164 KinEng = 675.0068 Temp = 311.0588 -PotEng = -4029.4232 E_bond = 2.7924 E_angle = 5.2843 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.5428 -E_coul = 14872.4299 E_long = -19660.4726 Press = -261.0600 -Volume = 10749.6659 -SHAKE stats (type/ave/delta) on step 103000 - 3 1.00008 4.92492e-06 - 4 109.47 0.000416113 ----------------- Step 103000 ----- CPU = 298.5575 (sec) ---------------- -TotEng = -3363.9650 KinEng = 645.5700 Temp = 297.4936 -PotEng = -4009.5350 E_bond = 2.6438 E_angle = 4.5249 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.4488 -E_coul = 14888.2573 E_long = -19661.4098 Press = 276.5061 -Volume = 10912.4986 -SHAKE stats (type/ave/delta) on step 104000 - 3 0.999936 6.34689e-06 - 4 109.47 0.00054709 ----------------- Step 104000 ----- CPU = 301.3323 (sec) ---------------- -TotEng = -3362.9793 KinEng = 634.2458 Temp = 292.2752 -PotEng = -3997.2250 E_bond = 3.8252 E_angle = 4.1346 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.5677 -E_coul = 14915.9407 E_long = -19658.6933 Press = 206.2614 -Volume = 10860.5882 -SHAKE stats (type/ave/delta) on step 105000 - 3 1.00001 3.61056e-06 - 4 109.47 0.000378617 ----------------- Step 105000 ----- CPU = 304.6145 (sec) ---------------- -TotEng = -3446.9831 KinEng = 599.9216 Temp = 276.4578 -PotEng = -4046.9047 E_bond = 1.8940 E_angle = 4.2081 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 864.1058 -E_coul = 14744.2831 E_long = -19661.3956 Press = 2090.1075 -Volume = 10701.0421 -SHAKE stats (type/ave/delta) on step 106000 - 3 0.999955 4.21116e-06 - 4 109.47 0.000393767 ----------------- Step 106000 ----- CPU = 307.4685 (sec) ---------------- -TotEng = -3312.3721 KinEng = 670.2665 Temp = 308.8743 -PotEng = -3982.6386 E_bond = 0.6051 E_angle = 3.8661 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2132 -E_coul = 14934.1196 E_long = -19660.4426 Press = -253.3531 -Volume = 11099.8774 -SHAKE stats (type/ave/delta) on step 107000 - 3 0.999958 9.64252e-06 - 4 109.47 0.000698042 ----------------- Step 107000 ----- CPU = 310.2127 (sec) ---------------- -TotEng = -3340.6099 KinEng = 633.5490 Temp = 291.9541 -PotEng = -3974.1589 E_bond = 3.1355 E_angle = 4.1361 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.9873 -E_coul = 14904.3093 E_long = -19660.7272 Press = 777.8807 -Volume = 11021.2802 -SHAKE stats (type/ave/delta) on step 108000 - 3 1.00006 4.61522e-06 - 4 109.47 0.000393995 ----------------- Step 108000 ----- CPU = 313.0132 (sec) ---------------- -TotEng = -3325.0299 KinEng = 665.7369 Temp = 306.7870 -PotEng = -3990.7669 E_bond = 2.1617 E_angle = 4.0604 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.1579 -E_coul = 14921.8908 E_long = -19660.0376 Press = 79.2675 -Volume = 10822.2160 -SHAKE stats (type/ave/delta) on step 109000 - 3 0.99995 6.20428e-06 - 4 109.47 0.000435526 ----------------- Step 109000 ----- CPU = 315.8011 (sec) ---------------- -TotEng = -3386.3455 KinEng = 665.5829 Temp = 306.7160 -PotEng = -4051.9284 E_bond = 1.3815 E_angle = 2.8949 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.8467 -E_coul = 14798.3562 E_long = -19657.4078 Press = 570.7214 -Volume = 10725.0016 -SHAKE stats (type/ave/delta) on step 110000 - 3 1.00009 6.74913e-06 - 4 109.47 0.000611888 ----------------- Step 110000 ----- CPU = 318.5827 (sec) ---------------- -TotEng = -3397.5618 KinEng = 634.7381 Temp = 292.5020 -PotEng = -4032.2999 E_bond = 1.6777 E_angle = 3.4540 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.3089 -E_coul = 14850.0079 E_long = -19661.7484 Press = 277.8849 -Volume = 10799.5067 -SHAKE stats (type/ave/delta) on step 111000 - 3 1.00002 5.88048e-06 - 4 109.47 0.000504672 ----------------- Step 111000 ----- CPU = 321.3738 (sec) ---------------- -TotEng = -3402.2163 KinEng = 657.1322 Temp = 302.8217 -PotEng = -4059.3484 E_bond = 2.0552 E_angle = 3.9394 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5192 -E_coul = 14850.4966 E_long = -19660.3588 Press = -876.2498 -Volume = 11047.4068 -SHAKE stats (type/ave/delta) on step 112000 - 3 1.00008 9.62635e-06 - 4 109.47 0.000917425 ----------------- Step 112000 ----- CPU = 324.0956 (sec) ---------------- -TotEng = -3328.6042 KinEng = 674.8829 Temp = 311.0017 -PotEng = -4003.4871 E_bond = 2.1869 E_angle = 2.5629 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.4759 -E_coul = 14913.0277 E_long = -19658.7406 Press = -390.7045 -Volume = 10873.3040 -SHAKE stats (type/ave/delta) on step 113000 - 3 0.999982 5.64973e-06 - 4 109.47 0.000449285 ----------------- Step 113000 ----- CPU = 326.9345 (sec) ---------------- -TotEng = -3370.9944 KinEng = 647.0499 Temp = 298.1756 -PotEng = -4018.0443 E_bond = 1.4842 E_angle = 2.0863 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.7440 -E_coul = 14911.8733 E_long = -19661.2320 Press = -546.1345 -Volume = 10779.2610 -SHAKE stats (type/ave/delta) on step 114000 - 3 0.999933 8.20769e-06 - 4 109.47 0.000600087 ----------------- Step 114000 ----- CPU = 329.7285 (sec) ---------------- -TotEng = -3414.3698 KinEng = 618.8380 Temp = 285.1749 -PotEng = -4033.2077 E_bond = 1.5680 E_angle = 1.3046 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.1287 -E_coul = 14859.4061 E_long = -19659.6152 Press = 30.5337 -Volume = 10954.8189 -SHAKE stats (type/ave/delta) on step 115000 - 3 1.00006 6.40936e-06 - 4 109.47 0.000576714 ----------------- Step 115000 ----- CPU = 332.5067 (sec) ---------------- -TotEng = -3495.8845 KinEng = 601.8524 Temp = 277.3475 -PotEng = -4097.7369 E_bond = 3.9768 E_angle = 2.3358 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.0190 -E_coul = 14741.8166 E_long = -19660.8850 Press = 992.9492 -Volume = 10710.3115 -SHAKE stats (type/ave/delta) on step 116000 - 3 0.999928 3.63058e-06 - 4 109.47 0.00034768 ----------------- Step 116000 ----- CPU = 335.5405 (sec) ---------------- -TotEng = -3374.0280 KinEng = 636.8764 Temp = 293.4874 -PotEng = -4010.9045 E_bond = 2.5428 E_angle = 2.5664 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.9978 -E_coul = 14859.3955 E_long = -19659.4070 Press = 913.0347 -Volume = 10810.8144 -SHAKE stats (type/ave/delta) on step 117000 - 3 1.00003 2.30345e-05 - 4 109.47 0.00192538 ----------------- Step 117000 ----- CPU = 338.6950 (sec) ---------------- -TotEng = -3313.4664 KinEng = 662.3516 Temp = 305.2270 -PotEng = -3975.8180 E_bond = 6.1516 E_angle = 3.8757 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.5778 -E_coul = 14942.2895 E_long = -19659.7127 Press = -995.3307 -Volume = 10987.5686 -SHAKE stats (type/ave/delta) on step 118000 - 3 0.999996 7.19004e-06 - 4 109.47 0.000630781 ----------------- Step 118000 ----- CPU = 341.8063 (sec) ---------------- -TotEng = -3298.2968 KinEng = 691.5002 Temp = 318.6593 -PotEng = -3989.7970 E_bond = 1.8073 E_angle = 3.1058 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 673.3213 -E_coul = 14992.3046 E_long = -19660.3361 Press = -1652.6538 -Volume = 10921.7065 -SHAKE stats (type/ave/delta) on step 119000 - 3 1.00011 6.89618e-06 - 4 109.47 0.000739825 ----------------- Step 119000 ----- CPU = 344.8248 (sec) ---------------- -TotEng = -3417.6541 KinEng = 650.9703 Temp = 299.9822 -PotEng = -4068.6244 E_bond = 3.6531 E_angle = 2.7789 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6714 -E_coul = 14856.2699 E_long = -19661.9978 Press = -692.8759 -Volume = 10994.6875 -SHAKE stats (type/ave/delta) on step 120000 - 3 1.00001 3.72269e-06 - 4 109.47 0.000416404 ----------------- Step 120000 ----- CPU = 347.8855 (sec) ---------------- -TotEng = -3280.8090 KinEng = 668.2423 Temp = 307.9416 -PotEng = -3949.0513 E_bond = 1.4871 E_angle = 3.4656 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.9338 -E_coul = 15003.3635 E_long = -19658.3014 Press = -417.3395 -Volume = 10984.9811 -SHAKE stats (type/ave/delta) on step 121000 - 3 1.00012 5.83072e-06 - 4 109.47 0.000483232 ----------------- Step 121000 ----- CPU = 350.9520 (sec) ---------------- -TotEng = -3394.8730 KinEng = 671.3578 Temp = 309.3772 -PotEng = -4066.2308 E_bond = 6.6625 E_angle = 3.0837 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.2210 -E_coul = 14766.3283 E_long = -19663.5263 Press = 691.1164 -Volume = 10797.7869 -SHAKE stats (type/ave/delta) on step 122000 - 3 0.999999 8.86904e-06 - 4 109.47 0.000950445 ----------------- Step 122000 ----- CPU = 354.0047 (sec) ---------------- -TotEng = -3322.2776 KinEng = 696.0282 Temp = 320.7459 -PotEng = -4018.3058 E_bond = 0.6129 E_angle = 4.1104 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.9645 -E_coul = 14873.3232 E_long = -19660.3168 Press = 647.5424 -Volume = 10750.0603 -SHAKE stats (type/ave/delta) on step 123000 - 3 1.00003 3.9816e-06 - 4 109.47 0.000457901 ----------------- Step 123000 ----- CPU = 357.0446 (sec) ---------------- -TotEng = -3367.5255 KinEng = 668.9146 Temp = 308.2513 -PotEng = -4036.4401 E_bond = 3.2097 E_angle = 3.4247 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.7759 -E_coul = 14832.8292 E_long = -19661.6797 Press = 1192.2157 -Volume = 10606.5657 -SHAKE stats (type/ave/delta) on step 124000 - 3 0.999916 5.01957e-06 - 4 109.47 0.000410395 ----------------- Step 124000 ----- CPU = 360.0607 (sec) ---------------- -TotEng = -3344.2282 KinEng = 651.6431 Temp = 300.2922 -PotEng = -3995.8713 E_bond = 0.9952 E_angle = 4.9049 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9570 -E_coul = 14935.4349 E_long = -19661.1633 Press = -675.3936 -Volume = 10973.2576 -SHAKE stats (type/ave/delta) on step 125000 - 3 0.999871 1.11664e-05 - 4 109.47 0.000767423 ----------------- Step 125000 ----- CPU = 363.1556 (sec) ---------------- -TotEng = -3399.9429 KinEng = 624.1474 Temp = 287.6216 -PotEng = -4024.0904 E_bond = 3.2131 E_angle = 5.2519 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.5039 -E_coul = 14882.1988 E_long = -19661.2581 Press = -362.3505 -Volume = 10860.2947 -SHAKE stats (type/ave/delta) on step 126000 - 3 1.00008 4.35923e-06 - 4 109.47 0.000435403 ----------------- Step 126000 ----- CPU = 366.1733 (sec) ---------------- -TotEng = -3419.4937 KinEng = 651.6097 Temp = 300.2768 -PotEng = -4071.1034 E_bond = 0.9498 E_angle = 3.0348 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.0406 -E_coul = 14851.4476 E_long = -19660.5763 Press = -318.1974 -Volume = 10639.9537 -SHAKE stats (type/ave/delta) on step 127000 - 3 1.00016 6.10133e-06 - 4 109.47 0.000495013 ----------------- Step 127000 ----- CPU = 368.9568 (sec) ---------------- -TotEng = -3377.0798 KinEng = 654.2036 Temp = 301.4722 -PotEng = -4031.2834 E_bond = 2.7114 E_angle = 4.5803 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.7183 -E_coul = 14824.3052 E_long = -19660.5987 Press = 1213.6665 -Volume = 10897.2392 -SHAKE stats (type/ave/delta) on step 128000 - 3 1.00008 1.00763e-05 - 4 109.47 0.000935974 ----------------- Step 128000 ----- CPU = 371.7455 (sec) ---------------- -TotEng = -3393.2483 KinEng = 636.8501 Temp = 293.4753 -PotEng = -4030.0983 E_bond = 2.5258 E_angle = 3.2037 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.2476 -E_coul = 14870.7497 E_long = -19662.8252 Press = -33.2253 -Volume = 10810.3717 -SHAKE stats (type/ave/delta) on step 129000 - 3 0.999973 4.19415e-06 - 4 109.47 0.000387569 ----------------- Step 129000 ----- CPU = 374.6385 (sec) ---------------- -TotEng = -3383.3370 KinEng = 640.8549 Temp = 295.3208 -PotEng = -4024.1919 E_bond = 1.6124 E_angle = 2.9204 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.3684 -E_coul = 14887.0488 E_long = -19658.1419 Press = -621.6505 -Volume = 10870.4005 -SHAKE stats (type/ave/delta) on step 130000 - 3 1.00007 3.78486e-06 - 4 109.47 0.00036072 ----------------- Step 130000 ----- CPU = 377.4728 (sec) ---------------- -TotEng = -3393.8695 KinEng = 658.2409 Temp = 303.3326 -PotEng = -4052.1104 E_bond = 3.6074 E_angle = 4.9245 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.9998 -E_coul = 14810.6764 E_long = -19660.3185 Press = 848.2091 -Volume = 10817.6785 -SHAKE stats (type/ave/delta) on step 131000 - 3 1 5.26629e-06 - 4 109.47 0.000484598 ----------------- Step 131000 ----- CPU = 380.3035 (sec) ---------------- -TotEng = -3314.3717 KinEng = 672.6307 Temp = 309.9638 -PotEng = -3987.0024 E_bond = 0.8443 E_angle = 4.9260 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.8467 -E_coul = 14955.1629 E_long = -19662.7823 Press = -638.2529 -Volume = 10881.6356 -SHAKE stats (type/ave/delta) on step 132000 - 3 1.00009 4.32837e-06 - 4 109.47 0.000384367 ----------------- Step 132000 ----- CPU = 383.1233 (sec) ---------------- -TotEng = -3387.6614 KinEng = 636.1996 Temp = 293.1755 -PotEng = -4023.8610 E_bond = 4.1645 E_angle = 4.1172 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.6356 -E_coul = 14880.4545 E_long = -19659.2327 Press = -677.9037 -Volume = 10932.7864 -SHAKE stats (type/ave/delta) on step 133000 - 3 1.00024 4.25521e-06 - 4 109.47 0.000406432 ----------------- Step 133000 ----- CPU = 385.9476 (sec) ---------------- -TotEng = -3394.1305 KinEng = 660.1601 Temp = 304.2171 -PotEng = -4054.2906 E_bond = 2.3048 E_angle = 1.9608 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.5905 -E_coul = 14810.6695 E_long = -19661.8162 Press = 592.7893 -Volume = 10922.0717 -SHAKE stats (type/ave/delta) on step 134000 - 3 0.999987 9.6304e-06 - 4 109.47 0.000963537 ----------------- Step 134000 ----- CPU = 388.7510 (sec) ---------------- -TotEng = -3420.5803 KinEng = 660.3900 Temp = 304.3230 -PotEng = -4080.9703 E_bond = 4.1777 E_angle = 4.3306 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.9537 -E_coul = 14788.2137 E_long = -19658.6460 Press = -138.3003 -Volume = 10936.1568 -SHAKE stats (type/ave/delta) on step 135000 - 3 1.00005 5.07398e-06 - 4 109.47 0.000527725 ----------------- Step 135000 ----- CPU = 391.4779 (sec) ---------------- -TotEng = -3336.2423 KinEng = 654.6788 Temp = 301.6912 -PotEng = -3990.9210 E_bond = 3.3463 E_angle = 3.6145 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.4699 -E_coul = 14926.8046 E_long = -19661.1563 Press = -657.0292 -Volume = 11006.4050 -SHAKE stats (type/ave/delta) on step 136000 - 3 1.0001 4.19806e-06 - 4 109.47 0.000451176 ----------------- Step 136000 ----- CPU = 394.2383 (sec) ---------------- -TotEng = -3388.4359 KinEng = 653.3650 Temp = 301.0857 -PotEng = -4041.8009 E_bond = 0.5374 E_angle = 5.3702 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.6845 -E_coul = 14862.8362 E_long = -19658.2292 Press = -492.1541 -Volume = 10937.3455 -SHAKE stats (type/ave/delta) on step 137000 - 3 1.00011 4.31795e-06 - 4 109.47 0.000430235 ----------------- Step 137000 ----- CPU = 397.1449 (sec) ---------------- -TotEng = -3348.2206 KinEng = 679.5174 Temp = 313.1374 -PotEng = -4027.7380 E_bond = 6.1422 E_angle = 4.0115 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.4941 -E_coul = 14863.7881 E_long = -19658.1738 Press = 657.2767 -Volume = 10790.2599 -SHAKE stats (type/ave/delta) on step 138000 - 3 0.999981 1.34491e-05 - 4 109.47 0.000907825 ----------------- Step 138000 ----- CPU = 399.9022 (sec) ---------------- -TotEng = -3454.8721 KinEng = 662.1925 Temp = 305.1537 -PotEng = -4117.0646 E_bond = 1.2838 E_angle = 3.2208 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.8084 -E_coul = 14807.2416 E_long = -19660.6191 Press = -953.5397 -Volume = 10715.3228 -SHAKE stats (type/ave/delta) on step 139000 - 3 0.999987 5.18549e-06 - 4 109.47 0.000427103 ----------------- Step 139000 ----- CPU = 402.7023 (sec) ---------------- -TotEng = -3279.7187 KinEng = 688.0330 Temp = 317.0616 -PotEng = -3967.7518 E_bond = 4.2002 E_angle = 2.3988 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.5908 -E_coul = 14953.9397 E_long = -19657.8813 Press = -703.1154 -Volume = 11017.7035 -SHAKE stats (type/ave/delta) on step 140000 - 3 1.00004 6.58531e-06 - 4 109.47 0.000531145 ----------------- Step 140000 ----- CPU = 405.4403 (sec) ---------------- -TotEng = -3360.0778 KinEng = 701.0110 Temp = 323.0421 -PotEng = -4061.0888 E_bond = 1.7726 E_angle = 3.0473 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1335 -E_coul = 14839.8152 E_long = -19661.8574 Press = 390.3087 -Volume = 10683.2838 -SHAKE stats (type/ave/delta) on step 141000 - 3 1.00009 6.39932e-06 - 4 109.47 0.000502806 ----------------- Step 141000 ----- CPU = 408.2651 (sec) ---------------- -TotEng = -3436.1130 KinEng = 623.2848 Temp = 287.2241 -PotEng = -4059.3978 E_bond = 2.3714 E_angle = 3.1531 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5247 -E_coul = 14832.8854 E_long = -19657.3323 Press = -97.5899 -Volume = 10737.0048 -SHAKE stats (type/ave/delta) on step 142000 - 3 0.999903 4.98918e-06 - 4 109.47 0.000519539 ----------------- Step 142000 ----- CPU = 411.0304 (sec) ---------------- -TotEng = -3391.3939 KinEng = 636.0923 Temp = 293.1261 -PotEng = -4027.4863 E_bond = 2.3803 E_angle = 3.2620 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 830.0699 -E_coul = 14797.1887 E_long = -19660.3871 Press = 1323.5003 -Volume = 10890.0938 -SHAKE stats (type/ave/delta) on step 143000 - 3 1.00007 5.49045e-06 - 4 109.47 0.000586214 ----------------- Step 143000 ----- CPU = 413.7813 (sec) ---------------- -TotEng = -3403.7951 KinEng = 652.1795 Temp = 300.5394 -PotEng = -4055.9746 E_bond = 0.3781 E_angle = 2.0952 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.7529 -E_coul = 14820.8768 E_long = -19661.0777 Press = 514.8894 -Volume = 10843.1666 -SHAKE stats (type/ave/delta) on step 144000 - 3 1.00001 3.89858e-06 - 4 109.47 0.000385432 ----------------- Step 144000 ----- CPU = 416.5255 (sec) ---------------- -TotEng = -3348.7793 KinEng = 610.5846 Temp = 281.3715 -PotEng = -3959.3639 E_bond = 2.7670 E_angle = 3.2757 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.7164 -E_coul = 14934.0335 E_long = -19660.1564 Press = 285.7944 -Volume = 11195.6596 -SHAKE stats (type/ave/delta) on step 145000 - 3 1.00004 1.11143e-05 - 4 109.47 0.000710027 ----------------- Step 145000 ----- CPU = 419.2787 (sec) ---------------- -TotEng = -3366.7825 KinEng = 663.4991 Temp = 305.7558 -PotEng = -4030.2817 E_bond = 0.6107 E_angle = 1.5383 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.3616 -E_coul = 14908.9917 E_long = -19659.7839 Press = -477.8017 -Volume = 10743.5489 -SHAKE stats (type/ave/delta) on step 146000 - 3 0.999967 4.17283e-06 - 4 109.47 0.000349364 ----------------- Step 146000 ----- CPU = 422.0742 (sec) ---------------- -TotEng = -3406.6421 KinEng = 622.3722 Temp = 286.8035 -PotEng = -4029.0142 E_bond = 2.3503 E_angle = 1.4432 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.3459 -E_coul = 14865.1527 E_long = -19661.3064 Press = -81.3410 -Volume = 10700.2869 -SHAKE stats (type/ave/delta) on step 147000 - 3 1.00004 6.23928e-06 - 4 109.47 0.000575402 ----------------- Step 147000 ----- CPU = 424.9273 (sec) ---------------- -TotEng = -3358.9634 KinEng = 650.8788 Temp = 299.9401 -PotEng = -4009.8422 E_bond = 1.1465 E_angle = 2.2949 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.9075 -E_coul = 14899.1306 E_long = -19656.3217 Press = 303.2794 -Volume = 10801.0390 -SHAKE stats (type/ave/delta) on step 148000 - 3 1.00005 3.63649e-06 - 4 109.47 0.000374064 ----------------- Step 148000 ----- CPU = 427.7562 (sec) ---------------- -TotEng = -3331.9661 KinEng = 655.9377 Temp = 302.2713 -PotEng = -3987.9038 E_bond = 1.6138 E_angle = 2.8048 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.7973 -E_coul = 14903.3311 E_long = -19660.4507 Press = 554.2662 -Volume = 10922.9907 -SHAKE stats (type/ave/delta) on step 149000 - 3 1.00013 1.57867e-05 - 4 109.47 0.00156779 ----------------- Step 149000 ----- CPU = 430.6150 (sec) ---------------- -TotEng = -3361.0143 KinEng = 638.6898 Temp = 294.3231 -PotEng = -3999.7041 E_bond = 3.0293 E_angle = 2.1948 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6280 -E_coul = 14919.7514 E_long = -19658.3076 Press = -677.2225 -Volume = 10963.1417 -SHAKE stats (type/ave/delta) on step 150000 - 3 0.999892 9.01807e-06 - 4 109.47 0.00090011 ----------------- Step 150000 ----- CPU = 433.4568 (sec) ---------------- -TotEng = -3337.1051 KinEng = 645.9994 Temp = 297.6915 -PotEng = -3983.1044 E_bond = 0.9927 E_angle = 2.5035 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.9062 -E_coul = 14977.3216 E_long = -19659.8284 Press = -998.9553 -Volume = 10932.4991 -SHAKE stats (type/ave/delta) on step 151000 - 3 1.00001 1.04155e-05 - 4 109.47 0.00116421 ----------------- Step 151000 ----- CPU = 436.2796 (sec) ---------------- -TotEng = -3366.4941 KinEng = 646.8977 Temp = 298.1054 -PotEng = -4013.3917 E_bond = 2.2337 E_angle = 1.9227 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.0372 -E_coul = 14881.9602 E_long = -19658.5456 Press = -82.4569 -Volume = 11278.5738 -SHAKE stats (type/ave/delta) on step 152000 - 3 1.00011 6.73912e-06 - 4 109.47 0.000739635 ----------------- Step 152000 ----- CPU = 439.0695 (sec) ---------------- -TotEng = -3358.8031 KinEng = 632.7065 Temp = 291.5658 -PotEng = -3991.5096 E_bond = 0.8479 E_angle = 3.2514 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.4870 -E_coul = 14913.0980 E_long = -19658.1938 Press = -94.3575 -Volume = 10933.5095 -SHAKE stats (type/ave/delta) on step 153000 - 3 1.00002 9.28389e-06 - 4 109.47 0.00106319 ----------------- Step 153000 ----- CPU = 441.8476 (sec) ---------------- -TotEng = -3322.0891 KinEng = 640.6446 Temp = 295.2239 -PotEng = -3962.7338 E_bond = 2.0090 E_angle = 3.5121 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.2535 -E_coul = 14962.5582 E_long = -19660.0665 Press = -766.5271 -Volume = 11105.0047 -SHAKE stats (type/ave/delta) on step 154000 - 3 1.00007 3.84743e-06 - 4 109.47 0.000390298 ----------------- Step 154000 ----- CPU = 444.6146 (sec) ---------------- -TotEng = -3336.1794 KinEng = 634.7696 Temp = 292.5165 -PotEng = -3970.9490 E_bond = 0.5976 E_angle = 4.0289 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.2244 -E_coul = 14975.9895 E_long = -19658.7893 Press = -630.4442 -Volume = 11010.4875 -SHAKE stats (type/ave/delta) on step 155000 - 3 1.00011 3.74624e-06 - 4 109.47 0.000377915 ----------------- Step 155000 ----- CPU = 447.4201 (sec) ---------------- -TotEng = -3359.3644 KinEng = 636.1437 Temp = 293.1497 -PotEng = -3995.5081 E_bond = 2.5790 E_angle = 3.9699 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.5532 -E_coul = 14929.9243 E_long = -19657.5345 Press = -463.4539 -Volume = 11050.2078 -SHAKE stats (type/ave/delta) on step 156000 - 3 0.999908 4.24867e-06 - 4 109.47 0.000410508 ----------------- Step 156000 ----- CPU = 450.2599 (sec) ---------------- -TotEng = -3374.1982 KinEng = 653.1318 Temp = 300.9783 -PotEng = -4027.3299 E_bond = 1.5008 E_angle = 3.0005 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.0064 -E_coul = 14831.5920 E_long = -19656.4297 Press = 432.4947 -Volume = 10914.5452 -SHAKE stats (type/ave/delta) on step 157000 - 3 1.00005 7.96652e-06 - 4 109.47 0.000583763 ----------------- Step 157000 ----- CPU = 453.1238 (sec) ---------------- -TotEng = -3321.8393 KinEng = 658.4472 Temp = 303.4277 -PotEng = -3980.2866 E_bond = 2.1883 E_angle = 1.7379 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1372 -E_coul = 14942.9870 E_long = -19662.3368 Press = -31.2892 -Volume = 10831.6985 -SHAKE stats (type/ave/delta) on step 158000 - 3 0.999986 8.19616e-06 - 4 109.47 0.00105104 ----------------- Step 158000 ----- CPU = 456.1009 (sec) ---------------- -TotEng = -3332.5639 KinEng = 676.5225 Temp = 311.7572 -PotEng = -4009.0864 E_bond = 3.6872 E_angle = 2.1963 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.3403 -E_coul = 14868.8494 E_long = -19660.1595 Press = 928.0474 -Volume = 10837.1917 -SHAKE stats (type/ave/delta) on step 159000 - 3 1 7.78193e-06 - 4 109.47 0.000577404 ----------------- Step 159000 ----- CPU = 458.9435 (sec) ---------------- -TotEng = -3399.4066 KinEng = 684.7182 Temp = 315.5340 -PotEng = -4084.1247 E_bond = 0.7782 E_angle = 1.7012 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.9302 -E_coul = 14797.0264 E_long = -19658.5607 Press = 409.1778 -Volume = 10550.5124 -SHAKE stats (type/ave/delta) on step 160000 - 3 1.00002 7.13595e-06 - 4 109.47 0.000597131 ----------------- Step 160000 ----- CPU = 461.8091 (sec) ---------------- -TotEng = -3391.3312 KinEng = 657.9380 Temp = 303.1931 -PotEng = -4049.2692 E_bond = 1.9939 E_angle = 2.6185 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.7801 -E_coul = 14895.3845 E_long = -19659.0461 Press = -1162.8433 -Volume = 10737.5778 -SHAKE stats (type/ave/delta) on step 161000 - 3 0.999966 6.83235e-06 - 4 109.47 0.000797535 ----------------- Step 161000 ----- CPU = 464.6462 (sec) ---------------- -TotEng = -3359.8220 KinEng = 653.7544 Temp = 301.2652 -PotEng = -4013.5765 E_bond = 3.1707 E_angle = 1.0356 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.7858 -E_coul = 14843.0129 E_long = -19662.5815 Press = 1387.3917 -Volume = 10736.8011 -SHAKE stats (type/ave/delta) on step 162000 - 3 0.999928 1.16285e-05 - 4 109.47 0.000967873 ----------------- Step 162000 ----- CPU = 467.4649 (sec) ---------------- -TotEng = -3389.1338 KinEng = 629.9143 Temp = 290.2791 -PotEng = -4019.0481 E_bond = 1.8854 E_angle = 1.9918 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.2794 -E_coul = 14934.0600 E_long = -19660.2647 Press = -739.3613 -Volume = 10828.9625 -SHAKE stats (type/ave/delta) on step 163000 - 3 0.99996 1.19117e-05 - 4 109.47 0.00111141 ----------------- Step 163000 ----- CPU = 470.3361 (sec) ---------------- -TotEng = -3359.3468 KinEng = 663.6050 Temp = 305.8046 -PotEng = -4022.9518 E_bond = 1.9972 E_angle = 2.8550 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.9906 -E_coul = 14900.6998 E_long = -19661.4944 Press = -601.9193 -Volume = 10719.6658 -SHAKE stats (type/ave/delta) on step 164000 - 3 1.00011 4.59021e-06 - 4 109.47 0.000433519 ----------------- Step 164000 ----- CPU = 473.1813 (sec) ---------------- -TotEng = -3381.7147 KinEng = 645.1355 Temp = 297.2934 -PotEng = -4026.8502 E_bond = 3.3048 E_angle = 1.8025 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.2452 -E_coul = 14852.9522 E_long = -19662.1549 Press = 447.6106 -Volume = 10735.8703 -SHAKE stats (type/ave/delta) on step 165000 - 3 0.999957 3.88014e-06 - 4 109.47 0.000452611 ----------------- Step 165000 ----- CPU = 476.0140 (sec) ---------------- -TotEng = -3373.3049 KinEng = 648.9734 Temp = 299.0620 -PotEng = -4022.2783 E_bond = 1.4179 E_angle = 5.6884 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.9445 -E_coul = 14870.0243 E_long = -19661.3534 Press = 643.9490 -Volume = 10593.9170 -SHAKE stats (type/ave/delta) on step 166000 - 3 1.00004 3.56161e-06 - 4 109.47 0.000380128 ----------------- Step 166000 ----- CPU = 478.7729 (sec) ---------------- -TotEng = -3371.0816 KinEng = 672.7190 Temp = 310.0045 -PotEng = -4043.8006 E_bond = 3.7853 E_angle = 4.3805 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.1886 -E_coul = 14816.8425 E_long = -19659.9976 Press = 737.3304 -Volume = 10827.9619 -SHAKE stats (type/ave/delta) on step 167000 - 3 0.999984 5.24415e-06 - 4 109.47 0.000473063 ----------------- Step 167000 ----- CPU = 481.5921 (sec) ---------------- -TotEng = -3375.1603 KinEng = 668.0290 Temp = 307.8433 -PotEng = -4043.1893 E_bond = 1.3766 E_angle = 3.3827 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.4178 -E_coul = 14826.1063 E_long = -19659.4728 Press = 333.3098 -Volume = 10901.2392 -SHAKE stats (type/ave/delta) on step 168000 - 3 0.999959 3.78728e-06 - 4 109.47 0.000356255 ----------------- Step 168000 ----- CPU = 484.5041 (sec) ---------------- -TotEng = -3271.8448 KinEng = 675.7699 Temp = 311.4104 -PotEng = -3947.6146 E_bond = 1.6605 E_angle = 3.1445 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.4745 -E_coul = 14990.5283 E_long = -19659.4224 Press = -649.8821 -Volume = 11154.6398 -SHAKE stats (type/ave/delta) on step 169000 - 3 1.00001 5.2443e-06 - 4 109.47 0.000549345 ----------------- Step 169000 ----- CPU = 487.4203 (sec) ---------------- -TotEng = -3406.8287 KinEng = 638.8282 Temp = 294.3868 -PotEng = -4045.6569 E_bond = 3.4758 E_angle = 4.2149 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.8770 -E_coul = 14820.5434 E_long = -19659.7679 Press = 451.0282 -Volume = 10956.1334 -SHAKE stats (type/ave/delta) on step 170000 - 3 0.999994 5.95582e-06 - 4 109.47 0.000485248 ----------------- Step 170000 ----- CPU = 490.2189 (sec) ---------------- -TotEng = -3373.1979 KinEng = 630.5830 Temp = 290.5873 -PotEng = -4003.7809 E_bond = 1.8546 E_angle = 3.1629 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.3109 -E_coul = 14914.6234 E_long = -19660.7327 Press = -295.7007 -Volume = 11033.2100 -SHAKE stats (type/ave/delta) on step 171000 - 3 1.00007 5.74627e-06 - 4 109.47 0.000478217 ----------------- Step 171000 ----- CPU = 493.0045 (sec) ---------------- -TotEng = -3376.6345 KinEng = 666.6413 Temp = 307.2038 -PotEng = -4043.2758 E_bond = 1.7380 E_angle = 2.1979 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.5209 -E_coul = 14801.7417 E_long = -19659.4743 Press = 729.0194 -Volume = 10959.0037 -SHAKE stats (type/ave/delta) on step 172000 - 3 1.00012 1.14642e-05 - 4 109.47 0.000967425 ----------------- Step 172000 ----- CPU = 495.8187 (sec) ---------------- -TotEng = -3374.3357 KinEng = 654.8660 Temp = 301.7774 -PotEng = -4029.2017 E_bond = 1.5036 E_angle = 3.9766 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.5537 -E_coul = 14913.0771 E_long = -19663.3127 Press = -736.8370 -Volume = 10752.8507 -SHAKE stats (type/ave/delta) on step 173000 - 3 1.00001 6.56029e-06 - 4 109.47 0.000635969 ----------------- Step 173000 ----- CPU = 498.7069 (sec) ---------------- -TotEng = -3389.5278 KinEng = 664.3654 Temp = 306.1550 -PotEng = -4053.8932 E_bond = 2.1152 E_angle = 1.3228 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.7913 -E_coul = 14807.5413 E_long = -19662.6639 Press = 699.1520 -Volume = 11008.2501 -SHAKE stats (type/ave/delta) on step 174000 - 3 0.999959 4.46643e-06 - 4 109.47 0.000426321 ----------------- Step 174000 ----- CPU = 501.5370 (sec) ---------------- -TotEng = -3366.6312 KinEng = 660.3895 Temp = 304.3228 -PotEng = -4027.0206 E_bond = 2.2211 E_angle = 3.1274 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.5374 -E_coul = 14893.5765 E_long = -19661.4830 Press = -353.7406 -Volume = 10949.3759 -SHAKE stats (type/ave/delta) on step 175000 - 3 1.00006 6.02188e-06 - 4 109.47 0.000555384 ----------------- Step 175000 ----- CPU = 504.2958 (sec) ---------------- -TotEng = -3340.3695 KinEng = 683.4570 Temp = 314.9528 -PotEng = -4023.8265 E_bond = 1.4370 E_angle = 2.3146 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.4190 -E_coul = 14854.3908 E_long = -19658.3878 Press = 612.1355 -Volume = 10780.8917 -SHAKE stats (type/ave/delta) on step 176000 - 3 1.00006 4.95427e-06 - 4 109.47 0.000460893 ----------------- Step 176000 ----- CPU = 507.0656 (sec) ---------------- -TotEng = -3354.6619 KinEng = 635.6993 Temp = 292.9450 -PotEng = -3990.3611 E_bond = 1.1150 E_angle = 0.9311 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.1701 -E_coul = 14982.9770 E_long = -19658.5543 Press = -1488.9386 -Volume = 11194.3994 -SHAKE stats (type/ave/delta) on step 177000 - 3 0.999975 4.53779e-06 - 4 109.47 0.000474505 ----------------- Step 177000 ----- CPU = 509.8678 (sec) ---------------- -TotEng = -3324.7657 KinEng = 653.0550 Temp = 300.9429 -PotEng = -3977.8207 E_bond = 2.8680 E_angle = 2.8383 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.0111 -E_coul = 14961.1238 E_long = -19660.6619 Press = 160.0724 -Volume = 10733.5672 -SHAKE stats (type/ave/delta) on step 178000 - 3 0.999999 3.62234e-06 - 4 109.47 0.000402116 ----------------- Step 178000 ----- CPU = 512.7514 (sec) ---------------- -TotEng = -3349.6862 KinEng = 665.4461 Temp = 306.6530 -PotEng = -4015.1323 E_bond = 0.4950 E_angle = 3.7576 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.3041 -E_coul = 14913.7766 E_long = -19660.4657 Press = -372.8585 -Volume = 10920.3687 -SHAKE stats (type/ave/delta) on step 179000 - 3 1.00002 1.35324e-05 - 4 109.47 0.000883816 ----------------- Step 179000 ----- CPU = 515.7294 (sec) ---------------- -TotEng = -3378.3721 KinEng = 651.9921 Temp = 300.4531 -PotEng = -4030.3642 E_bond = 1.7310 E_angle = 2.4825 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.4694 -E_coul = 14880.3976 E_long = -19660.4447 Press = -698.4335 -Volume = 11005.2307 -SHAKE stats (type/ave/delta) on step 180000 - 3 0.999934 8.89177e-06 - 4 109.47 0.000787643 ----------------- Step 180000 ----- CPU = 518.5002 (sec) ---------------- -TotEng = -3412.9989 KinEng = 664.8666 Temp = 306.3859 -PotEng = -4077.8655 E_bond = 1.4557 E_angle = 2.8758 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.2293 -E_coul = 14808.4834 E_long = -19657.9096 Press = -385.6632 -Volume = 10902.3421 -SHAKE stats (type/ave/delta) on step 181000 - 3 1 8.42573e-06 - 4 109.47 0.000704698 ----------------- Step 181000 ----- CPU = 521.2881 (sec) ---------------- -TotEng = -3454.8784 KinEng = 641.5335 Temp = 295.6335 -PotEng = -4096.4119 E_bond = 2.5992 E_angle = 0.9559 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.9799 -E_coul = 14754.2511 E_long = -19663.1982 Press = 654.7967 -Volume = 10707.9188 -SHAKE stats (type/ave/delta) on step 182000 - 3 0.999937 5.21064e-06 - 4 109.47 0.000390266 ----------------- Step 182000 ----- CPU = 524.1193 (sec) ---------------- -TotEng = -3413.5590 KinEng = 649.1446 Temp = 299.1409 -PotEng = -4062.7036 E_bond = 0.8528 E_angle = 2.8127 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 839.8613 -E_coul = 14754.5337 E_long = -19660.7642 Press = 1774.6635 -Volume = 10790.2314 -SHAKE stats (type/ave/delta) on step 183000 - 3 1.00004 4.08773e-06 - 4 109.47 0.000396161 ----------------- Step 183000 ----- CPU = 526.9424 (sec) ---------------- -TotEng = -3304.6105 KinEng = 683.9061 Temp = 315.1598 -PotEng = -3988.5165 E_bond = 0.9482 E_angle = 3.3145 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.3227 -E_coul = 14988.6922 E_long = -19660.7941 Press = -1212.2021 -Volume = 10804.6394 -SHAKE stats (type/ave/delta) on step 184000 - 3 0.99997 1.29036e-05 - 4 109.47 0.00115095 ----------------- Step 184000 ----- CPU = 529.6874 (sec) ---------------- -TotEng = -3389.5555 KinEng = 631.2384 Temp = 290.8893 -PotEng = -4020.7939 E_bond = 1.7207 E_angle = 3.2433 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.3829 -E_coul = 14935.9283 E_long = -19661.0691 Press = -866.5732 -Volume = 10673.8657 -SHAKE stats (type/ave/delta) on step 185000 - 3 1.00011 4.89012e-06 - 4 109.47 0.000389315 ----------------- Step 185000 ----- CPU = 532.4280 (sec) ---------------- -TotEng = -3374.7782 KinEng = 654.4280 Temp = 301.5756 -PotEng = -4029.2062 E_bond = 2.2437 E_angle = 2.3011 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.3400 -E_coul = 14857.0355 E_long = -19661.1265 Press = 515.8396 -Volume = 10808.5356 -SHAKE stats (type/ave/delta) on step 186000 - 3 1.00004 4.12924e-06 - 4 109.47 0.000386083 ----------------- Step 186000 ----- CPU = 535.1571 (sec) ---------------- -TotEng = -3413.3386 KinEng = 630.1263 Temp = 290.3768 -PotEng = -4043.4649 E_bond = 0.6828 E_angle = 2.6800 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.3733 -E_coul = 14840.1945 E_long = -19659.3956 Press = 92.6842 -Volume = 10920.2777 -SHAKE stats (type/ave/delta) on step 187000 - 3 1.00005 8.75526e-06 - 4 109.47 0.000555188 ----------------- Step 187000 ----- CPU = 537.8751 (sec) ---------------- -TotEng = -3345.2810 KinEng = 643.1992 Temp = 296.4011 -PotEng = -3988.4802 E_bond = 1.2720 E_angle = 5.0280 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6983 -E_coul = 14936.3759 E_long = -19661.8543 Press = -660.8484 -Volume = 11086.8345 -SHAKE stats (type/ave/delta) on step 188000 - 3 0.999898 5.16044e-06 - 4 109.47 0.000556949 ----------------- Step 188000 ----- CPU = 540.6614 (sec) ---------------- -TotEng = -3364.7365 KinEng = 643.9434 Temp = 296.7441 -PotEng = -4008.6799 E_bond = 1.9051 E_angle = 2.6403 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.9789 -E_coul = 14906.0342 E_long = -19661.2384 Press = 209.7273 -Volume = 10775.9316 -SHAKE stats (type/ave/delta) on step 189000 - 3 0.999959 4.09299e-06 - 4 109.47 0.000375729 ----------------- Step 189000 ----- CPU = 543.3715 (sec) ---------------- -TotEng = -3389.8769 KinEng = 658.2249 Temp = 303.3253 -PotEng = -4048.1019 E_bond = 0.8845 E_angle = 3.8065 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.5694 -E_coul = 14834.7453 E_long = -19659.1076 Press = -419.5110 -Volume = 11268.2437 -SHAKE stats (type/ave/delta) on step 190000 - 3 1.00006 1.11228e-05 - 4 109.47 0.000871196 ----------------- Step 190000 ----- CPU = 546.2414 (sec) ---------------- -TotEng = -3344.0295 KinEng = 683.6271 Temp = 315.0312 -PotEng = -4027.6565 E_bond = 3.5981 E_angle = 2.8716 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7883 -E_coul = 14868.0937 E_long = -19660.0082 Press = -298.2063 -Volume = 11005.2609 -SHAKE stats (type/ave/delta) on step 191000 - 3 1.00009 7.38632e-06 - 4 109.47 0.000571751 ----------------- Step 191000 ----- CPU = 548.9945 (sec) ---------------- -TotEng = -3342.6671 KinEng = 656.2429 Temp = 302.4120 -PotEng = -3998.9100 E_bond = 2.1045 E_angle = 2.4439 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.5152 -E_coul = 14899.6056 E_long = -19659.5793 Press = 110.6726 -Volume = 11112.5101 -SHAKE stats (type/ave/delta) on step 192000 - 3 0.999932 9.7463e-06 - 4 109.47 0.00129009 ----------------- Step 192000 ----- CPU = 551.7823 (sec) ---------------- -TotEng = -3401.9701 KinEng = 629.2023 Temp = 289.9510 -PotEng = -4031.1724 E_bond = 2.2957 E_angle = 6.5245 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 823.4198 -E_coul = 14797.0040 E_long = -19660.4164 Press = 1314.6875 -Volume = 10857.3591 -SHAKE stats (type/ave/delta) on step 193000 - 3 1.00001 5.10895e-06 - 4 109.47 0.000442237 ----------------- Step 193000 ----- CPU = 554.5179 (sec) ---------------- -TotEng = -3368.2737 KinEng = 647.0186 Temp = 298.1612 -PotEng = -4015.2923 E_bond = 1.8328 E_angle = 4.2528 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.5810 -E_coul = 14946.4557 E_long = -19660.4146 Press = -1493.5148 -Volume = 10924.6318 -SHAKE stats (type/ave/delta) on step 194000 - 3 1.00007 4.29237e-06 - 4 109.47 0.000390515 ----------------- Step 194000 ----- CPU = 557.2795 (sec) ---------------- -TotEng = -3318.5638 KinEng = 691.7256 Temp = 318.7632 -PotEng = -4010.2894 E_bond = 2.4981 E_angle = 2.2289 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.5140 -E_coul = 14915.8431 E_long = -19661.3734 Press = -650.0844 -Volume = 11128.2519 -SHAKE stats (type/ave/delta) on step 195000 - 3 1.00012 5.30332e-06 - 4 109.47 0.000531929 ----------------- Step 195000 ----- CPU = 560.0275 (sec) ---------------- -TotEng = -3370.5476 KinEng = 651.6238 Temp = 300.2833 -PotEng = -4022.1713 E_bond = 2.5760 E_angle = 3.9513 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.5104 -E_coul = 14858.1040 E_long = -19663.3130 Press = 300.0592 -Volume = 11186.3180 -SHAKE stats (type/ave/delta) on step 196000 - 3 1.00006 5.18303e-06 - 4 109.47 0.000550277 ----------------- Step 196000 ----- CPU = 562.7674 (sec) ---------------- -TotEng = -3346.9759 KinEng = 621.2250 Temp = 286.2749 -PotEng = -3968.2009 E_bond = 0.7588 E_angle = 3.7651 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.9793 -E_coul = 14979.0578 E_long = -19657.7619 Press = -767.6229 -Volume = 11041.5878 -SHAKE stats (type/ave/delta) on step 197000 - 3 0.999946 9.41423e-06 - 4 109.47 0.000711487 ----------------- Step 197000 ----- CPU = 565.5046 (sec) ---------------- -TotEng = -3284.9453 KinEng = 696.3865 Temp = 320.9111 -PotEng = -3981.3318 E_bond = 2.7536 E_angle = 1.9522 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.7002 -E_coul = 14975.5163 E_long = -19658.2541 Press = -717.4402 -Volume = 10724.5144 -SHAKE stats (type/ave/delta) on step 198000 - 3 0.99991 1.40245e-05 - 4 109.47 0.00206325 ----------------- Step 198000 ----- CPU = 568.3125 (sec) ---------------- -TotEng = -3331.5290 KinEng = 669.5490 Temp = 308.5437 -PotEng = -4001.0780 E_bond = 1.4047 E_angle = 1.9224 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.5541 -E_coul = 14956.0578 E_long = -19661.0171 Press = -656.1728 -Volume = 10904.2509 -SHAKE stats (type/ave/delta) on step 199000 - 3 0.99993 8.35649e-06 - 4 109.47 0.00060275 ----------------- Step 199000 ----- CPU = 571.0758 (sec) ---------------- -TotEng = -3358.5069 KinEng = 658.0946 Temp = 303.2653 -PotEng = -4016.6015 E_bond = 3.3520 E_angle = 1.4479 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 828.8928 -E_coul = 14809.0938 E_long = -19659.3880 Press = 2005.6369 -Volume = 10672.0837 -SHAKE stats (type/ave/delta) on step 200000 - 3 0.999889 8.27986e-06 - 4 109.47 0.000683139 ----------------- Step 200000 ----- CPU = 573.8493 (sec) ---------------- -TotEng = -3388.6912 KinEng = 656.3001 Temp = 302.4383 -PotEng = -4044.9912 E_bond = 1.8588 E_angle = 1.0911 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.3618 -E_coul = 14842.5492 E_long = -19661.8521 Press = -157.1481 -Volume = 11167.1974 -Loop time of 573.849 on 8 procs for 200000 steps with 1089 atoms + estimated absolute RMS force accuracy = 0.0020328676 + estimated relative force accuracy = 6.1219205e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 5415 1152 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/coul/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +SHAKE stats (type/ave/delta/count) on step 0 + 3 2.00000 1.80042e-05 1080 + 4 328.410 0.00132295 360 +Per MPI rank memory allocation (min/avg/max) = 16.58 | 16.58 | 16.58 Mbytes +Step CPU TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Volume Density + 0 0 780.01261 972.9364 -192.9238 -201.60296 22007.591 -21999.1 448.35165 1616.5365 19438.038 0.56189244 + 1000 3.3748651 -3238.2101 662.30998 -3900.5201 737.82545 17679.32 -22318.527 305.20779 -6.1174519 11694.312 0.93396578 + 2000 6.3765166 -3304.0117 702.69843 -4006.7101 759.97505 17558.646 -22326.002 323.81973 263.09143 10954.372 0.99705279 + 3000 9.5515233 -3374.3105 645.61122 -4019.9217 794.90163 17506.156 -22322.4 297.51262 594.37679 11019.107 0.9911953 + 4000 12.958468 -3307.504 654.07095 -3961.575 746.46522 17612.789 -22323.459 301.41106 110.01443 11087.214 0.98510653 + 5000 16.813279 -3434.1524 650.2412 -4084.3936 766.73215 17473.668 -22328.042 299.64622 -1.7739979 10732.507 1.0176641 + 6000 21.010615 -3439.4762 640.45979 -4079.9359 767.52405 17477.339 -22325.67 295.13872 -154.02577 10730.068 1.0178954 + 7000 25.134978 -3388.8767 667.10821 -4055.9849 772.91969 17493.63 -22328.04 307.41893 341.4326 10687.358 1.0219632 + 8000 29.241824 -3334.37 658.31793 -3992.6879 709.12852 17619.664 -22324.781 303.36816 -434.38827 10879.048 1.0039561 + 9000 33.364405 -3304.4335 678.70996 -3983.1434 735.09959 17601.804 -22321.575 312.76529 -336.74336 11005.452 0.99242513 +SHAKE stats (type/ave/delta/count) on step 10000 + 3 1.99998 3.56761e-06 1080 + 4 328.410 0.000352385 360 + 10000 37.461728 -3383.5611 641.53744 -4025.0985 716.5926 17581.337 -22326.478 295.63532 -782.08747 10862.615 1.0054749 + 11000 41.513091 -3424.1746 642.91395 -4067.0886 782.36209 17478.651 -22330.169 296.26965 350.91193 10726.93 1.0181931 + 12000 45.47721 -3425.9696 642.46904 -4068.4387 797.17786 17458.658 -22326.536 296.06463 552.98799 10814.186 1.0099777 + 13000 49.035638 -3348.7011 637.57839 -3986.2794 644.56168 17692.915 -22325.724 293.8109 -1936.3808 11072.183 0.98644381 + 14000 53.060766 -3315.5888 646.19172 -3961.7806 725.82424 17637.109 -22326.812 297.78013 -226.61351 10817.842 1.0096364 + 15000 57.362533 -3336.2662 673.24044 -4009.5066 773.06522 17543.101 -22328.568 310.2448 444.81472 10869.684 1.004821 + 16000 61.146961 -3316.9386 675.80128 -3992.7399 779.98631 17546.844 -22323.883 311.4249 1018.2382 10811.628 1.0102167 + 17000 63.859432 -3353.077 668.7257 -4021.8027 738.465 17566.455 -22329.111 308.16431 -113.47555 10910.326 1.001078 + 18000 67.801168 -3415.5681 651.27071 -4066.8388 789.03425 17468.76 -22327.044 300.12064 430.7433 10685.11 1.0221782 + 19000 71.324 -3378.5007 650.90222 -4029.4029 840.23525 17453.446 -22324.497 299.95083 1692.7012 10720.345 1.0188186 +SHAKE stats (type/ave/delta/count) on step 20000 + 3 2.00002 5.70003e-06 1080 + 4 328.410 0.000653381 360 + 20000 73.938984 -3359.2107 688.23756 -4047.4483 743.45106 17532.631 -22326.125 317.15582 -141.38396 10929.69 0.99930437 + 21000 77.967393 -3408.9183 666.14016 -4075.0585 828.24037 17421.652 -22326.71 306.97283 1230.0805 10763.923 1.0146939 + 22000 81.145923 -3414.9048 635.17582 -4050.0806 770.07947 17505.332 -22327.462 292.70374 -45.793127 10997.983 0.99309911 + 23000 85.42702 -3346.7918 652.79995 -3999.5918 743.22428 17577.075 -22321.208 300.82535 -378.80955 11160.48 0.97863955 + 24000 89.437582 -3426.034 619.67131 -4045.7053 748.18153 17531.04 -22327.12 285.55891 -600.65298 11128.807 0.98142474 + 25000 93.15213 -3372.6532 660.66379 -4033.317 767.13954 17526.142 -22327.746 304.44919 571.54195 10637.49 1.0267542 + 26000 96.270675 -3318.5849 681.64914 -4000.234 708.36696 17613.811 -22324.644 314.11973 -1187.9068 11132.007 0.98114263 + 27000 100.49684 -3400.1088 627.22946 -4027.3383 779.5918 17518.335 -22327.02 289.04188 278.45582 10923.017 0.99991486 + 28000 104.76967 -3310.6052 667.27033 -3977.8755 709.47794 17634.653 -22324.081 307.49364 41.070834 10634.506 1.0270422 + 29000 109.15286 -3314.9985 661.79639 -3976.7949 697.25309 17649.843 -22325.811 304.97112 -456.2515 10713.303 1.0194883 +SHAKE stats (type/ave/delta/count) on step 30000 + 3 2.00009 6.44373e-06 1080 + 4 328.410 0.000530450 360 + 30000 113.52961 -3376.8956 643.78209 -4020.6777 766.44737 17535.455 -22325.354 296.66971 -309.11752 11173.895 0.97746457 + 31000 117.8463 -3324.2198 664.76268 -3988.9825 767.89705 17562.477 -22321.816 306.33805 359.4652 11005.535 0.99241764 + 32000 122.0696 -3336.573 651.73273 -3988.3058 769.4278 17564.976 -22325.328 300.33355 763.51689 10907.178 1.0013669 + 33000 126.31106 -3437.4836 623.27014 -4060.7538 798.93422 17464.296 -22325.613 287.21733 496.60721 11032.621 0.98998118 + 34000 130.53901 -3350.8158 654.34061 -4005.1564 739.8574 17579.667 -22327.983 301.53532 -125.01845 10834.847 1.0080518 + 35000 134.7759 -3406.9659 614.40412 -4021.37 765.22145 17534.982 -22325.005 283.13166 -30.941657 10893.685 1.0026072 + 36000 139.03564 -3286.4339 663.47121 -3949.9051 777.51832 17595.992 -22325.139 305.74291 931.75589 11008.393 0.99215993 + 37000 143.28801 -3346.088 679.32354 -4025.4115 757.07491 17538.464 -22324.82 313.04803 42.674295 10905.669 1.0015054 + 38000 147.46999 -3314.6663 655.68982 -3970.3561 731.9532 17620.281 -22325.62 302.15707 -373.73242 10983.297 0.99442695 + 39000 151.68189 -3318.3888 645.17019 -3963.5589 766.52306 17590.04 -22323.757 297.30938 563.2502 10977.283 0.99497181 +SHAKE stats (type/ave/delta/count) on step 40000 + 3 1.99996 3.62102e-06 1080 + 4 328.410 0.000363210 360 + 40000 155.50767 -3375.9751 656.81075 -4032.7858 711.05526 17578.335 -22325.646 302.67362 -1109.7927 11082.39 0.9855353 + 41000 159.58494 -3380.1707 634.4329 -4014.6036 689.05915 17624.008 -22330.44 292.36139 -1419.0977 10981.512 0.9945886 + 42000 163.845 -3344.9777 672.24266 -4017.2204 781.88986 17524.129 -22327.583 309.785 653.18728 10697.875 1.0209586 + 43000 168.0498 -3386.2119 629.5807 -4015.7926 713.96606 17591.362 -22325.613 290.12538 -1225.9946 11139.129 0.98051531 + 44000 172.25325 -3403.0467 646.26288 -4049.3095 762.19282 17508.654 -22324.276 297.81292 -630.92901 11077.902 0.98593463 + 45000 176.44895 -3352.172 639.20257 -3991.3745 771.24515 17557.676 -22323.626 294.55936 82.000581 11115.918 0.98256272 + 46000 180.58733 -3410.0451 650.49139 -4060.5365 767.08986 17497.061 -22328.006 299.76151 61.38878 10899.195 1.0021003 + 47000 184.80002 -3412.5807 641.25659 -4053.8373 729.75303 17538.526 -22326.061 295.5059 -683.41025 10779.165 1.0132591 + 48000 189.04841 -3349.6391 646.98693 -3996.626 768.54065 17555.345 -22323.644 298.14658 146.73604 10989.277 0.99388582 + 49000 193.21165 -3375.7572 640.30065 -4016.0579 763.51182 17543.579 -22327.459 295.06538 203.28754 10862.861 1.0054522 +SHAKE stats (type/ave/delta/count) on step 50000 + 3 1.99973 6.79540e-06 1080 + 4 328.410 0.000513632 360 + 50000 197.38016 -3303.6544 670.27206 -3973.9264 744.94096 17597.229 -22323.516 308.8769 188.89875 11136.529 0.98074421 + 51000 201.49483 -3363.2585 649.53584 -4012.7944 791.9236 17518.445 -22326.531 299.32117 366.47573 11079.629 0.98578093 + 52000 205.65938 -3350.6411 639.33946 -3989.9805 821.98346 17506.457 -22324.663 294.62245 1172.9055 10952.087 0.99726076 + 53000 208.61255 -3359.5954 649.0501 -4008.6455 740.34417 17573.83 -22327.786 299.09733 -139.98759 10999.322 0.9929782 + 54000 211.22055 -3345.2439 656.5326 -4001.7765 774.59155 17546.602 -22327.643 302.54544 884.90275 10817.24 1.0096925 + 55000 215.29784 -3345.5557 647.88436 -3993.4401 804.92832 17519.967 -22321.674 298.56013 1244.0601 10900.081 1.0020189 + 56000 219.38463 -3345.7385 649.78633 -3995.5248 717.96856 17606.198 -22325.881 299.43661 -462.96416 10751.113 1.0159029 + 57000 223.46966 -3373.2494 654.02773 -4027.2771 779.64657 17514.446 -22324.79 301.39114 729.45613 10631.082 1.027373 + 58000 227.2335 -3361.3272 646.85897 -4008.1861 713.98203 17596.808 -22324.476 298.08761 -1111.6524 11107.982 0.98326469 + 59000 229.81165 -3343.8911 661.10712 -4004.9982 736.55332 17578.403 -22323.113 304.65349 -405.71238 10935.961 0.99873136 +SHAKE stats (type/ave/delta/count) on step 60000 + 3 2.00015 4.01750e-06 1080 + 4 328.410 0.000411877 360 + 60000 233.74157 -3365.2249 647.20777 -4012.4327 745.08027 17565.763 -22326.839 298.24835 -169.46838 10839.119 1.0076545 + 61000 237.85884 -3357.0879 639.47249 -3996.5604 761.22767 17564.938 -22327.218 294.68375 597.99272 10735.85 1.0173472 + 62000 241.94557 -3413.8474 670.98457 -4084.832 725.33503 17516.306 -22328.634 309.20524 -787.40023 10849.12 1.0067256 + 63000 246.00246 -3378.1956 677.39911 -4055.5947 772.5968 17492.947 -22323.307 312.16121 -95.92358 11020.071 0.99110858 + 64000 250.07547 -3423.8046 634.96814 -4058.7728 818.11973 17442.741 -22322.437 292.60804 1574.2993 10650.839 1.0254672 + 65000 254.17797 -3352.0484 659.06689 -4011.1152 766.86168 17536.262 -22320.639 303.7133 24.600212 11034.761 0.98978913 + 66000 257.75604 -3371.6576 636.20269 -4007.8603 714.29714 17596.194 -22323.812 293.17695 -607.4112 10892.438 1.002722 + 67000 260.42981 -3368.2086 632.29032 -4000.4989 739.82203 17580.621 -22325.151 291.37404 -43.913796 10854.143 1.0062597 + 68000 264.51545 -3390.776 648.1381 -4038.9141 756.64939 17524.624 -22326.386 298.67706 -40.541462 10784.262 1.0127802 + 69000 268.66351 -3325.1559 660.23751 -3985.3934 717.36445 17615.538 -22322.938 304.25275 -647.90019 10962.86 0.9962808 +SHAKE stats (type/ave/delta/count) on step 70000 + 3 1.99998 4.86195e-06 1080 + 4 328.410 0.000435116 360 + 70000 272.6284 -3347.7257 673.25118 -4020.9768 714.44352 17588.8 -22326.774 310.24975 -133.73312 10487.777 1.041411 + 71000 276.84147 -3329.5281 658.60855 -3988.1366 724.6079 17605.461 -22322.65 303.50209 155.40578 10718.012 1.0190404 + 72000 280.969 -3417.1024 643.32587 -4060.4283 754.36305 17505.383 -22322.973 296.45948 -264.75708 10880.676 1.0038059 + 73000 285.1866 -3285.3607 658.12473 -3943.4854 739.09254 17640.758 -22326.573 303.27913 569.6224 10770.717 1.0140538 + 74000 289.40271 -3351.6864 673.47448 -4025.1609 743.20067 17557.329 -22329.215 310.35266 -332.16929 10934.072 0.99890388 + 75000 293.60014 -3307.2817 688.77432 -3996.056 733.60808 17593.527 -22326.531 317.40317 -40.026207 10875.625 1.0042721 + 76000 297.69007 -3348.8462 654.35229 -4003.1985 721.00401 17602.437 -22328.719 301.54071 -925.12422 11127.662 0.98152574 + 77000 301.8396 -3411.5855 633.00169 -4044.5872 781.90593 17497.609 -22328.408 291.70185 453.85343 10879.986 1.0038696 + 78000 306.02273 -3340.9671 633.71175 -3974.6789 777.55608 17566.748 -22322.717 292.02907 623.85097 10971.102 0.99553234 + 79000 309.52232 -3362.9947 663.88896 -4026.8837 737.91772 17556.474 -22324.889 305.93543 -636.90047 11032.455 0.98999604 +SHAKE stats (type/ave/delta/count) on step 80000 + 3 1.99989 5.22208e-06 1080 + 4 328.410 0.000398815 360 + 80000 313.60261 -3402.5659 636.52588 -4039.0918 755.39665 17524.99 -22325.564 293.32588 -159.53409 10893.997 1.0025785 + 81000 317.50424 -3424.5741 631.67886 -4056.253 757.58918 17510.774 -22327.782 291.09226 -199.24648 10820.511 1.0093873 + 82000 321.76717 -3355.3524 658.2662 -4013.6186 751.50402 17556.428 -22325.91 303.34433 -0.77497049 10784.231 1.0127831 + 83000 326.02615 -3361.5219 664.69479 -4026.2166 742.24674 17554.012 -22325.62 306.30677 -323.75272 10919.716 1.0002172 + 84000 330.1963 -3428.7816 649.58711 -4078.3687 817.50372 17429.896 -22329.017 299.3448 1478.712 10659.455 1.0246384 + 85000 334.35244 -3342.4219 657.50074 -3999.9226 788.51834 17529.625 -22322.385 302.99158 658.43758 10838.843 1.0076801 + 86000 338.46346 -3373.0934 655.42969 -4028.5231 791.53121 17502.754 -22326.347 302.03719 527.25162 10827.817 1.0087062 + 87000 342.66722 -3335.6934 640.61131 -3976.3047 740.07716 17604.563 -22325.114 295.20854 66.754647 10985.649 0.9942141 + 88000 346.65575 -3395.1675 611.84697 -4007.0145 780.56084 17536.343 -22326.828 281.95327 1096.2518 10720.148 1.0188373 + 89000 350.78003 -3356.3678 688.73872 -4045.1065 778.103 17500.798 -22326.762 317.38677 460.05316 10849.575 1.0066834 +SHAKE stats (type/ave/delta/count) on step 90000 + 3 2.00007 5.26898e-06 1080 + 4 328.410 0.000442782 360 + 90000 354.98424 -3360.9697 631.50021 -3992.4699 717.36244 17610.705 -22324.679 291.00994 -819.14471 10972.613 0.99539521 + 91000 359.15648 -3342.9803 655.92991 -3998.9102 716.78989 17603.373 -22322.692 302.26771 -617.48808 10885.025 1.0034048 + 92000 363.37591 -3355.4771 652.16755 -4007.6447 768.69829 17543.942 -22327.314 300.53392 541.45877 10855.044 1.0061762 + 93000 367.59446 -3402.1666 651.17316 -4053.3398 776.87804 17489.342 -22322.391 300.07569 315.57662 10825.575 1.0089151 + 94000 371.79189 -3392.6258 649.1457 -4041.7715 702.68002 17577.07 -22325.497 299.14139 -1376.5925 10992.931 0.99355549 + 95000 376.01452 -3325.3942 661.77352 -3987.1678 761.73214 17573.141 -22326.783 304.96058 313.76841 11110.787 0.98301646 + 96000 380.17379 -3376.7248 637.70431 -4014.4291 792.43196 17508.063 -22322.647 293.86893 797.62651 10929.536 0.99931847 + 97000 384.43302 -3398.0873 650.07195 -4048.1593 766.21749 17505.954 -22323.999 299.56822 -236.60991 10921.752 1.0000307 + 98000 388.65307 -3377.6434 639.2278 -4016.8712 789.96174 17515.993 -22326.533 294.57099 662.69518 10975.831 0.99510339 + 99000 392.79858 -3329.6596 654.01585 -3983.6754 771.00901 17566.478 -22326.493 301.38566 650.67678 10971.188 0.99552457 +SHAKE stats (type/ave/delta/count) on step 100000 + 3 2.00001 8.87909e-06 1080 + 4 328.410 0.000781204 360 + 100000 396.87018 -3362.7898 666.59816 -4029.388 792.93003 17499.153 -22325.479 307.18388 190.24433 11215.228 0.97386224 + 101000 401.01336 -3301.8936 666.551 -3968.4446 768.5841 17576.828 -22317.756 307.16216 379.48801 11007.18 0.9922693 + 102000 405.24265 -3428.0244 616.35311 -4044.3775 704.57337 17577.17 -22329.081 284.0298 -740.11634 10664.262 1.0241765 + 103000 409.514 -3351.963 639.2625 -3991.2255 730.80511 17603.645 -22328.688 294.58698 66.200708 10831.864 1.0083294 + 104000 413.70123 -3366.909 635.36457 -4002.2736 745.69199 17573.687 -22324.324 292.79072 -375.96798 10884.382 1.0034641 + 105000 417.89777 -3351.9512 669.16919 -4021.1204 783.18008 17517.69 -22325.634 308.36868 890.67809 10791.463 1.0121044 + 106000 422.01728 -3391.1711 667.21502 -4058.3862 844.57323 17419.106 -22327.119 307.46815 1550.3326 10846.682 1.0069518 + 107000 426.21634 -3396.9637 649.08087 -4046.0446 795.86733 17485.275 -22330.383 299.11151 43.266712 11229.745 0.9726033 + 108000 430.35804 -3330.1956 675.89071 -4006.0863 743.52898 17572.722 -22326.994 311.46611 -266.27069 10984.054 0.99435842 + 109000 434.67404 -3370.8545 632.02448 -4002.8789 706.69365 17609.085 -22323.835 291.25153 -571.00819 10780.257 1.0131564 +SHAKE stats (type/ave/delta/count) on step 110000 + 3 2.00020 3.39394e-06 1080 + 4 328.410 0.000378033 360 + 110000 438.9789 -3364.8693 684.56941 -4049.4387 729.05334 17542.987 -22326.204 315.46546 -511.85199 10844.625 1.0071428 + 111000 443.11883 -3303.0098 661.67849 -3964.6882 783.41491 17574.073 -22325.951 304.91679 912.59344 11005.043 0.99246203 + 112000 447.299 -3397.1712 625.95564 -4023.1269 798.77345 17499.046 -22324.76 288.45487 1237.9103 10482.315 1.0419536 + 113000 451.50421 -3401.3166 640.46542 -4041.782 796.9029 17480.453 -22327.414 295.14132 799.35719 10767.173 1.0143876 + 114000 455.71562 -3356.3323 681.7569 -4038.0892 733.84878 17546.873 -22324.192 314.16938 -135.69124 10825.727 1.008901 + 115000 459.90575 -3393.497 662.77855 -4056.2755 733.5709 17537.091 -22329.58 305.42372 -953.85671 11005.305 0.99243835 + 116000 464.06228 -3339.0304 663.94386 -4002.9743 760.61337 17554.362 -22323.422 305.96072 274.42127 10840.149 1.0075588 + 117000 468.2463 -3395.6186 614.72903 -4010.3477 713.44309 17600.544 -22329.746 283.28139 -961.13464 10988.374 0.99396751 + 118000 472.39365 -3311.7105 684.97201 -3996.6825 757.39567 17562.98 -22323.406 315.65098 421.85398 10755.297 1.0155077 + 119000 476.59066 -3341.8384 654.9491 -3996.7875 719.99433 17601.71 -22323.875 301.81573 -731.44358 10856.487 1.0060425 +SHAKE stats (type/ave/delta/count) on step 120000 + 3 2.00010 7.08841e-06 1080 + 4 328.410 0.000627344 360 + 120000 480.81547 -3454.7382 613.06408 -4067.8023 740.41944 17511.311 -22327.529 282.51414 -293.482 10775.183 1.0136335 + 121000 485.03592 -3381.9432 661.63611 -4043.5793 751.82679 17522.857 -22325.93 304.89726 -157.27013 10818.064 1.0096157 + 122000 489.2364 -3403.1427 624.92276 -4028.0655 718.75041 17575.534 -22328.391 287.9789 -1354.1252 11106.223 0.98342041 + 123000 493.3753 -3343.4044 631.56021 -3974.9646 697.30995 17645.38 -22323.113 291.03759 -1021.1039 10970.217 0.99561269 + 124000 497.53199 -3402.0888 680.65079 -4082.7396 722.02149 17515.464 -22326.81 313.65966 -1293.2562 11022.171 0.99091973 + 125000 501.68222 -3363.6036 657.519 -4021.1226 780.18142 17521.282 -22328.243 303 333.58394 10899.496 1.0020727 + 126000 505.87127 -3402.2804 657.95634 -4060.2368 793.66598 17470.327 -22326.453 303.20153 677.0033 10715.419 1.0192869 + 127000 510.05642 -3338.0835 666.80874 -4004.8922 768.36106 17550.27 -22326.293 307.28093 784.8112 10750.929 1.0159203 + 128000 514.22209 -3347.6512 644.30381 -3991.955 762.79429 17566.558 -22325.375 296.91013 124.79043 11020.415 0.99107765 + 129000 518.40551 -3373.6665 636.57861 -4010.2451 805.49555 17505.339 -22324.928 293.35018 1394.1225 10774.482 1.0136994 +SHAKE stats (type/ave/delta/count) on step 130000 + 3 1.99975 8.17953e-06 1080 + 4 328.410 0.000958518 360 + 130000 522.60086 -3345.6537 685.36612 -4031.0198 784.03432 17506.967 -22328.717 315.8326 551.91394 10717.487 1.0190903 + 131000 526.86849 -3374.2324 654.81106 -4029.0434 761.97146 17528.891 -22325.865 301.75212 -365.82305 11093.212 0.98457386 + 132000 531.05309 -3401.9282 631.06672 -4032.9949 817.00645 17473.007 -22328.086 290.81017 1289.9369 10883.581 1.0035379 + 133000 535.22577 -3371.9634 658.94757 -4030.9109 765.7649 17517.35 -22321.694 303.65832 251.94758 10941.211 0.99825206 + 134000 539.44501 -3397.0414 666.45167 -4063.4931 728.61842 17524.564 -22319.456 307.11638 -1093.4461 11038.597 0.98944516 + 135000 543.67779 -3340.2801 652.49904 -3992.7792 710.92555 17618.336 -22327.094 300.68668 -415.52005 10925.737 0.99966595 + 136000 547.81558 -3331.2961 646.64406 -3977.9401 724.53986 17615.451 -22324.876 297.98857 -582.1437 11117.002 0.98246689 + 137000 551.92004 -3434.0951 620.87442 -4054.9695 792.55922 17472.888 -22327.416 286.11333 265.18013 10932.631 0.99903556 + 138000 555.84028 -3432.1634 648.24579 -4080.4092 788.40592 17449.383 -22324.256 298.72669 431.5734 10704.115 1.0203633 + 139000 560.04179 -3366.0975 640.6339 -4006.7314 744.10205 17567.771 -22324.821 295.21895 -227.99294 10838.571 1.0077054 +SHAKE stats (type/ave/delta/count) on step 140000 + 3 2.00015 6.69088e-06 1080 + 4 328.410 0.000545265 360 + 140000 564.2506 -3393.0639 630.5551 -4023.619 777.07188 17522.31 -22326.009 290.57441 940.75938 10628.578 1.027615 + 141000 568.52944 -3379.137 664.19302 -4043.33 780.98777 17499.237 -22327.489 306.07554 545.60327 10799.761 1.0113267 + 142000 571.89759 -3373.5379 679.22698 -4052.7648 691.70147 17577.484 -22326.919 313.00354 -1659.1195 10794.345 1.0118342 + 143000 575.19818 -3361.3448 672.25123 -4033.596 713.35142 17572.783 -22325.795 309.78895 -824.10683 10807.43 1.010609 + 144000 579.4401 -3381.6874 624.31669 -4006.0041 725.4042 17592.099 -22329.201 287.6996 -242.4711 10760.266 1.0150387 + 145000 583.77272 -3329.2051 676.9368 -4006.1419 718.04714 17595.704 -22325.467 311.94817 -678.06649 10842.681 1.0073235 + 146000 587.99408 -3432.69 649.46076 -4082.1507 763.47489 17472.563 -22324.154 299.28657 -96.102775 10675.885 1.0230615 + 147000 592.25648 -3373.112 656.32953 -4029.4415 726.05151 17566.283 -22326.327 302.45186 -225.61187 10711.672 1.0196435 + 148000 596.47098 -3423.9888 642.30903 -4066.2978 759.17254 17497.053 -22325.925 295.99089 -323.86456 10977.097 0.99498865 + 149000 600.46816 -3405.2486 625.60862 -4030.8572 718.31811 17572.506 -22326.473 288.29495 -850.41484 10911.409 1.0009786 +SHAKE stats (type/ave/delta/count) on step 150000 + 3 2.00014 4.01946e-06 1080 + 4 328.410 0.000394262 360 + 150000 604.62395 -3407.4609 634.00325 -4041.4641 776.60328 17503.567 -22325.82 292.16339 299.24473 10736.41 1.0172941 + 151000 608.79345 -3301.8236 681.09912 -3982.9228 779.39644 17558.91 -22325.047 313.86627 854.16484 10938.924 0.99846083 + 152000 612.99721 -3362.046 657.65868 -4019.7046 753.18239 17548.115 -22324.103 303.06436 607.99642 10467.542 1.0434242 + 153000 617.18715 -3389.2356 657.14608 -4046.3817 801.40356 17472.231 -22324.296 302.82815 641.58392 10960.792 0.99646878 + 154000 621.37988 -3426.9783 630.95562 -4057.934 808.41251 17457.267 -22326.595 290.75898 856.70249 10802.526 1.0110678 + 155000 625.5028 -3434.5307 648.34197 -4082.8727 731.12943 17511.217 -22327.381 298.77101 -1082.4636 10941.46 0.99822942 + 156000 629.66394 -3318.6417 646.50582 -3965.1475 758.8023 17595.538 -22323.654 297.92487 346.35244 10906.478 1.0014312 + 157000 633.81436 -3334.1754 652.29727 -3986.4726 728.51775 17604.558 -22323.686 300.59371 -378.68091 11095.245 0.98439349 + 158000 638.16841 -3319.5485 679.70122 -3999.2497 811.87256 17511.468 -22326.192 313.22208 1332.3149 10747.892 1.0162074 + 159000 641.98526 -3304.3919 669.19681 -3973.5887 735.01401 17609.158 -22324.713 308.3814 9.391468 10879.852 1.0038819 +SHAKE stats (type/ave/delta/count) on step 160000 + 3 2.00032 1.23429e-05 1080 + 4 328.410 0.00118122 360 + 160000 645.81828 -3395.8466 651.14693 -4046.9935 793.93417 17483.767 -22328.806 300.0636 349.82557 11042.654 0.98908165 + 161000 650.01466 -3351.6819 670.67847 -4022.3604 761.34213 17541.749 -22328.758 309.06419 357.31786 10804.773 1.0108576 + 162000 654.17833 -3395.9029 613.95659 -4009.8595 729.98398 17581.515 -22324.66 282.92543 -399.2453 10894.909 1.0024946 + 163000 658.33051 -3405.7822 664.48069 -4070.2629 749.35982 17504.722 -22329.411 306.20811 -828.28188 10993.131 0.99353736 + 164000 662.5 -3356.0668 654.7628 -4010.8296 789.94408 17521.451 -22325.665 301.72988 627.88659 11013.267 0.99172089 + 165000 666.72116 -3406.0445 701.43018 -4107.4746 773.16241 17445.954 -22331.053 323.23529 -301.49421 11093.637 0.98453615 + 166000 670.82646 -3305.3375 669.20837 -3974.5459 690.2403 17656.469 -22326.339 308.38673 -573.76732 10675.92 1.0230581 + 167000 675.04821 -3343.102 683.3724 -4026.4744 774.08384 17518.55 -22323.409 314.91384 522.96146 10813.97 1.0099979 + 168000 679.26108 -3421.7254 644.97059 -4066.696 806.9078 17447.506 -22323.721 297.2174 427.75792 10951.815 0.99728552 + 169000 683.45427 -3339.627 666.69314 -4006.3201 759.67922 17553.41 -22325.085 307.22765 579.77684 10690.18 1.0216934 +SHAKE stats (type/ave/delta/count) on step 170000 + 3 1.99997 5.15650e-06 1080 + 4 328.410 0.000385198 360 + 170000 687.56023 -3323.7269 668.32452 -3992.0514 722.24317 17603.352 -22321.87 307.97943 -354.26243 10941.345 0.99823983 + 171000 691.68337 -3371.3205 664.92529 -4036.2458 794.47405 17487.336 -22321.542 306.41299 -70.230839 11307.158 0.96594444 + 172000 695.83533 -3363.5213 644.48586 -4008.0072 739.21288 17573.253 -22323.399 296.99403 -342.05481 10898.914 1.0021262 + 173000 700.01915 -3358.0004 660.33861 -4018.339 783.83235 17520.375 -22326.052 304.29934 724.16017 10810.883 1.0102863 + 174000 703.54606 -3418.7222 644.35065 -4063.0728 768.81161 17494.845 -22330.39 296.93172 35.320789 10864.23 1.0053255 + 175000 707.44726 -3360.8151 647.27134 -4008.0865 771.48332 17544.383 -22326.64 298.27764 361.04145 10974.938 0.99518437 + 176000 711.63521 -3393.5671 638.79167 -4032.3587 723.1778 17568.237 -22327.606 294.37001 -512.38207 10723.399 1.0185285 + 177000 715.85351 -3401.9446 620.98436 -4022.929 742.82705 17557.217 -22326.364 286.16399 -455.91529 11004.782 0.9924855 + 178000 720.03732 -3364.2823 659.17191 -4023.4542 799.96849 17496.535 -22326.239 303.7617 668.93617 10803.151 1.0110094 + 179000 724.23325 -3361.5668 640.90591 -4002.4727 800.01496 17517.366 -22325.743 295.3443 1356.7539 10848.809 1.0067545 +SHAKE stats (type/ave/delta/count) on step 180000 + 3 2.00002 5.63335e-06 1080 + 4 328.410 0.000621470 360 + 180000 728.45345 -3391.6768 666.51196 -4058.1888 755.19086 17510.013 -22328.637 307.14416 447.41412 10632.294 1.0272559 + 181000 732.63098 -3384.721 616.31527 -4001.0362 741.89696 17579.646 -22327.291 284.01237 -232.49503 10913.666 1.0007715 + 182000 736.83829 -3395.4147 639.80884 -4035.2235 757.65719 17528.747 -22325.125 294.83874 -494.06661 11064.714 0.98710971 + 183000 741.07279 -3349.9854 668.88455 -4018.87 755.04518 17548.048 -22326.781 308.23751 -72.305608 11061.61 0.98738675 + 184000 745.27105 -3417.4031 634.82451 -4052.2276 779.96498 17490.851 -22327.631 292.54185 746.26941 10767.283 1.0143773 + 185000 749.49387 -3367.3304 641.87099 -4009.2014 838.03686 17474.253 -22325.9 295.78903 1054.5288 10956.587 0.99685124 + 186000 753.73556 -3351.4353 638.82454 -3990.2598 744.94178 17584.578 -22324.373 294.38516 422.2437 10784.02 1.0128029 + 187000 757.94366 -3387.1755 636.44272 -4023.6182 738.99248 17556.38 -22324.307 293.28756 -167.57482 10847.411 1.0068842 + 188000 762.1131 -3344.5392 631.37052 -3975.9098 736.23432 17608.087 -22325.824 290.95017 401.44461 10707.844 1.020008 + 189000 765.52811 -3407.0711 634.37759 -4041.4487 793.49525 17486.844 -22326.511 292.3359 696.07444 10606.886 1.0297166 +SHAKE stats (type/ave/delta/count) on step 190000 + 3 1.99976 8.34985e-06 1080 + 4 328.410 0.000805511 360 + 190000 769.35011 -3387.0472 651.65692 -4038.7041 742.4154 17542.432 -22328.401 300.29862 -419.2607 11024.812 0.9906824 + 191000 773.50585 -3347.7439 660.40761 -4008.1515 732.15181 17581.571 -22324.806 304.33114 -190.0712 10971.13 0.9955298 + 192000 777.26181 -3454.8506 631.21664 -4086.0672 791.99975 17445.681 -22328.881 290.87926 -77.338431 10816.579 1.0097543 + 193000 780.31278 -3302.0081 673.5702 -3975.5783 721.03413 17622.093 -22322.58 310.39676 -828.27802 11186.451 0.97636746 + 194000 784.439 -3355.3434 669.09366 -4024.4371 741.96586 17553.947 -22326.846 308.33387 -65.405771 11172.085 0.97762295 + 195000 788.65438 -3425.4294 633.85707 -4059.2864 776.20548 17484.718 -22326.074 292.09603 780.72511 10769.817 1.0141386 + 196000 792.83745 -3380.993 603.90252 -3984.8955 720.62784 17617.206 -22327.677 278.29228 -676.70519 10820.998 1.0093419 + 197000 797.11311 -3377.7171 640.67544 -4018.3926 750.99911 17551.42 -22325.011 295.2381 -196.90665 10864.913 1.0052623 + 198000 801.31808 -3350.3669 667.64935 -4018.0163 720.96949 17580.062 -22324.029 307.6683 -381.96607 10846.909 1.0069308 + 199000 805.54129 -3355.87 645.13781 -4001.0079 713.04994 17605.704 -22326.629 297.29446 -763.13228 10783.613 1.0128411 +SHAKE stats (type/ave/delta/count) on step 200000 + 3 2.00028 1.46541e-05 1080 + 4 328.410 0.00116365 360 + 200000 809.74655 -3405.6455 622.03173 -4027.6772 688.99195 17605.542 -22327.132 286.64664 -1339.2795 10900.9 1.0019436 +Loop time of 809.747 on 12 procs for 200000 steps with 1089 atoms -Pair time (%) = 269.049 (46.885) -Bond time (%) = 0.215344 (0.0375263) -Kspce time (%) = 108.374 (18.8854) -Neigh time (%) = 38.9965 (6.79559) -Comm time (%) = 56.2015 (9.79377) -Outpt time (%) = 0.0101846 (0.00177478) -Other time (%) = 101.003 (17.6009) +Performance: 42.680 ns/day, 0.562 hours/ns, 246.991 timesteps/s +91.1% CPU use with 12 MPI tasks x 1 OpenMP threads -FFT time (% of Kspce) = 20.5475 (18.9598) -FFT Gflps 3d (1d only) = 5.33768 34.0723 +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 256.2 | 269.52 | 279.21 | 43.2 | 33.28 +Bond | 0.17747 | 0.33321 | 0.71894 | 29.0 | 0.04 +Kspace | 260.67 | 269.29 | 281.74 | 39.8 | 33.26 +Neigh | 41.968 | 42.058 | 42.132 | 0.8 | 5.19 +Comm | 65.612 | 68.001 | 73.265 | 24.1 | 8.40 +Output | 0.013068 | 0.013479 | 0.017464 | 1.0 | 0.00 +Modify | 144.63 | 151.62 | 154.01 | 21.0 | 18.72 +Other | | 8.907 | | | 1.10 -Nlocal: 136.125 ave 143 max 129 min -Histogram: 1 0 1 1 1 0 2 1 0 1 -Nghost: 4141.5 ave 4199 max 4119 min -Histogram: 4 0 1 1 1 0 0 0 0 1 -Neighs: 47821.9 ave 52991 max 44019 min -Histogram: 2 0 1 2 0 0 1 1 0 1 +Nlocal: 90.7500 ave 96 max 84 min +Histogram: 2 0 2 0 0 2 1 2 0 3 +Nghost: 3755.50 ave 3800 max 3722 min +Histogram: 2 1 3 1 0 2 0 1 0 2 +Neighs: 32458.1 ave 34788 max 27271 min +Histogram: 1 0 0 0 1 2 2 0 2 4 + +Total # of neighbors = 389497 +Ave neighs/atom = 357.66483 +Ave special neighs/atom = 2.0495868 +Neighbor list builds = 16526 +Dangerous builds = 2670 -Total # of neighbors = 382575 -Ave neighs/atom = 351.309 -Ave special neighs/atom = 2.04959 -Neighbor list builds = 16562 -Dangerous builds = 2762 reset_timestep 0 variable dlambda equal 1.0 @@ -1930,34 +419,24 @@ variable dqC equal -0.24*v_dlambda+0.48*(1.0-v_dlambda) variable dqH equal 0.06*v_dlambda variable dqF equal -0.12*(1.0-v_dlambda) -compute cFEP all fep ${temp} pair lj/cut/coul/long/soft lambda 2 4*5 v_dlambda pair lj/cut/coul/long/soft lambda 3 4*5 v_minusdl atom charge 1 v_dqC atom charge 2 v_dqH atom charge 3 v_dqF -compute cFEP all fep 300 pair lj/cut/coul/long/soft lambda 2 4*5 v_dlambda pair lj/cut/coul/long/soft lambda 3 4*5 v_minusdl atom charge 1 v_dqC atom charge 2 v_dqH atom charge 3 v_dqF +compute FEP all fep ${temp} pair lj/cut/coul/long/soft lambda 2 4*5 v_dlambda pair lj/cut/coul/long/soft lambda 3 4*5 v_minusdl atom charge 1 v_dqC atom charge 2 v_dqH atom charge 3 v_dqF +compute FEP all fep 300 pair lj/cut/coul/long/soft lambda 2 4*5 v_dlambda pair lj/cut/coul/long/soft lambda 3 4*5 v_minusdl atom charge 1 v_dqC atom charge 2 v_dqH atom charge 3 v_dqF -fix fFEP all ave/time 1 1 100 c_cFEP[1] c_cFEP[2] file bar10.lmp +fix FEP all ave/time 1 1 100 c_FEP[1] c_FEP[2] file bar10.fep +dump TRAJ all custom 5000 dump.lammpstrj id mol type element xu yu zu +dump_modify TRAJ element C H F H O -# compute cRDF all rdf 100 1 1 -# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector - -# compute cMSD all msd -# fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps - -dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz -dump dCONF all custom 5000 dump.lammpstrj id mol type element x y z ix iy iz -dump_modify dCONF element C H F H O - -# restart ${nrestart} restart.*.lmp - -run ${nsteps} run 500000 PPPM initialization ... - G vector (1/distance) = 0.266998 - grid = 12 12 12 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.30763061 + grid = 20 20 20 stencil order = 5 - estimated absolute RMS force accuracy = 0.0265334 - estimated relative force accuracy = 7.99046e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2197 288 + estimated absolute RMS force accuracy = 0.0025933147 + estimated relative force accuracy = 7.8096903e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 4046 800 FEP settings ... temperature = 300.000000 tail no @@ -1966,4549 +445,746 @@ FEP settings ... 1-1 charge 2-2 charge 3-3 charge -SHAKE stats (type/ave/delta) on step 0 - 3 0.999889 8.27986e-06 - 4 109.47 0.000683139 -Memory usage per processor = 10.8915 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -3388.4798 KinEng = 656.3001 Temp = 302.4383 -PotEng = -4044.7798 E_bond = 1.8588 E_angle = 1.0911 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.3618 -E_coul = 14609.1965 E_long = -19428.2881 Press = -157.8588 -Volume = 11167.1974 -SHAKE stats (type/ave/delta) on step 1000 - 3 0.999979 3.47713e-06 - 4 109.47 0.000376549 ----------------- Step 1000 ----- CPU = 2.4783 (sec) ---------------- -TotEng = -3429.0321 KinEng = 634.4319 Temp = 292.3609 -PotEng = -4063.4639 E_bond = 2.2957 E_angle = 2.1035 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.2409 -E_coul = 14559.0044 E_long = -19424.1085 Press = 17.2487 -Volume = 10978.8090 -SHAKE stats (type/ave/delta) on step 2000 - 3 1.00006 4.48697e-06 - 4 109.47 0.000400401 ----------------- Step 2000 ----- CPU = 4.9717 (sec) ---------------- -TotEng = -3354.5785 KinEng = 656.1291 Temp = 302.3595 -PotEng = -4010.7076 E_bond = 1.9847 E_angle = 2.1959 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3818 -E_coul = 14656.2165 E_long = -19426.4865 Press = 14.0584 -Volume = 11062.6378 -SHAKE stats (type/ave/delta) on step 3000 - 3 0.999973 1.49435e-05 - 4 109.47 0.00100569 ----------------- Step 3000 ----- CPU = 7.4722 (sec) ---------------- -TotEng = -3313.8089 KinEng = 660.8627 Temp = 304.5409 -PotEng = -3974.6716 E_bond = 1.6212 E_angle = 3.5918 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.9332 -E_coul = 14673.3294 E_long = -19426.1473 Press = 488.4326 -Volume = 11024.6389 -SHAKE stats (type/ave/delta) on step 4000 - 3 0.999931 3.97335e-06 - 4 109.47 0.000429017 ----------------- Step 4000 ----- CPU = 9.9821 (sec) ---------------- -TotEng = -3385.0949 KinEng = 644.2103 Temp = 296.8671 -PotEng = -4029.3053 E_bond = 0.8695 E_angle = 3.6074 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6961 -E_coul = 14635.3578 E_long = -19427.8361 Press = 10.3294 -Volume = 10941.2405 -SHAKE stats (type/ave/delta) on step 5000 - 3 0.999994 1.66039e-05 - 4 109.47 0.0016301 ----------------- Step 5000 ----- CPU = 12.4507 (sec) ---------------- -TotEng = -3329.1674 KinEng = 648.2475 Temp = 298.7275 -PotEng = -3977.4149 E_bond = 1.5384 E_angle = 1.6399 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.9060 -E_coul = 14666.1696 E_long = -19426.6689 Press = 742.2943 -Volume = 10955.8628 -SHAKE stats (type/ave/delta) on step 6000 - 3 1.00001 5.68754e-06 - 4 109.47 0.000524651 ----------------- Step 6000 ----- CPU = 14.9139 (sec) ---------------- -TotEng = -3386.4019 KinEng = 639.0540 Temp = 294.4909 -PotEng = -4025.4559 E_bond = 1.9430 E_angle = 3.0699 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4720 -E_coul = 14645.1673 E_long = -19427.1081 Press = -144.3711 -Volume = 11060.5021 -SHAKE stats (type/ave/delta) on step 7000 - 3 0.999952 5.73677e-06 - 4 109.47 0.000429182 ----------------- Step 7000 ----- CPU = 17.3407 (sec) ---------------- -TotEng = -3407.4218 KinEng = 659.8396 Temp = 304.0694 -PotEng = -4067.2613 E_bond = 1.9660 E_angle = 3.3283 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.6640 -E_coul = 14571.8726 E_long = -19428.0923 Press = 30.9816 -Volume = 10943.6383 -SHAKE stats (type/ave/delta) on step 8000 - 3 1.00006 5.01818e-06 - 4 109.47 0.000408806 ----------------- Step 8000 ----- CPU = 19.8399 (sec) ---------------- -TotEng = -3334.7811 KinEng = 676.9205 Temp = 311.9407 -PotEng = -4011.7016 E_bond = 3.0132 E_angle = 3.1675 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.4886 -E_coul = 14630.7295 E_long = -19425.1003 Press = 581.1002 -Volume = 10892.0193 -SHAKE stats (type/ave/delta) on step 9000 - 3 0.999973 4.7691e-06 - 4 109.47 0.000411357 ----------------- Step 9000 ----- CPU = 22.3319 (sec) ---------------- -TotEng = -3379.0520 KinEng = 652.6611 Temp = 300.7613 -PotEng = -4031.7131 E_bond = 2.8009 E_angle = 2.8428 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.8255 -E_coul = 14620.1244 E_long = -19424.3067 Press = 22.4615 -Volume = 10884.1324 -SHAKE stats (type/ave/delta) on step 10000 - 3 1.00005 4.86711e-06 - 4 109.47 0.000439878 ----------------- Step 10000 ----- CPU = 24.8890 (sec) ---------------- -TotEng = -3329.6784 KinEng = 657.4253 Temp = 302.9568 -PotEng = -3987.1037 E_bond = 2.2506 E_angle = 4.0576 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.3296 -E_coul = 14733.5067 E_long = -19424.2482 Press = -1174.5981 -Volume = 10969.7926 -SHAKE stats (type/ave/delta) on step 11000 - 3 0.999986 7.64124e-06 - 4 109.47 0.000558216 ----------------- Step 11000 ----- CPU = 27.6082 (sec) ---------------- -TotEng = -3364.8863 KinEng = 694.3344 Temp = 319.9654 -PotEng = -4059.2207 E_bond = 3.5446 E_angle = 1.7296 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.8266 -E_coul = 14569.1314 E_long = -19423.4528 Press = 1347.0267 -Volume = 10612.6724 -SHAKE stats (type/ave/delta) on step 12000 - 3 1.00001 6.32633e-06 - 4 109.47 0.000441889 ----------------- Step 12000 ----- CPU = 30.2051 (sec) ---------------- -TotEng = -3354.4345 KinEng = 681.2846 Temp = 313.9517 -PotEng = -4035.7191 E_bond = 1.6430 E_angle = 1.8645 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3509 -E_coul = 14659.1099 E_long = -19427.6874 Press = -836.9563 -Volume = 11152.9522 -SHAKE stats (type/ave/delta) on step 13000 - 3 1.00006 8.21841e-06 - 4 109.47 0.000647654 ----------------- Step 13000 ----- CPU = 32.8047 (sec) ---------------- -TotEng = -3330.0900 KinEng = 654.2926 Temp = 301.5132 -PotEng = -3984.3826 E_bond = 2.4154 E_angle = 3.4762 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9122 -E_coul = 14698.2097 E_long = -19427.3960 Press = -207.9900 -Volume = 10795.6233 -SHAKE stats (type/ave/delta) on step 14000 - 3 1.00002 1.84924e-05 - 4 109.47 0.00165485 ----------------- Step 14000 ----- CPU = 35.4346 (sec) ---------------- -TotEng = -3362.8481 KinEng = 701.6048 Temp = 323.3157 -PotEng = -4064.4529 E_bond = 2.4687 E_angle = 3.2724 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 827.0029 -E_coul = 14529.2236 E_long = -19426.4206 Press = 1441.3134 -Volume = 10741.8185 -SHAKE stats (type/ave/delta) on step 15000 - 3 0.999933 1.06765e-05 - 4 109.47 0.0010846 ----------------- Step 15000 ----- CPU = 38.0525 (sec) ---------------- -TotEng = -3400.1700 KinEng = 660.3308 Temp = 304.2958 -PotEng = -4060.5008 E_bond = 2.1033 E_angle = 4.5772 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.1298 -E_coul = 14584.6958 E_long = -19429.0069 Press = -134.9203 -Volume = 11027.5022 -SHAKE stats (type/ave/delta) on step 16000 - 3 0.999979 7.1673e-06 - 4 109.47 0.000834789 ----------------- Step 16000 ----- CPU = 40.6445 (sec) ---------------- -TotEng = -3331.6054 KinEng = 650.1036 Temp = 299.5828 -PotEng = -3981.7090 E_bond = 2.5835 E_angle = 4.6324 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.3955 -E_coul = 14720.7984 E_long = -19425.1187 Press = -784.7398 -Volume = 11025.7076 -SHAKE stats (type/ave/delta) on step 17000 - 3 0.999971 3.8163e-06 - 4 109.47 0.000621456 ----------------- Step 17000 ----- CPU = 43.2749 (sec) ---------------- -TotEng = -3368.9725 KinEng = 678.7620 Temp = 312.7893 -PotEng = -4047.7346 E_bond = 1.1474 E_angle = 4.2101 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0509 -E_coul = 14634.9117 E_long = -19426.0547 Press = -250.0736 -Volume = 10882.1800 -SHAKE stats (type/ave/delta) on step 18000 - 3 1.00003 6.42941e-06 - 4 109.47 0.000568091 ----------------- Step 18000 ----- CPU = 45.8386 (sec) ---------------- -TotEng = -3374.2507 KinEng = 636.6594 Temp = 293.3874 -PotEng = -4010.9101 E_bond = 2.3719 E_angle = 3.0415 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.7604 -E_coul = 14596.8487 E_long = -19423.9326 Press = 1066.0008 -Volume = 11010.2092 -SHAKE stats (type/ave/delta) on step 19000 - 3 1.00008 6.09148e-06 - 4 109.47 0.000547297 ----------------- Step 19000 ----- CPU = 48.4671 (sec) ---------------- -TotEng = -3330.1029 KinEng = 669.9890 Temp = 308.7465 -PotEng = -4000.0919 E_bond = 2.2700 E_angle = 3.8415 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.0528 -E_coul = 14648.3508 E_long = -19427.6070 Press = 204.3974 -Volume = 10886.9441 -SHAKE stats (type/ave/delta) on step 20000 - 3 0.999998 1.20508e-05 - 4 109.47 0.000962876 ----------------- Step 20000 ----- CPU = 51.0653 (sec) ---------------- -TotEng = -3365.8045 KinEng = 679.7833 Temp = 313.2599 -PotEng = -4045.5878 E_bond = 1.6224 E_angle = 3.9240 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 812.8129 -E_coul = 14559.2609 E_long = -19423.2080 Press = 1470.6239 -Volume = 10738.0974 -SHAKE stats (type/ave/delta) on step 21000 - 3 1.00002 3.98584e-06 - 4 109.47 0.000385569 ----------------- Step 21000 ----- CPU = 53.6437 (sec) ---------------- -TotEng = -3373.6221 KinEng = 639.1793 Temp = 294.5486 -PotEng = -4012.8013 E_bond = 1.0677 E_angle = 3.5036 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.2707 -E_coul = 14683.1845 E_long = -19429.8278 Press = -150.3999 -Volume = 10751.8484 -SHAKE stats (type/ave/delta) on step 22000 - 3 1.00008 6.32293e-06 - 4 109.47 0.000609147 ----------------- Step 22000 ----- CPU = 56.2769 (sec) ---------------- -TotEng = -3377.0347 KinEng = 645.9841 Temp = 297.6844 -PotEng = -4023.0188 E_bond = 3.1409 E_angle = 2.4844 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.8042 -E_coul = 14601.4803 E_long = -19425.9286 Press = 393.5131 -Volume = 10895.1958 -SHAKE stats (type/ave/delta) on step 23000 - 3 1.00015 3.88514e-06 - 4 109.47 0.000377708 ----------------- Step 23000 ----- CPU = 58.8607 (sec) ---------------- -TotEng = -3384.1543 KinEng = 654.3495 Temp = 301.5394 -PotEng = -4038.5037 E_bond = 1.7884 E_angle = 1.9531 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.8524 -E_coul = 14662.7535 E_long = -19427.8511 Press = -831.8902 -Volume = 10936.8758 -SHAKE stats (type/ave/delta) on step 24000 - 3 0.999921 4.08643e-06 - 4 109.47 0.000453209 ----------------- Step 24000 ----- CPU = 61.4601 (sec) ---------------- -TotEng = -3384.0267 KinEng = 658.5831 Temp = 303.4903 -PotEng = -4042.6097 E_bond = 3.5846 E_angle = 1.9204 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.2916 -E_coul = 14629.0954 E_long = -19425.5018 Press = 235.6379 -Volume = 10768.8640 -SHAKE stats (type/ave/delta) on step 25000 - 3 1.00001 9.15553e-06 - 4 109.47 0.00106704 ----------------- Step 25000 ----- CPU = 64.0430 (sec) ---------------- -TotEng = -3418.6628 KinEng = 636.7184 Temp = 293.4146 -PotEng = -4055.3812 E_bond = 1.6040 E_angle = 2.9675 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.1154 -E_coul = 14613.8343 E_long = -19426.9024 Press = -589.7720 -Volume = 10878.8401 -SHAKE stats (type/ave/delta) on step 26000 - 3 1.00002 9.80829e-06 - 4 109.47 0.000698703 ----------------- Step 26000 ----- CPU = 66.6229 (sec) ---------------- -TotEng = -3388.4187 KinEng = 637.6515 Temp = 293.8446 -PotEng = -4026.0702 E_bond = 2.2530 E_angle = 2.8496 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.9431 -E_coul = 14657.9909 E_long = -19427.1068 Press = -647.3656 -Volume = 10847.0192 -SHAKE stats (type/ave/delta) on step 27000 - 3 0.999906 6.00548e-06 - 4 109.47 0.000551438 ----------------- Step 27000 ----- CPU = 69.2292 (sec) ---------------- -TotEng = -3361.9040 KinEng = 685.9921 Temp = 316.1210 -PotEng = -4047.8961 E_bond = 1.7011 E_angle = 2.5376 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.9649 -E_coul = 14631.4863 E_long = -19427.5860 Press = -177.9037 -Volume = 10742.9363 -SHAKE stats (type/ave/delta) on step 28000 - 3 1.00007 7.42063e-06 - 4 109.47 0.000735473 ----------------- Step 28000 ----- CPU = 71.8498 (sec) ---------------- -TotEng = -3385.2554 KinEng = 617.7128 Temp = 284.6564 -PotEng = -4002.9682 E_bond = 2.4845 E_angle = 2.8277 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3816 -E_coul = 14682.0098 E_long = -19425.6719 Press = 43.7547 -Volume = 10632.6032 -SHAKE stats (type/ave/delta) on step 29000 - 3 1.00001 1.18289e-05 - 4 109.47 0.00105426 ----------------- Step 29000 ----- CPU = 74.4623 (sec) ---------------- -TotEng = -3397.5830 KinEng = 649.0025 Temp = 299.0754 -PotEng = -4046.5854 E_bond = 2.1251 E_angle = 2.4480 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.6852 -E_coul = 14630.0572 E_long = -19425.9010 Press = -547.8514 -Volume = 10846.9256 -SHAKE stats (type/ave/delta) on step 30000 - 3 0.999901 7.77515e-06 - 4 109.47 0.0005263 ----------------- Step 30000 ----- CPU = 77.0496 (sec) ---------------- -TotEng = -3397.6460 KinEng = 643.6228 Temp = 296.5963 -PotEng = -4041.2688 E_bond = 1.5963 E_angle = 2.1397 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.6565 -E_coul = 14631.6908 E_long = -19427.3521 Press = -189.5816 -Volume = 10775.9083 -SHAKE stats (type/ave/delta) on step 31000 - 3 0.999925 4.84461e-06 - 4 109.47 0.000339455 ----------------- Step 31000 ----- CPU = 79.5985 (sec) ---------------- -TotEng = -3333.3286 KinEng = 656.2544 Temp = 302.4173 -PotEng = -3989.5831 E_bond = 3.1280 E_angle = 3.6660 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.2138 -E_coul = 14624.2530 E_long = -19423.8438 Press = 1396.8811 -Volume = 10865.1635 -SHAKE stats (type/ave/delta) on step 32000 - 3 1.00001 6.73598e-06 - 4 109.47 0.00074957 ----------------- Step 32000 ----- CPU = 82.1616 (sec) ---------------- -TotEng = -3383.3367 KinEng = 637.0988 Temp = 293.5899 -PotEng = -4020.4355 E_bond = 1.3971 E_angle = 3.4811 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.2878 -E_coul = 14656.9820 E_long = -19426.5834 Press = -471.1754 -Volume = 10939.7126 -SHAKE stats (type/ave/delta) on step 33000 - 3 0.999928 6.21705e-06 - 4 109.47 0.00054235 ----------------- Step 33000 ----- CPU = 84.8089 (sec) ---------------- -TotEng = -3405.3943 KinEng = 634.3065 Temp = 292.3031 -PotEng = -4039.7007 E_bond = 2.9235 E_angle = 2.4042 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.3954 -E_coul = 14632.1936 E_long = -19424.6174 Press = -771.2157 -Volume = 11133.5945 -SHAKE stats (type/ave/delta) on step 34000 - 3 0.999972 4.27422e-06 - 4 109.47 0.000337838 ----------------- Step 34000 ----- CPU = 87.6620 (sec) ---------------- -TotEng = -3439.7995 KinEng = 656.1833 Temp = 302.3845 -PotEng = -4095.9828 E_bond = 0.5107 E_angle = 3.9259 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.5544 -E_coul = 14559.1873 E_long = -19426.1610 Press = -468.6261 -Volume = 10966.4981 -SHAKE stats (type/ave/delta) on step 35000 - 3 0.999986 7.99269e-06 - 4 109.47 0.000663344 ----------------- Step 35000 ----- CPU = 90.3622 (sec) ---------------- -TotEng = -3340.6832 KinEng = 638.4990 Temp = 294.2352 -PotEng = -3979.1823 E_bond = 2.4459 E_angle = 3.2965 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.7645 -E_coul = 14648.8063 E_long = -19425.4954 Press = 675.3312 -Volume = 11237.0647 -SHAKE stats (type/ave/delta) on step 36000 - 3 1.00005 4.13893e-06 - 4 109.47 0.000334428 ----------------- Step 36000 ----- CPU = 93.1092 (sec) ---------------- -TotEng = -3393.1942 KinEng = 617.7725 Temp = 284.6839 -PotEng = -4010.9667 E_bond = 2.2650 E_angle = 1.5017 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.0275 -E_coul = 14650.0612 E_long = -19426.8221 Press = -23.1818 -Volume = 10880.2807 -SHAKE stats (type/ave/delta) on step 37000 - 3 0.999959 1.42492e-05 - 4 109.47 0.00135311 ----------------- Step 37000 ----- CPU = 95.8298 (sec) ---------------- -TotEng = -3364.4265 KinEng = 671.9889 Temp = 309.6681 -PotEng = -4036.4155 E_bond = 0.8864 E_angle = 3.4349 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.6436 -E_coul = 14603.4366 E_long = -19425.8169 Press = 544.8320 -Volume = 10763.5670 -SHAKE stats (type/ave/delta) on step 38000 - 3 1.00002 5.73501e-06 - 4 109.47 0.00052244 ----------------- Step 38000 ----- CPU = 98.5064 (sec) ---------------- -TotEng = -3380.3195 KinEng = 632.7323 Temp = 291.5777 -PotEng = -4013.0518 E_bond = 3.3012 E_angle = 2.2955 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.6949 -E_coul = 14665.9489 E_long = -19427.2923 Press = -158.0007 -Volume = 10896.5806 -SHAKE stats (type/ave/delta) on step 39000 - 3 0.99992 6.89271e-06 - 4 109.47 0.000687847 ----------------- Step 39000 ----- CPU = 101.1807 (sec) ---------------- -TotEng = -3404.8093 KinEng = 636.9163 Temp = 293.5058 -PotEng = -4041.7256 E_bond = 2.0470 E_angle = 4.5579 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.3076 -E_coul = 14586.5451 E_long = -19425.1832 Press = 557.5980 -Volume = 10776.6454 -SHAKE stats (type/ave/delta) on step 40000 - 3 0.999976 4.9045e-06 - 4 109.47 0.000358688 ----------------- Step 40000 ----- CPU = 103.8235 (sec) ---------------- -TotEng = -3396.3315 KinEng = 630.8395 Temp = 290.7055 -PotEng = -4027.1711 E_bond = 2.1469 E_angle = 2.4562 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.3436 -E_coul = 14596.5507 E_long = -19426.6684 Press = 562.4941 -Volume = 10911.4685 -SHAKE stats (type/ave/delta) on step 41000 - 3 1.00005 1.20859e-05 - 4 109.47 0.000861364 ----------------- Step 41000 ----- CPU = 106.4647 (sec) ---------------- -TotEng = -3380.0493 KinEng = 640.8631 Temp = 295.3246 -PotEng = -4020.9125 E_bond = 2.5801 E_angle = 2.6286 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.9629 -E_coul = 14702.7579 E_long = -19427.8420 Press = -667.0707 -Volume = 10743.8300 -SHAKE stats (type/ave/delta) on step 42000 - 3 1.00017 3.70164e-06 - 4 109.47 0.000369327 ----------------- Step 42000 ----- CPU = 109.1901 (sec) ---------------- -TotEng = -3389.9014 KinEng = 637.5501 Temp = 293.7979 -PotEng = -4027.4515 E_bond = 1.2998 E_angle = 4.2079 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.7783 -E_coul = 14587.4550 E_long = -19427.1926 Press = 1511.6599 -Volume = 10689.5983 -SHAKE stats (type/ave/delta) on step 43000 - 3 0.999931 5.54606e-06 - 4 109.47 0.000561817 ----------------- Step 43000 ----- CPU = 111.8856 (sec) ---------------- -TotEng = -3294.6851 KinEng = 674.5913 Temp = 310.8673 -PotEng = -3969.2764 E_bond = 1.5923 E_angle = 1.1709 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.2844 -E_coul = 14758.0402 E_long = -19427.3643 Press = -1056.7850 -Volume = 10947.9302 -SHAKE stats (type/ave/delta) on step 44000 - 3 1.00004 5.91752e-06 - 4 109.47 0.000412091 ----------------- Step 44000 ----- CPU = 114.5910 (sec) ---------------- -TotEng = -3411.4002 KinEng = 654.4137 Temp = 301.5690 -PotEng = -4065.8140 E_bond = 1.3482 E_angle = 3.0583 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.9921 -E_coul = 14608.1624 E_long = -19423.3750 Press = -379.0381 -Volume = 10642.3299 -SHAKE stats (type/ave/delta) on step 45000 - 3 0.999988 1.32953e-05 - 4 109.47 0.000783245 ----------------- Step 45000 ----- CPU = 117.5010 (sec) ---------------- -TotEng = -3404.7635 KinEng = 645.8997 Temp = 297.6456 -PotEng = -4050.6632 E_bond = 1.4690 E_angle = 2.0049 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.1881 -E_coul = 14588.8454 E_long = -19428.1706 Press = 528.4226 -Volume = 10912.1817 -SHAKE stats (type/ave/delta) on step 46000 - 3 0.999962 3.75741e-06 - 4 109.47 0.000376198 ----------------- Step 46000 ----- CPU = 120.2811 (sec) ---------------- -TotEng = -3321.1099 KinEng = 658.2088 Temp = 303.3179 -PotEng = -3979.3186 E_bond = 0.7125 E_angle = 1.8442 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.2763 -E_coul = 14754.6281 E_long = -19423.7797 Press = -1127.8255 -Volume = 11109.2040 -SHAKE stats (type/ave/delta) on step 47000 - 3 0.999889 6.89392e-06 - 4 109.47 0.000837091 ----------------- Step 47000 ----- CPU = 123.0575 (sec) ---------------- -TotEng = -3421.6743 KinEng = 613.1669 Temp = 282.5615 -PotEng = -4034.8412 E_bond = 2.1117 E_angle = 2.6674 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.2888 -E_coul = 14598.0889 E_long = -19425.9980 Press = 317.4196 -Volume = 10871.5802 -SHAKE stats (type/ave/delta) on step 48000 - 3 0.999937 4.22133e-06 - 4 109.47 0.000405927 ----------------- Step 48000 ----- CPU = 125.7699 (sec) ---------------- -TotEng = -3394.8839 KinEng = 649.4011 Temp = 299.2591 -PotEng = -4044.2850 E_bond = 2.0354 E_angle = 1.7941 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.0279 -E_coul = 14586.7727 E_long = -19426.9151 Press = 647.8519 -Volume = 10809.0646 -SHAKE stats (type/ave/delta) on step 49000 - 3 0.999969 1.23075e-05 - 4 109.47 0.000779364 ----------------- Step 49000 ----- CPU = 128.4749 (sec) ---------------- -TotEng = -3419.3955 KinEng = 615.9451 Temp = 283.8418 -PotEng = -4035.3406 E_bond = 1.4366 E_angle = 2.5140 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.9714 -E_coul = 14581.5500 E_long = -19424.8125 Press = 539.0222 -Volume = 10987.8405 -SHAKE stats (type/ave/delta) on step 50000 - 3 1.00002 4.92691e-06 - 4 109.47 0.000426134 ----------------- Step 50000 ----- CPU = 131.1800 (sec) ---------------- -TotEng = -3383.6750 KinEng = 657.2629 Temp = 302.8820 -PotEng = -4040.9379 E_bond = 2.8681 E_angle = 2.2226 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.7975 -E_coul = 14655.6966 E_long = -19427.5227 Press = -979.0397 -Volume = 10928.1199 -SHAKE stats (type/ave/delta) on step 51000 - 3 1.00002 6.77129e-06 - 4 109.47 0.000694432 ----------------- Step 51000 ----- CPU = 133.9432 (sec) ---------------- -TotEng = -3274.2016 KinEng = 679.2773 Temp = 313.0267 -PotEng = -3953.4788 E_bond = 1.8867 E_angle = 2.9319 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.7656 -E_coul = 14744.2043 E_long = -19425.2674 Press = -225.6287 -Volume = 11098.4697 -SHAKE stats (type/ave/delta) on step 52000 - 3 1.00002 4.26952e-06 - 4 109.47 0.000352763 ----------------- Step 52000 ----- CPU = 136.7573 (sec) ---------------- -TotEng = -3399.2232 KinEng = 644.5468 Temp = 297.0221 -PotEng = -4043.7700 E_bond = 3.2518 E_angle = 3.4998 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.8448 -E_coul = 14621.3279 E_long = -19427.6944 Press = -40.0752 -Volume = 10889.2017 -SHAKE stats (type/ave/delta) on step 53000 - 3 1.0001 8.56196e-06 - 4 109.47 0.000529253 ----------------- Step 53000 ----- CPU = 139.2414 (sec) ---------------- -TotEng = -3356.3802 KinEng = 636.8444 Temp = 293.4727 -PotEng = -3993.2246 E_bond = 1.3000 E_angle = 2.2696 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.8535 -E_coul = 14683.9135 E_long = -19428.5612 Press = 194.2879 -Volume = 10698.2876 -SHAKE stats (type/ave/delta) on step 54000 - 3 1.00015 6.80929e-06 - 4 109.47 0.000812888 ----------------- Step 54000 ----- CPU = 141.7570 (sec) ---------------- -TotEng = -3394.6691 KinEng = 638.2357 Temp = 294.1138 -PotEng = -4032.9048 E_bond = 2.6342 E_angle = 3.4654 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.6150 -E_coul = 14667.4012 E_long = -19428.0206 Press = -734.8631 -Volume = 10760.4549 -SHAKE stats (type/ave/delta) on step 55000 - 3 0.999912 8.26938e-06 - 4 109.47 0.000618839 ----------------- Step 55000 ----- CPU = 144.2951 (sec) ---------------- -TotEng = -3367.7456 KinEng = 619.7937 Temp = 285.6153 -PotEng = -3987.5393 E_bond = 3.3210 E_angle = 2.2712 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.7719 -E_coul = 14712.7092 E_long = -19426.6126 Press = -386.9844 -Volume = 11011.7386 -SHAKE stats (type/ave/delta) on step 56000 - 3 1.00006 4.95557e-06 - 4 109.47 0.000558246 ----------------- Step 56000 ----- CPU = 147.1278 (sec) ---------------- -TotEng = -3369.4239 KinEng = 668.9488 Temp = 308.2671 -PotEng = -4038.3727 E_bond = 0.5523 E_angle = 2.6373 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.6530 -E_coul = 14614.3893 E_long = -19428.6046 Press = 228.7249 -Volume = 10887.9008 -SHAKE stats (type/ave/delta) on step 57000 - 3 0.999979 5.02833e-06 - 4 109.47 0.000386864 ----------------- Step 57000 ----- CPU = 149.7088 (sec) ---------------- -TotEng = -3411.1689 KinEng = 648.6901 Temp = 298.9314 -PotEng = -4059.8590 E_bond = 3.8425 E_angle = 2.0366 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.5876 -E_coul = 14653.5238 E_long = -19426.8496 Press = -1853.2074 -Volume = 10931.1851 -SHAKE stats (type/ave/delta) on step 58000 - 3 0.999998 7.38547e-06 - 4 109.47 0.000724492 ----------------- Step 58000 ----- CPU = 152.2996 (sec) ---------------- -TotEng = -3419.2636 KinEng = 630.7596 Temp = 290.6687 -PotEng = -4050.0232 E_bond = 1.1026 E_angle = 1.0460 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.6741 -E_coul = 14613.8856 E_long = -19427.7315 Press = 378.5653 -Volume = 10667.7916 -SHAKE stats (type/ave/delta) on step 59000 - 3 0.999918 6.47955e-06 - 4 109.47 0.000783759 ----------------- Step 59000 ----- CPU = 154.8987 (sec) ---------------- -TotEng = -3375.7296 KinEng = 639.2839 Temp = 294.5968 -PotEng = -4015.0135 E_bond = 3.3796 E_angle = 3.8342 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.4038 -E_coul = 14642.0502 E_long = -19424.6813 Press = 268.9799 -Volume = 10930.4634 -SHAKE stats (type/ave/delta) on step 60000 - 3 1.00002 1.25012e-05 - 4 109.47 0.00143229 ----------------- Step 60000 ----- CPU = 157.4997 (sec) ---------------- -TotEng = -3322.6266 KinEng = 649.8620 Temp = 299.4715 -PotEng = -3972.4886 E_bond = 1.5503 E_angle = 2.6493 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.1032 -E_coul = 14658.8917 E_long = -19426.6831 Press = 1081.7507 -Volume = 10948.2669 -SHAKE stats (type/ave/delta) on step 61000 - 3 1.00001 4.93758e-06 - 4 109.47 0.000585531 ----------------- Step 61000 ----- CPU = 160.1273 (sec) ---------------- -TotEng = -3388.5065 KinEng = 656.3409 Temp = 302.4571 -PotEng = -4044.8474 E_bond = 3.3243 E_angle = 2.2779 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7150 -E_coul = 14651.2678 E_long = -19425.4323 Press = -1241.5478 -Volume = 10814.9521 -SHAKE stats (type/ave/delta) on step 62000 - 3 1.0001 1.71719e-05 - 4 109.47 0.0011541 ----------------- Step 62000 ----- CPU = 162.7826 (sec) ---------------- -TotEng = -3351.0531 KinEng = 669.4497 Temp = 308.4979 -PotEng = -4020.5028 E_bond = 1.1249 E_angle = 3.7056 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1083 -E_coul = 14657.9025 E_long = -19426.3442 Press = -104.0046 -Volume = 10883.2294 -SHAKE stats (type/ave/delta) on step 63000 - 3 1.00018 1.07642e-05 - 4 109.47 0.000958767 ----------------- Step 63000 ----- CPU = 165.4243 (sec) ---------------- -TotEng = -3418.1888 KinEng = 654.9394 Temp = 301.8113 -PotEng = -4073.1282 E_bond = 4.0956 E_angle = 1.8774 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7059 -E_coul = 14590.4760 E_long = -19427.2832 Press = -94.7912 -Volume = 10695.7099 -SHAKE stats (type/ave/delta) on step 64000 - 3 0.999986 3.80392e-06 - 4 109.47 0.000420677 ----------------- Step 64000 ----- CPU = 168.0512 (sec) ---------------- -TotEng = -3387.2986 KinEng = 633.6284 Temp = 291.9907 -PotEng = -4020.9270 E_bond = 0.9109 E_angle = 1.7528 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.8716 -E_coul = 14618.3466 E_long = -19422.8089 Press = 205.2014 -Volume = 11030.5887 -SHAKE stats (type/ave/delta) on step 65000 - 3 0.999964 8.20489e-06 - 4 109.47 0.000622986 ----------------- Step 65000 ----- CPU = 170.6882 (sec) ---------------- -TotEng = -3369.0294 KinEng = 661.8702 Temp = 305.0051 -PotEng = -4030.8995 E_bond = 2.4052 E_angle = 1.7713 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.9738 -E_coul = 14600.0378 E_long = -19426.0876 Press = 173.1189 -Volume = 10996.4288 -SHAKE stats (type/ave/delta) on step 66000 - 3 0.999945 4.26771e-06 - 4 109.47 0.000547614 ----------------- Step 66000 ----- CPU = 173.3528 (sec) ---------------- -TotEng = -3335.7846 KinEng = 673.1584 Temp = 310.2070 -PotEng = -4008.9430 E_bond = 1.9397 E_angle = 3.0989 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.5282 -E_coul = 14636.2122 E_long = -19423.7221 Press = 599.3666 -Volume = 10904.3438 -SHAKE stats (type/ave/delta) on step 67000 - 3 1.00001 5.73276e-06 - 4 109.47 0.000592413 ----------------- Step 67000 ----- CPU = 176.0789 (sec) ---------------- -TotEng = -3440.8561 KinEng = 626.8208 Temp = 288.8535 -PotEng = -4067.6769 E_bond = 2.9746 E_angle = 2.4107 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.6983 -E_coul = 14529.8754 E_long = -19424.6359 Press = 1189.0385 -Volume = 10844.9512 -SHAKE stats (type/ave/delta) on step 68000 - 3 1.00011 1.06156e-05 - 4 109.47 0.00110691 ----------------- Step 68000 ----- CPU = 178.7617 (sec) ---------------- -TotEng = -3366.5234 KinEng = 697.4409 Temp = 321.3970 -PotEng = -4063.9643 E_bond = 1.5244 E_angle = 2.7193 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.3795 -E_coul = 14596.5327 E_long = -19427.1203 Press = -177.3183 -Volume = 10902.5989 -SHAKE stats (type/ave/delta) on step 69000 - 3 0.999942 3.47618e-06 - 4 109.47 0.000404269 ----------------- Step 69000 ----- CPU = 181.3972 (sec) ---------------- -TotEng = -3418.7512 KinEng = 634.1870 Temp = 292.2481 -PotEng = -4052.9382 E_bond = 2.8544 E_angle = 2.6462 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.8322 -E_coul = 14608.4746 E_long = -19427.7456 Press = -589.4230 -Volume = 10935.9047 -SHAKE stats (type/ave/delta) on step 70000 - 3 1.00004 2.46466e-05 - 4 109.47 0.00152021 ----------------- Step 70000 ----- CPU = 184.0500 (sec) ---------------- -TotEng = -3401.0273 KinEng = 668.4989 Temp = 308.0598 -PotEng = -4069.5262 E_bond = 1.3368 E_angle = 2.2952 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.7010 -E_coul = 14551.1645 E_long = -19428.0237 Press = 786.4115 -Volume = 10652.2347 -SHAKE stats (type/ave/delta) on step 71000 - 3 0.999896 5.17772e-06 - 4 109.47 0.000509359 ----------------- Step 71000 ----- CPU = 186.6915 (sec) ---------------- -TotEng = -3360.3577 KinEng = 658.6766 Temp = 303.5335 -PotEng = -4019.0343 E_bond = 3.3417 E_angle = 1.9509 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.7386 -E_coul = 14588.5715 E_long = -19423.6370 Press = 1588.5661 -Volume = 10651.0552 -SHAKE stats (type/ave/delta) on step 72000 - 3 0.99994 4.31392e-06 - 4 109.47 0.00040157 ----------------- Step 72000 ----- CPU = 189.2975 (sec) ---------------- -TotEng = -3352.0099 KinEng = 658.9162 Temp = 303.6439 -PotEng = -4010.9261 E_bond = 1.1824 E_angle = 2.3798 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.4874 -E_coul = 14637.6948 E_long = -19425.6705 Press = 395.2583 -Volume = 11006.0797 -SHAKE stats (type/ave/delta) on step 73000 - 3 1.00009 4.79939e-06 - 4 109.47 0.000436209 ----------------- Step 73000 ----- CPU = 192.1042 (sec) ---------------- -TotEng = -3439.8566 KinEng = 634.4895 Temp = 292.3875 -PotEng = -4074.3461 E_bond = 1.8944 E_angle = 1.4278 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.3265 -E_coul = 14546.3502 E_long = -19429.3450 Press = 261.4613 -Volume = 10931.8966 -SHAKE stats (type/ave/delta) on step 74000 - 3 1.00004 6.0131e-06 - 4 109.47 0.000518345 ----------------- Step 74000 ----- CPU = 194.7270 (sec) ---------------- -TotEng = -3349.5286 KinEng = 638.2640 Temp = 294.1268 -PotEng = -3987.7926 E_bond = 0.7486 E_angle = 3.4311 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.7256 -E_coul = 14672.9325 E_long = -19426.6304 Press = 307.5973 -Volume = 11001.8880 -SHAKE stats (type/ave/delta) on step 75000 - 3 1.00003 4.07555e-06 - 4 109.47 0.000374302 ----------------- Step 75000 ----- CPU = 197.3754 (sec) ---------------- -TotEng = -3363.5483 KinEng = 652.5934 Temp = 300.7302 -PotEng = -4016.1417 E_bond = 2.5586 E_angle = 4.0672 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.4166 -E_coul = 14656.5755 E_long = -19427.7596 Press = 173.2964 -Volume = 10776.6601 -SHAKE stats (type/ave/delta) on step 76000 - 3 1.00006 3.45717e-06 - 4 109.47 0.000355553 ----------------- Step 76000 ----- CPU = 200.1320 (sec) ---------------- -TotEng = -3427.2183 KinEng = 618.3374 Temp = 284.9442 -PotEng = -4045.5557 E_bond = 2.5297 E_angle = 2.9763 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.1026 -E_coul = 14621.5988 E_long = -19425.7632 Press = -238.2817 -Volume = 10853.5506 -SHAKE stats (type/ave/delta) on step 77000 - 3 1.00005 7.61531e-06 - 4 109.47 0.000630387 ----------------- Step 77000 ----- CPU = 203.0633 (sec) ---------------- -TotEng = -3386.4716 KinEng = 625.6572 Temp = 288.3173 -PotEng = -4012.1288 E_bond = 0.4600 E_angle = 3.3531 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.9462 -E_coul = 14712.7319 E_long = -19426.6201 Press = -1190.3438 -Volume = 10960.7767 -SHAKE stats (type/ave/delta) on step 78000 - 3 0.999964 9.38968e-06 - 4 109.47 0.00115309 ----------------- Step 78000 ----- CPU = 205.9371 (sec) ---------------- -TotEng = -3374.2972 KinEng = 635.9392 Temp = 293.0555 -PotEng = -4010.2364 E_bond = 1.2092 E_angle = 2.2828 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.7779 -E_coul = 14657.7866 E_long = -19428.2928 Press = -153.1439 -Volume = 11135.3637 -SHAKE stats (type/ave/delta) on step 79000 - 3 1.00003 5.51086e-06 - 4 109.47 0.000490558 ----------------- Step 79000 ----- CPU = 208.6187 (sec) ---------------- -TotEng = -3320.6839 KinEng = 658.1642 Temp = 303.2973 -PotEng = -3978.8482 E_bond = 1.5637 E_angle = 2.2153 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.7483 -E_coul = 14649.3170 E_long = -19426.6924 Press = 1299.5509 -Volume = 10816.2243 -SHAKE stats (type/ave/delta) on step 80000 - 3 0.999939 6.44079e-06 - 4 109.47 0.000716989 ----------------- Step 80000 ----- CPU = 211.2484 (sec) ---------------- -TotEng = -3395.2736 KinEng = 643.2278 Temp = 296.4143 -PotEng = -4038.5014 E_bond = 1.3134 E_angle = 3.0985 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1310 -E_coul = 14650.8542 E_long = -19424.8985 Press = -706.8519 -Volume = 10866.5081 -SHAKE stats (type/ave/delta) on step 81000 - 3 0.999956 7.81353e-06 - 4 109.47 0.000754281 ----------------- Step 81000 ----- CPU = 213.8808 (sec) ---------------- -TotEng = -3402.1934 KinEng = 675.7147 Temp = 311.3850 -PotEng = -4077.9080 E_bond = 1.5571 E_angle = 4.0039 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.0038 -E_coul = 14583.6742 E_long = -19427.1471 Press = -37.8110 -Volume = 10832.1662 -SHAKE stats (type/ave/delta) on step 82000 - 3 1.00006 5.67215e-06 - 4 109.47 0.000485353 ----------------- Step 82000 ----- CPU = 216.6788 (sec) ---------------- -TotEng = -3394.3636 KinEng = 648.3988 Temp = 298.7972 -PotEng = -4042.7624 E_bond = 1.5081 E_angle = 3.0662 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0102 -E_coul = 14643.2218 E_long = -19428.5687 Press = -1021.4695 -Volume = 11050.4061 -SHAKE stats (type/ave/delta) on step 83000 - 3 1.00005 4.63117e-06 - 4 109.47 0.000440701 ----------------- Step 83000 ----- CPU = 219.4365 (sec) ---------------- -TotEng = -3343.4532 KinEng = 655.5761 Temp = 302.1047 -PotEng = -3999.0294 E_bond = 2.6100 E_angle = 3.8361 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3930 -E_coul = 14667.2516 E_long = -19427.1200 Press = -210.6635 -Volume = 11020.4491 -SHAKE stats (type/ave/delta) on step 84000 - 3 0.999924 8.64331e-06 - 4 109.47 0.000762706 ----------------- Step 84000 ----- CPU = 222.1769 (sec) ---------------- -TotEng = -3377.6259 KinEng = 617.8364 Temp = 284.7133 -PotEng = -3995.4623 E_bond = 1.0509 E_angle = 6.7609 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.6176 -E_coul = 14717.4032 E_long = -19425.2950 Press = -915.5246 -Volume = 10967.0732 -SHAKE stats (type/ave/delta) on step 85000 - 3 0.999942 4.55961e-06 - 4 109.47 0.000387568 ----------------- Step 85000 ----- CPU = 225.0715 (sec) ---------------- -TotEng = -3420.6557 KinEng = 630.6749 Temp = 290.6296 -PotEng = -4051.3305 E_bond = 0.9297 E_angle = 2.0687 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.2119 -E_coul = 14578.2589 E_long = -19425.7997 Press = 882.7440 -Volume = 10704.7988 -SHAKE stats (type/ave/delta) on step 86000 - 3 0.999968 6.64792e-06 - 4 109.47 0.000521531 ----------------- Step 86000 ----- CPU = 227.7922 (sec) ---------------- -TotEng = -3373.4223 KinEng = 653.5472 Temp = 301.1697 -PotEng = -4026.9695 E_bond = 1.9813 E_angle = 3.1495 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.9851 -E_coul = 14673.3911 E_long = -19425.4766 Press = -1321.0561 -Volume = 11086.5857 -SHAKE stats (type/ave/delta) on step 87000 - 3 0.999941 1.17869e-05 - 4 109.47 0.00101177 ----------------- Step 87000 ----- CPU = 230.3779 (sec) ---------------- -TotEng = -3390.7650 KinEng = 674.6837 Temp = 310.9099 -PotEng = -4065.4487 E_bond = 1.2054 E_angle = 4.1566 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.5030 -E_coul = 14574.9972 E_long = -19425.3108 Press = -81.8083 -Volume = 11119.0221 -SHAKE stats (type/ave/delta) on step 88000 - 3 1.0001 5.68647e-06 - 4 109.47 0.000574282 ----------------- Step 88000 ----- CPU = 233.0041 (sec) ---------------- -TotEng = -3355.0192 KinEng = 653.9939 Temp = 301.3756 -PotEng = -4009.0131 E_bond = 2.4597 E_angle = 2.9998 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.7011 -E_coul = 14698.5035 E_long = -19424.6773 Press = -673.4820 -Volume = 10831.3241 -SHAKE stats (type/ave/delta) on step 89000 - 3 1.00007 5.75698e-06 - 4 109.47 0.000489698 ----------------- Step 89000 ----- CPU = 235.8153 (sec) ---------------- -TotEng = -3377.4651 KinEng = 667.4331 Temp = 307.5686 -PotEng = -4044.8982 E_bond = 0.7376 E_angle = 1.8258 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.3639 -E_coul = 14588.4568 E_long = -19425.2823 Press = 590.3735 -Volume = 10873.4039 -SHAKE stats (type/ave/delta) on step 90000 - 3 0.999919 8.92467e-06 - 4 109.47 0.000621218 ----------------- Step 90000 ----- CPU = 238.5932 (sec) ---------------- -TotEng = -3404.1434 KinEng = 633.5668 Temp = 291.9623 -PotEng = -4037.7101 E_bond = 2.2581 E_angle = 4.4760 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.0562 -E_coul = 14630.1802 E_long = -19429.6806 Press = -255.1651 -Volume = 10864.3384 -SHAKE stats (type/ave/delta) on step 91000 - 3 1 4.57698e-06 - 4 109.47 0.000421596 ----------------- Step 91000 ----- CPU = 241.3182 (sec) ---------------- -TotEng = -3392.6748 KinEng = 666.3747 Temp = 307.0809 -PotEng = -4059.0496 E_bond = 1.9273 E_angle = 2.8640 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.5062 -E_coul = 14651.4888 E_long = -19426.8359 Press = -1045.3867 -Volume = 10988.1050 -SHAKE stats (type/ave/delta) on step 92000 - 3 0.999993 9.23607e-06 - 4 109.47 0.00103978 ----------------- Step 92000 ----- CPU = 244.0257 (sec) ---------------- -TotEng = -3413.8432 KinEng = 650.3486 Temp = 299.6957 -PotEng = -4064.1918 E_bond = 1.1902 E_angle = 3.0804 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.1772 -E_coul = 14631.1390 E_long = -19422.7785 Press = -1076.3904 -Volume = 10891.5031 -SHAKE stats (type/ave/delta) on step 93000 - 3 0.999961 9.44935e-06 - 4 109.47 0.000911104 ----------------- Step 93000 ----- CPU = 246.8412 (sec) ---------------- -TotEng = -3348.9231 KinEng = 659.8898 Temp = 304.0925 -PotEng = -4008.8129 E_bond = 1.9665 E_angle = 2.1032 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.2685 -E_coul = 14678.8382 E_long = -19423.9894 Press = -255.7221 -Volume = 10815.8548 -SHAKE stats (type/ave/delta) on step 94000 - 3 0.999997 3.69427e-06 - 4 109.47 0.000344292 ----------------- Step 94000 ----- CPU = 249.4722 (sec) ---------------- -TotEng = -3395.3386 KinEng = 639.2618 Temp = 294.5866 -PotEng = -4034.6004 E_bond = 0.8895 E_angle = 3.1548 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.0054 -E_coul = 14626.9655 E_long = -19424.6155 Press = -68.3007 -Volume = 10672.8364 -SHAKE stats (type/ave/delta) on step 95000 - 3 1.00005 1.02656e-05 - 4 109.47 0.00110504 ----------------- Step 95000 ----- CPU = 252.1551 (sec) ---------------- -TotEng = -3380.4835 KinEng = 617.1030 Temp = 284.3754 -PotEng = -3997.5865 E_bond = 1.9837 E_angle = 2.4767 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.1999 -E_coul = 14666.0365 E_long = -19428.2833 Press = 724.0764 -Volume = 10785.9308 -SHAKE stats (type/ave/delta) on step 96000 - 3 0.999943 5.09579e-06 - 4 109.47 0.000370181 ----------------- Step 96000 ----- CPU = 254.8050 (sec) ---------------- -TotEng = -3317.3454 KinEng = 662.6374 Temp = 305.3587 -PotEng = -3979.9828 E_bond = 0.6112 E_angle = 2.5669 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 652.1105 -E_coul = 14792.1610 E_long = -19427.4323 Press = -1475.5859 -Volume = 10748.2362 -SHAKE stats (type/ave/delta) on step 97000 - 3 0.999993 5.02593e-06 - 4 109.47 0.000600014 ----------------- Step 97000 ----- CPU = 257.5362 (sec) ---------------- -TotEng = -3331.3299 KinEng = 674.9615 Temp = 311.0379 -PotEng = -4006.2914 E_bond = 3.6121 E_angle = 0.5999 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.8764 -E_coul = 14658.0712 E_long = -19427.4510 Press = -2.1690 -Volume = 10804.5959 -SHAKE stats (type/ave/delta) on step 98000 - 3 1.0001 6.11417e-06 - 4 109.47 0.000600641 ----------------- Step 98000 ----- CPU = 260.1776 (sec) ---------------- -TotEng = -3374.9870 KinEng = 630.8880 Temp = 290.7278 -PotEng = -4005.8750 E_bond = 1.4154 E_angle = 2.5997 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.4118 -E_coul = 14639.0965 E_long = -19426.3984 Press = 552.4966 -Volume = 10732.7575 -SHAKE stats (type/ave/delta) on step 99000 - 3 1.0001 3.57458e-06 - 4 109.47 0.000393725 ----------------- Step 99000 ----- CPU = 262.8265 (sec) ---------------- -TotEng = -3405.5589 KinEng = 607.4051 Temp = 279.9063 -PotEng = -4012.9640 E_bond = 3.4176 E_angle = 1.6841 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.9921 -E_coul = 14621.7786 E_long = -19427.8364 Press = 875.5047 -Volume = 10805.4416 -SHAKE stats (type/ave/delta) on step 100000 - 3 1 6.34833e-06 - 4 109.47 0.000543355 ----------------- Step 100000 ----- CPU = 265.5730 (sec) ---------------- -TotEng = -3346.1107 KinEng = 688.1627 Temp = 317.1213 -PotEng = -4034.2734 E_bond = 1.8054 E_angle = 2.0614 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.5936 -E_coul = 14631.9176 E_long = -19426.6514 Press = 275.7060 -Volume = 10827.0828 -SHAKE stats (type/ave/delta) on step 101000 - 3 0.999958 9.75043e-06 - 4 109.47 0.00100928 ----------------- Step 101000 ----- CPU = 268.2759 (sec) ---------------- -TotEng = -3320.7202 KinEng = 691.2906 Temp = 318.5627 -PotEng = -4012.0107 E_bond = 2.8473 E_angle = 2.6955 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.5111 -E_coul = 14695.9213 E_long = -19424.9860 Press = -913.2592 -Volume = 10884.8973 -SHAKE stats (type/ave/delta) on step 102000 - 3 0.999924 3.96696e-06 - 4 109.47 0.000388507 ----------------- Step 102000 ----- CPU = 270.8730 (sec) ---------------- -TotEng = -3360.1975 KinEng = 632.4022 Temp = 291.4256 -PotEng = -3992.5998 E_bond = 1.7333 E_angle = 2.3837 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.7290 -E_coul = 14685.2709 E_long = -19424.7166 Press = -460.7024 -Volume = 11188.9288 -SHAKE stats (type/ave/delta) on step 103000 - 3 0.999992 4.07817e-06 - 4 109.47 0.000366225 ----------------- Step 103000 ----- CPU = 273.4662 (sec) ---------------- -TotEng = -3358.2107 KinEng = 660.7017 Temp = 304.4667 -PotEng = -4018.9123 E_bond = 1.8305 E_angle = 1.9810 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.0552 -E_coul = 14665.1351 E_long = -19427.9141 Press = 128.1441 -Volume = 10866.8461 -SHAKE stats (type/ave/delta) on step 104000 - 3 0.999933 4.67942e-06 - 4 109.47 0.000489474 ----------------- Step 104000 ----- CPU = 276.1786 (sec) ---------------- -TotEng = -3379.3926 KinEng = 657.5700 Temp = 303.0235 -PotEng = -4036.9625 E_bond = 2.3207 E_angle = 1.8067 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.8867 -E_coul = 14615.0270 E_long = -19425.0036 Press = 41.8992 -Volume = 10967.6324 -SHAKE stats (type/ave/delta) on step 105000 - 3 1.00003 9.74108e-06 - 4 109.47 0.000661431 ----------------- Step 105000 ----- CPU = 278.8208 (sec) ---------------- -TotEng = -3389.9416 KinEng = 656.7131 Temp = 302.6286 -PotEng = -4046.6547 E_bond = 1.5040 E_angle = 4.6141 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.6613 -E_coul = 14554.0340 E_long = -19427.4680 Press = 880.1821 -Volume = 10965.5740 -SHAKE stats (type/ave/delta) on step 106000 - 3 1.00004 9.06195e-06 - 4 109.47 0.000545508 ----------------- Step 106000 ----- CPU = 281.4873 (sec) ---------------- -TotEng = -3355.7981 KinEng = 642.1175 Temp = 295.9026 -PotEng = -3997.9156 E_bond = 1.1190 E_angle = 3.3662 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.3415 -E_coul = 14655.7359 E_long = -19428.4781 Press = 431.3961 -Volume = 11000.5523 -SHAKE stats (type/ave/delta) on step 107000 - 3 1.00005 1.01704e-05 - 4 109.47 0.000534361 ----------------- Step 107000 ----- CPU = 284.1219 (sec) ---------------- -TotEng = -3377.9159 KinEng = 671.1306 Temp = 309.2725 -PotEng = -4049.0465 E_bond = 2.3071 E_angle = 2.7495 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.9337 -E_coul = 14624.1709 E_long = -19427.2077 Press = -516.5407 -Volume = 10791.0779 -SHAKE stats (type/ave/delta) on step 108000 - 3 1.00002 5.03185e-06 - 4 109.47 0.000411246 ----------------- Step 108000 ----- CPU = 286.8437 (sec) ---------------- -TotEng = -3387.7523 KinEng = 626.8046 Temp = 288.8461 -PotEng = -4014.5569 E_bond = 0.4732 E_angle = 3.9657 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.0379 -E_coul = 14668.1493 E_long = -19427.1830 Press = -229.2061 -Volume = 10769.5355 -SHAKE stats (type/ave/delta) on step 109000 - 3 1.0001 1.09183e-05 - 4 109.47 0.00088019 ----------------- Step 109000 ----- CPU = 289.5405 (sec) ---------------- -TotEng = -3351.4333 KinEng = 656.5031 Temp = 302.5318 -PotEng = -4007.9363 E_bond = 2.1811 E_angle = 2.5585 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.8161 -E_coul = 14647.5021 E_long = -19426.9942 Press = 708.2979 -Volume = 10798.3824 -SHAKE stats (type/ave/delta) on step 110000 - 3 0.999977 7.70065e-06 - 4 109.47 0.000655772 ----------------- Step 110000 ----- CPU = 292.3268 (sec) ---------------- -TotEng = -3406.7131 KinEng = 633.8626 Temp = 292.0986 -PotEng = -4040.5757 E_bond = 1.7069 E_angle = 1.1859 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.0582 -E_coul = 14640.3143 E_long = -19424.8410 Press = -249.6669 -Volume = 10921.7354 -SHAKE stats (type/ave/delta) on step 111000 - 3 0.999887 6.22333e-06 - 4 109.47 0.00057427 ----------------- Step 111000 ----- CPU = 295.0368 (sec) ---------------- -TotEng = -3313.7478 KinEng = 647.8253 Temp = 298.5329 -PotEng = -3961.5732 E_bond = 1.6624 E_angle = 2.7626 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.6366 -E_coul = 14743.4107 E_long = -19424.0454 Press = -791.6241 -Volume = 10979.9507 -SHAKE stats (type/ave/delta) on step 112000 - 3 0.999932 8.31208e-06 - 4 109.47 0.000599225 ----------------- Step 112000 ----- CPU = 297.8227 (sec) ---------------- -TotEng = -3301.4363 KinEng = 641.9312 Temp = 295.8168 -PotEng = -3943.3675 E_bond = 1.5136 E_angle = 2.1112 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6920 -E_coul = 14750.4408 E_long = -19424.1251 Press = 39.2827 -Volume = 10888.2831 -SHAKE stats (type/ave/delta) on step 113000 - 3 0.999986 6.8944e-06 - 4 109.47 0.000521145 ----------------- Step 113000 ----- CPU = 300.4435 (sec) ---------------- -TotEng = -3267.9671 KinEng = 682.9524 Temp = 314.7203 -PotEng = -3950.9195 E_bond = 2.0018 E_angle = 3.3413 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.2256 -E_coul = 14724.3988 E_long = -19425.8870 Press = 600.2555 -Volume = 10989.5288 -SHAKE stats (type/ave/delta) on step 114000 - 3 1.00002 4.08105e-06 - 4 109.47 0.000490995 ----------------- Step 114000 ----- CPU = 303.0168 (sec) ---------------- -TotEng = -3398.6827 KinEng = 620.3246 Temp = 285.8600 -PotEng = -4019.0073 E_bond = 0.4891 E_angle = 3.0852 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.1659 -E_coul = 14600.3313 E_long = -19426.0787 Press = 912.4412 -Volume = 10811.4510 -SHAKE stats (type/ave/delta) on step 115000 - 3 0.9999 3.55014e-06 - 4 109.47 0.000381398 ----------------- Step 115000 ----- CPU = 305.6983 (sec) ---------------- -TotEng = -3329.9589 KinEng = 653.5989 Temp = 301.1935 -PotEng = -3983.5578 E_bond = 1.1400 E_angle = 2.9414 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7836 -E_coul = 14676.7002 E_long = -19427.1231 Press = 124.2283 -Volume = 10958.9467 -SHAKE stats (type/ave/delta) on step 116000 - 3 1.00005 8.98428e-06 - 4 109.47 0.000995179 ----------------- Step 116000 ----- CPU = 308.4332 (sec) ---------------- -TotEng = -3379.6233 KinEng = 643.3188 Temp = 296.4562 -PotEng = -4022.9421 E_bond = 1.6436 E_angle = 2.8128 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.6813 -E_coul = 14713.5662 E_long = -19424.6460 Press = -1710.5117 -Volume = 10960.6980 -SHAKE stats (type/ave/delta) on step 117000 - 3 1.00008 7.25463e-06 - 4 109.47 0.000619621 ----------------- Step 117000 ----- CPU = 311.3099 (sec) ---------------- -TotEng = -3349.8843 KinEng = 667.3861 Temp = 307.5470 -PotEng = -4017.2704 E_bond = 2.5143 E_angle = 2.3361 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.4128 -E_coul = 14696.0768 E_long = -19424.6104 Press = -632.4125 -Volume = 10723.4467 -SHAKE stats (type/ave/delta) on step 118000 - 3 1.00001 6.21526e-06 - 4 109.47 0.000593146 ----------------- Step 118000 ----- CPU = 314.3011 (sec) ---------------- -TotEng = -3406.2779 KinEng = 634.8283 Temp = 292.5436 -PotEng = -4041.1062 E_bond = 1.1933 E_angle = 1.5277 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.3129 -E_coul = 14648.7043 E_long = -19425.8443 Press = -475.8572 -Volume = 10734.7578 -SHAKE stats (type/ave/delta) on step 119000 - 3 1.00004 6.7095e-06 - 4 109.47 0.000540632 ----------------- Step 119000 ----- CPU = 317.2081 (sec) ---------------- -TotEng = -3330.6035 KinEng = 654.5454 Temp = 301.6297 -PotEng = -3985.1488 E_bond = 2.2448 E_angle = 4.6920 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.6773 -E_coul = 14737.6278 E_long = -19427.3907 Press = -1264.6439 -Volume = 11132.0544 -SHAKE stats (type/ave/delta) on step 120000 - 3 0.99999 4.47879e-06 - 4 109.47 0.000508963 ----------------- Step 120000 ----- CPU = 320.0775 (sec) ---------------- -TotEng = -3442.8330 KinEng = 618.9082 Temp = 285.2073 -PotEng = -4061.7412 E_bond = 4.3661 E_angle = 1.8766 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.9608 -E_coul = 14564.5869 E_long = -19423.5316 Press = 53.2827 -Volume = 10864.4840 -SHAKE stats (type/ave/delta) on step 121000 - 3 0.999956 5.18922e-06 - 4 109.47 0.000567087 ----------------- Step 121000 ----- CPU = 322.9101 (sec) ---------------- -TotEng = -3415.7995 KinEng = 627.4346 Temp = 289.1364 -PotEng = -4043.2341 E_bond = 0.4797 E_angle = 4.7607 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.3985 -E_coul = 14628.2566 E_long = -19428.1297 Press = -78.4261 -Volume = 10788.3560 -SHAKE stats (type/ave/delta) on step 122000 - 3 0.999985 6.44382e-06 - 4 109.47 0.000519064 ----------------- Step 122000 ----- CPU = 325.7318 (sec) ---------------- -TotEng = -3415.7611 KinEng = 648.2187 Temp = 298.7142 -PotEng = -4063.9799 E_bond = 2.8424 E_angle = 1.7026 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7401 -E_coul = 14610.1019 E_long = -19428.3668 Press = 120.9800 -Volume = 10696.6647 -SHAKE stats (type/ave/delta) on step 123000 - 3 0.999934 5.17907e-06 - 4 109.47 0.000378471 ----------------- Step 123000 ----- CPU = 328.5837 (sec) ---------------- -TotEng = -3345.5560 KinEng = 663.3087 Temp = 305.6680 -PotEng = -4008.8647 E_bond = 1.2056 E_angle = 4.0836 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.5457 -E_coul = 14713.7131 E_long = -19425.4127 Press = -1076.4443 -Volume = 10924.1895 -SHAKE stats (type/ave/delta) on step 124000 - 3 1.00007 4.49635e-06 - 4 109.47 0.00037348 ----------------- Step 124000 ----- CPU = 331.2349 (sec) ---------------- -TotEng = -3338.5408 KinEng = 683.1440 Temp = 314.8086 -PotEng = -4021.6848 E_bond = 1.7359 E_angle = 2.4354 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.5190 -E_coul = 14658.6743 E_long = -19426.0494 Press = 28.0730 -Volume = 10671.6423 -SHAKE stats (type/ave/delta) on step 125000 - 3 1.00004 6.35199e-06 - 4 109.47 0.000545153 ----------------- Step 125000 ----- CPU = 333.9375 (sec) ---------------- -TotEng = -3370.6699 KinEng = 674.1008 Temp = 310.6413 -PotEng = -4044.7706 E_bond = 2.3162 E_angle = 2.8554 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.4876 -E_coul = 14612.9861 E_long = -19425.4160 Press = 100.8949 -Volume = 10943.1271 -SHAKE stats (type/ave/delta) on step 126000 - 3 0.999944 6.87067e-06 - 4 109.47 0.00053289 ----------------- Step 126000 ----- CPU = 336.7304 (sec) ---------------- -TotEng = -3323.2191 KinEng = 660.9310 Temp = 304.5723 -PotEng = -3984.1501 E_bond = 0.8335 E_angle = 4.1641 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.0585 -E_coul = 14633.7881 E_long = -19425.9943 Press = 859.2519 -Volume = 11378.0758 -SHAKE stats (type/ave/delta) on step 127000 - 3 0.999929 6.46551e-06 - 4 109.47 0.00082663 ----------------- Step 127000 ----- CPU = 339.3748 (sec) ---------------- -TotEng = -3362.0241 KinEng = 632.7811 Temp = 291.6002 -PotEng = -3994.8051 E_bond = 2.2938 E_angle = 1.7599 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.1834 -E_coul = 14724.8193 E_long = -19427.8616 Press = -1515.5942 -Volume = 11138.8485 -SHAKE stats (type/ave/delta) on step 128000 - 3 1.00013 4.80045e-06 - 4 109.47 0.000381866 ----------------- Step 128000 ----- CPU = 342.1452 (sec) ---------------- -TotEng = -3357.6753 KinEng = 661.8608 Temp = 305.0008 -PotEng = -4019.5361 E_bond = 1.1772 E_angle = 4.6809 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.5589 -E_coul = 14665.2565 E_long = -19428.2096 Press = 73.9158 -Volume = 10686.8641 -SHAKE stats (type/ave/delta) on step 129000 - 3 1.00018 1.06662e-05 - 4 109.47 0.000613803 ----------------- Step 129000 ----- CPU = 344.7805 (sec) ---------------- -TotEng = -3358.1818 KinEng = 682.5883 Temp = 314.5525 -PotEng = -4040.7701 E_bond = 3.6734 E_angle = 3.6318 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.4828 -E_coul = 14615.3678 E_long = -19424.9259 Press = 381.5139 -Volume = 10820.1274 -SHAKE stats (type/ave/delta) on step 130000 - 3 1.00002 5.36363e-06 - 4 109.47 0.000405371 ----------------- Step 130000 ----- CPU = 347.4900 (sec) ---------------- -TotEng = -3378.4001 KinEng = 659.4613 Temp = 303.8951 -PotEng = -4037.8615 E_bond = 0.9082 E_angle = 2.8692 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.7512 -E_coul = 14628.6484 E_long = -19424.0385 Press = -291.1292 -Volume = 11112.5701 -SHAKE stats (type/ave/delta) on step 131000 - 3 0.999988 8.0926e-06 - 4 109.47 0.000657268 ----------------- Step 131000 ----- CPU = 350.1895 (sec) ---------------- -TotEng = -3429.5247 KinEng = 643.1033 Temp = 296.3569 -PotEng = -4072.6281 E_bond = 2.0473 E_angle = 2.1413 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.2534 -E_coul = 14559.4722 E_long = -19427.5423 Press = -18.9800 -Volume = 11032.9974 -SHAKE stats (type/ave/delta) on step 132000 - 3 1.00015 3.49763e-06 - 4 109.47 0.000385887 ----------------- Step 132000 ----- CPU = 353.2725 (sec) ---------------- -TotEng = -3383.7891 KinEng = 686.5089 Temp = 316.3592 -PotEng = -4070.2981 E_bond = 1.9219 E_angle = 2.0924 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.6991 -E_coul = 14557.0171 E_long = -19425.0285 Press = 315.6446 -Volume = 10883.7388 -SHAKE stats (type/ave/delta) on step 133000 - 3 1.00004 3.69593e-06 - 4 109.47 0.000348453 ----------------- Step 133000 ----- CPU = 356.2753 (sec) ---------------- -TotEng = -3337.4646 KinEng = 667.8532 Temp = 307.7622 -PotEng = -4005.3178 E_bond = 1.7069 E_angle = 1.9351 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.3458 -E_coul = 14699.5887 E_long = -19426.8943 Press = -283.2529 -Volume = 10816.0350 -SHAKE stats (type/ave/delta) on step 134000 - 3 0.999974 5.99548e-06 - 4 109.47 0.000465003 ----------------- Step 134000 ----- CPU = 359.0202 (sec) ---------------- -TotEng = -3373.5368 KinEng = 618.7230 Temp = 285.1219 -PotEng = -3992.2599 E_bond = 1.8398 E_angle = 3.4368 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.9808 -E_coul = 14643.4081 E_long = -19428.9254 Press = 1246.0505 -Volume = 10779.3189 -SHAKE stats (type/ave/delta) on step 135000 - 3 1.00002 4.13937e-06 - 4 109.47 0.000411595 ----------------- Step 135000 ----- CPU = 361.7796 (sec) ---------------- -TotEng = -3363.4556 KinEng = 661.6909 Temp = 304.9225 -PotEng = -4025.1465 E_bond = 1.5801 E_angle = 1.7572 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.7870 -E_coul = 14696.1313 E_long = -19425.4021 Press = -1175.5696 -Volume = 10779.7557 -SHAKE stats (type/ave/delta) on step 136000 - 3 0.999976 1.51995e-05 - 4 109.47 0.00119235 ----------------- Step 136000 ----- CPU = 364.5081 (sec) ---------------- -TotEng = -3389.6739 KinEng = 656.8256 Temp = 302.6805 -PotEng = -4046.4995 E_bond = 1.4331 E_angle = 2.9525 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7374 -E_coul = 14641.9217 E_long = -19427.5442 Press = -872.5856 -Volume = 10846.5669 -SHAKE stats (type/ave/delta) on step 137000 - 3 0.99995 2.03168e-05 - 4 109.47 0.00129579 ----------------- Step 137000 ----- CPU = 367.2619 (sec) ---------------- -TotEng = -3428.0700 KinEng = 687.8762 Temp = 316.9893 -PotEng = -4115.9461 E_bond = 1.6510 E_angle = 3.4230 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.6585 -E_coul = 14533.2879 E_long = -19427.9666 Press = -221.7399 -Volume = 10853.9156 -SHAKE stats (type/ave/delta) on step 138000 - 3 0.999987 8.77015e-06 - 4 109.47 0.000627326 ----------------- Step 138000 ----- CPU = 369.9129 (sec) ---------------- -TotEng = -3406.3525 KinEng = 654.7538 Temp = 301.7257 -PotEng = -4061.1063 E_bond = 1.5898 E_angle = 2.0415 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.0381 -E_coul = 14572.7408 E_long = -19427.5164 Press = 706.4525 -Volume = 10942.1726 -SHAKE stats (type/ave/delta) on step 139000 - 3 0.99981 9.86914e-06 - 4 109.47 0.00068237 ----------------- Step 139000 ----- CPU = 372.8842 (sec) ---------------- -TotEng = -3375.2413 KinEng = 644.6377 Temp = 297.0640 -PotEng = -4019.8790 E_bond = 2.4068 E_angle = 1.8674 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.7554 -E_coul = 14619.9077 E_long = -19427.8163 Press = 307.8156 -Volume = 11022.8102 -SHAKE stats (type/ave/delta) on step 140000 - 3 1.00007 5.57993e-06 - 4 109.47 0.00065539 ----------------- Step 140000 ----- CPU = 375.6496 (sec) ---------------- -TotEng = -3370.5928 KinEng = 651.5803 Temp = 300.2633 -PotEng = -4022.1731 E_bond = 3.1117 E_angle = 2.1337 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.9338 -E_coul = 14641.9196 E_long = -19428.2720 Press = -124.2331 -Volume = 10974.5091 -SHAKE stats (type/ave/delta) on step 141000 - 3 0.999946 8.4929e-06 - 4 109.47 0.000643171 ----------------- Step 141000 ----- CPU = 378.3183 (sec) ---------------- -TotEng = -3291.2257 KinEng = 689.1895 Temp = 317.5945 -PotEng = -3980.4152 E_bond = 1.1212 E_angle = 1.8123 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.2710 -E_coul = 14698.7490 E_long = -19428.3685 Press = 455.9190 -Volume = 10779.5200 -SHAKE stats (type/ave/delta) on step 142000 - 3 1.00001 5.9772e-06 - 4 109.47 0.000370058 ----------------- Step 142000 ----- CPU = 381.2325 (sec) ---------------- -TotEng = -3379.8594 KinEng = 664.1355 Temp = 306.0490 -PotEng = -4043.9949 E_bond = 2.1030 E_angle = 1.9707 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 863.1053 -E_coul = 14516.7823 E_long = -19427.9562 Press = 2193.8265 -Volume = 10722.6101 -SHAKE stats (type/ave/delta) on step 143000 - 3 0.999951 4.11623e-06 - 4 109.47 0.000427497 ----------------- Step 143000 ----- CPU = 384.1603 (sec) ---------------- -TotEng = -3371.6807 KinEng = 666.8739 Temp = 307.3109 -PotEng = -4038.5546 E_bond = 2.1659 E_angle = 3.1668 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.2073 -E_coul = 14673.5496 E_long = -19426.6442 Press = -1422.8905 -Volume = 10935.8200 -SHAKE stats (type/ave/delta) on step 144000 - 3 0.999961 4.77634e-06 - 4 109.47 0.000402963 ----------------- Step 144000 ----- CPU = 387.0489 (sec) ---------------- -TotEng = -3350.4465 KinEng = 636.9885 Temp = 293.5391 -PotEng = -3987.4351 E_bond = 3.8659 E_angle = 2.0721 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.4784 -E_coul = 14713.0657 E_long = -19427.9172 Press = -639.6664 -Volume = 11058.0557 -SHAKE stats (type/ave/delta) on step 145000 - 3 0.999993 1.13608e-05 - 4 109.47 0.00133828 ----------------- Step 145000 ----- CPU = 389.7413 (sec) ---------------- -TotEng = -3377.3848 KinEng = 682.5519 Temp = 314.5357 -PotEng = -4059.9367 E_bond = 3.5902 E_angle = 3.6349 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.1600 -E_coul = 14673.6725 E_long = -19425.9943 Press = -1544.9812 -Volume = 10997.2975 -SHAKE stats (type/ave/delta) on step 146000 - 3 1.00003 3.99936e-06 - 4 109.47 0.000387849 ----------------- Step 146000 ----- CPU = 392.5747 (sec) ---------------- -TotEng = -3417.9086 KinEng = 639.9480 Temp = 294.9029 -PotEng = -4057.8566 E_bond = 1.6406 E_angle = 3.0176 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.1812 -E_coul = 14581.3464 E_long = -19427.0424 Press = 222.9908 -Volume = 10906.2472 -SHAKE stats (type/ave/delta) on step 147000 - 3 0.999943 7.13808e-06 - 4 109.47 0.000723486 ----------------- Step 147000 ----- CPU = 395.2999 (sec) ---------------- -TotEng = -3369.2805 KinEng = 631.8285 Temp = 291.1612 -PotEng = -4001.1090 E_bond = 4.0832 E_angle = 2.4505 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.1684 -E_coul = 14693.6599 E_long = -19425.4709 Press = -680.9861 -Volume = 10877.2286 -SHAKE stats (type/ave/delta) on step 148000 - 3 0.999986 8.64489e-06 - 4 109.47 0.000659253 ----------------- Step 148000 ----- CPU = 397.9674 (sec) ---------------- -TotEng = -3355.8839 KinEng = 621.5778 Temp = 286.4374 -PotEng = -3977.4617 E_bond = 1.7865 E_angle = 2.4882 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6252 -E_coul = 14716.9642 E_long = -19425.3258 Press = -633.1282 -Volume = 11075.9876 -SHAKE stats (type/ave/delta) on step 149000 - 3 1.00006 9.43381e-06 - 4 109.47 0.00100813 ----------------- Step 149000 ----- CPU = 400.6890 (sec) ---------------- -TotEng = -3365.3115 KinEng = 659.4356 Temp = 303.8832 -PotEng = -4024.7471 E_bond = 2.8351 E_angle = 1.7093 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.3608 -E_coul = 14632.5495 E_long = -19425.2019 Press = 451.3653 -Volume = 11032.3816 -SHAKE stats (type/ave/delta) on step 150000 - 3 1.00005 1.1656e-05 - 4 109.47 0.000834739 ----------------- Step 150000 ----- CPU = 403.5256 (sec) ---------------- -TotEng = -3372.0613 KinEng = 645.3979 Temp = 297.4143 -PotEng = -4017.4593 E_bond = 1.1112 E_angle = 3.2125 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.2504 -E_coul = 14609.1163 E_long = -19425.1495 Press = 1395.1014 -Volume = 10554.6642 -SHAKE stats (type/ave/delta) on step 151000 - 3 0.999986 6.55751e-06 - 4 109.47 0.000493494 ----------------- Step 151000 ----- CPU = 406.2357 (sec) ---------------- -TotEng = -3352.3072 KinEng = 628.6637 Temp = 289.7028 -PotEng = -3980.9709 E_bond = 2.8524 E_angle = 3.6022 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.2115 -E_coul = 14740.1313 E_long = -19425.7683 Press = -1271.7873 -Volume = 10939.5162 -SHAKE stats (type/ave/delta) on step 152000 - 3 1.00007 4.03327e-06 - 4 109.47 0.000371356 ----------------- Step 152000 ----- CPU = 409.0747 (sec) ---------------- -TotEng = -3423.4855 KinEng = 655.1855 Temp = 301.9247 -PotEng = -4078.6710 E_bond = 3.5756 E_angle = 1.7157 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.4040 -E_coul = 14587.9164 E_long = -19427.2827 Press = 241.3812 -Volume = 10656.9983 -SHAKE stats (type/ave/delta) on step 153000 - 3 1.00002 4.53223e-06 - 4 109.47 0.000400022 ----------------- Step 153000 ----- CPU = 411.9609 (sec) ---------------- -TotEng = -3381.0745 KinEng = 614.7305 Temp = 283.2821 -PotEng = -3995.8050 E_bond = 1.8190 E_angle = 2.9666 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.1952 -E_coul = 14688.4997 E_long = -19428.2854 Press = 247.6884 -Volume = 10857.3590 -SHAKE stats (type/ave/delta) on step 154000 - 3 1.0001 6.83716e-06 - 4 109.47 0.000623559 ----------------- Step 154000 ----- CPU = 414.6903 (sec) ---------------- -TotEng = -3361.4219 KinEng = 650.6532 Temp = 299.8361 -PotEng = -4012.0751 E_bond = 4.2423 E_angle = 1.5985 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5429 -E_coul = 14655.8870 E_long = -19427.3458 Press = -523.0040 -Volume = 10920.5870 -SHAKE stats (type/ave/delta) on step 155000 - 3 0.999997 7.02946e-06 - 4 109.47 0.000596335 ----------------- Step 155000 ----- CPU = 417.4456 (sec) ---------------- -TotEng = -3353.5890 KinEng = 635.8673 Temp = 293.0224 -PotEng = -3989.4563 E_bond = 2.3418 E_angle = 3.7916 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.6760 -E_coul = 14687.0423 E_long = -19425.3080 Press = -593.6722 -Volume = 11114.2123 -SHAKE stats (type/ave/delta) on step 156000 - 3 1.00011 8.89886e-06 - 4 109.47 0.000547156 ----------------- Step 156000 ----- CPU = 420.0834 (sec) ---------------- -TotEng = -3380.2941 KinEng = 628.7402 Temp = 289.7381 -PotEng = -4009.0344 E_bond = 2.2767 E_angle = 2.4149 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.6172 -E_coul = 14705.3149 E_long = -19424.6581 Press = -446.9024 -Volume = 10781.2952 -SHAKE stats (type/ave/delta) on step 157000 - 3 1.00009 5.92434e-06 - 4 109.47 0.000565754 ----------------- Step 157000 ----- CPU = 422.9789 (sec) ---------------- -TotEng = -3435.9687 KinEng = 627.6128 Temp = 289.2185 -PotEng = -4063.5815 E_bond = 3.0157 E_angle = 2.6178 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 834.9417 -E_coul = 14522.8107 E_long = -19426.9673 Press = 1013.3351 -Volume = 10776.0127 -SHAKE stats (type/ave/delta) on step 158000 - 3 1.00005 4.20791e-06 - 4 109.47 0.000381158 ----------------- Step 158000 ----- CPU = 425.6927 (sec) ---------------- -TotEng = -3379.7184 KinEng = 648.8150 Temp = 298.9890 -PotEng = -4028.5335 E_bond = 2.9997 E_angle = 1.8548 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.2065 -E_coul = 14652.1738 E_long = -19427.7683 Press = -193.3698 -Volume = 10906.2167 -SHAKE stats (type/ave/delta) on step 159000 - 3 0.999969 5.32216e-06 - 4 109.47 0.000562685 ----------------- Step 159000 ----- CPU = 428.3532 (sec) ---------------- -TotEng = -3353.2309 KinEng = 639.3670 Temp = 294.6351 -PotEng = -3992.5980 E_bond = 0.5142 E_angle = 2.5489 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.7285 -E_coul = 14730.3839 E_long = -19427.7734 Press = -573.8228 -Volume = 10628.5532 -SHAKE stats (type/ave/delta) on step 160000 - 3 0.999968 8.31908e-06 - 4 109.47 0.000652333 ----------------- Step 160000 ----- CPU = 431.0408 (sec) ---------------- -TotEng = -3333.4727 KinEng = 652.6074 Temp = 300.7366 -PotEng = -3986.0801 E_bond = 2.1708 E_angle = 2.4117 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.1075 -E_coul = 14751.5013 E_long = -19427.2713 Press = -1179.1525 -Volume = 11000.6405 -SHAKE stats (type/ave/delta) on step 161000 - 3 0.99998 4.39529e-06 - 4 109.47 0.000399309 ----------------- Step 161000 ----- CPU = 433.8322 (sec) ---------------- -TotEng = -3339.4330 KinEng = 655.6326 Temp = 302.1307 -PotEng = -3995.0656 E_bond = 0.9736 E_angle = 3.3228 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.9033 -E_coul = 14727.3481 E_long = -19427.6135 Press = -848.9278 -Volume = 10836.7889 -SHAKE stats (type/ave/delta) on step 162000 - 3 0.999933 5.08337e-06 - 4 109.47 0.000350185 ----------------- Step 162000 ----- CPU = 436.5806 (sec) ---------------- -TotEng = -3330.0537 KinEng = 657.3796 Temp = 302.9358 -PotEng = -3987.4334 E_bond = 1.4164 E_angle = 4.8044 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.0884 -E_coul = 14685.2199 E_long = -19427.9624 Press = 49.4572 -Volume = 10954.4840 -SHAKE stats (type/ave/delta) on step 163000 - 3 1.00012 6.44118e-06 - 4 109.47 0.00074369 ----------------- Step 163000 ----- CPU = 439.2983 (sec) ---------------- -TotEng = -3407.7679 KinEng = 633.5134 Temp = 291.9377 -PotEng = -4041.2814 E_bond = 2.8733 E_angle = 1.1808 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.0674 -E_coul = 14630.0700 E_long = -19426.4728 Press = -87.2625 -Volume = 10873.9200 -SHAKE stats (type/ave/delta) on step 164000 - 3 1.00003 6.48166e-06 - 4 109.47 0.000664267 ----------------- Step 164000 ----- CPU = 442.0506 (sec) ---------------- -TotEng = -3322.0333 KinEng = 643.9998 Temp = 296.7701 -PotEng = -3966.0332 E_bond = 4.4898 E_angle = 3.1618 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5772 -E_coul = 14700.5702 E_long = -19427.8322 Press = 831.6021 -Volume = 10866.0882 -SHAKE stats (type/ave/delta) on step 165000 - 3 1.00001 3.93236e-06 - 4 109.47 0.000449501 ----------------- Step 165000 ----- CPU = 444.7817 (sec) ---------------- -TotEng = -3393.6982 KinEng = 615.0758 Temp = 283.4412 -PotEng = -4008.7739 E_bond = 2.0709 E_angle = 2.6416 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.8116 -E_coul = 14652.5454 E_long = -19427.8435 Press = -75.8993 -Volume = 10924.2612 -SHAKE stats (type/ave/delta) on step 166000 - 3 0.999996 5.91194e-06 - 4 109.47 0.000447005 ----------------- Step 166000 ----- CPU = 447.3962 (sec) ---------------- -TotEng = -3376.5448 KinEng = 652.9278 Temp = 300.8842 -PotEng = -4029.4725 E_bond = 1.8926 E_angle = 2.6290 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.2323 -E_coul = 14617.8051 E_long = -19428.0316 Press = 236.9906 -Volume = 10960.3582 -SHAKE stats (type/ave/delta) on step 167000 - 3 1.00005 3.76938e-06 - 4 109.47 0.000388667 ----------------- Step 167000 ----- CPU = 450.0937 (sec) ---------------- -TotEng = -3373.9913 KinEng = 617.4918 Temp = 284.5545 -PotEng = -3991.4831 E_bond = 2.7943 E_angle = 1.8340 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.7605 -E_coul = 14686.1020 E_long = -19423.9738 Press = -425.8242 -Volume = 11038.8864 -SHAKE stats (type/ave/delta) on step 168000 - 3 0.999907 4.33557e-06 - 4 109.47 0.000383069 ----------------- Step 168000 ----- CPU = 452.8473 (sec) ---------------- -TotEng = -3363.5018 KinEng = 665.1492 Temp = 306.5162 -PotEng = -4028.6510 E_bond = 1.1644 E_angle = 1.6975 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.5175 -E_coul = 14697.7860 E_long = -19426.8165 Press = -1278.9612 -Volume = 11131.3703 -SHAKE stats (type/ave/delta) on step 169000 - 3 1.00002 4.97369e-06 - 4 109.47 0.000434629 ----------------- Step 169000 ----- CPU = 455.5064 (sec) ---------------- -TotEng = -3377.9079 KinEng = 640.5726 Temp = 295.1907 -PotEng = -4018.4805 E_bond = 1.6589 E_angle = 2.1580 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.2395 -E_coul = 14627.9374 E_long = -19426.4742 Press = 96.6989 -Volume = 11077.0035 -SHAKE stats (type/ave/delta) on step 170000 - 3 1.00001 5.78692e-06 - 4 109.47 0.000483244 ----------------- Step 170000 ----- CPU = 458.1252 (sec) ---------------- -TotEng = -3338.2731 KinEng = 655.8057 Temp = 302.2105 -PotEng = -3994.0788 E_bond = 2.2357 E_angle = 3.4107 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.0731 -E_coul = 14638.9434 E_long = -19426.7417 Press = 794.4857 -Volume = 10794.2976 -SHAKE stats (type/ave/delta) on step 171000 - 3 1.00006 7.07009e-06 - 4 109.47 0.000924301 ----------------- Step 171000 ----- CPU = 460.7585 (sec) ---------------- -TotEng = -3305.8866 KinEng = 668.3384 Temp = 307.9858 -PotEng = -3974.2250 E_bond = 1.0807 E_angle = 1.7646 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.3534 -E_coul = 14769.0420 E_long = -19425.4656 Press = -1276.7946 -Volume = 11065.7186 -SHAKE stats (type/ave/delta) on step 172000 - 3 0.99996 3.95364e-06 - 4 109.47 0.000353638 ----------------- Step 172000 ----- CPU = 463.5928 (sec) ---------------- -TotEng = -3363.1039 KinEng = 643.0445 Temp = 296.3298 -PotEng = -4006.1484 E_bond = 1.7962 E_angle = 1.8910 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.5752 -E_coul = 14686.7726 E_long = -19428.1834 Press = -416.5240 -Volume = 10884.4825 -SHAKE stats (type/ave/delta) on step 173000 - 3 1.00003 5.20024e-06 - 4 109.47 0.00056618 ----------------- Step 173000 ----- CPU = 466.3750 (sec) ---------------- -TotEng = -3377.5190 KinEng = 664.3098 Temp = 306.1294 -PotEng = -4041.8288 E_bond = 0.7869 E_angle = 1.5847 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9011 -E_coul = 14643.2521 E_long = -19426.3536 Press = -470.3184 -Volume = 10829.1529 -SHAKE stats (type/ave/delta) on step 174000 - 3 1.00007 6.17601e-06 - 4 109.47 0.000541763 ----------------- Step 174000 ----- CPU = 469.1100 (sec) ---------------- -TotEng = -3346.4388 KinEng = 641.7005 Temp = 295.7104 -PotEng = -3988.1393 E_bond = 1.6157 E_angle = 2.1959 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.1302 -E_coul = 14716.1810 E_long = -19425.2622 Press = -464.8673 -Volume = 10808.5186 -SHAKE stats (type/ave/delta) on step 175000 - 3 0.999942 9.76348e-06 - 4 109.47 0.000757008 ----------------- Step 175000 ----- CPU = 471.7586 (sec) ---------------- -TotEng = -3370.5199 KinEng = 677.8838 Temp = 312.3846 -PotEng = -4048.4037 E_bond = 2.2774 E_angle = 2.0503 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 823.8302 -E_coul = 14551.1978 E_long = -19427.7595 Press = 1720.1195 -Volume = 10762.0388 -SHAKE stats (type/ave/delta) on step 176000 - 3 0.999951 4.01431e-06 - 4 109.47 0.000391613 ----------------- Step 176000 ----- CPU = 474.4980 (sec) ---------------- -TotEng = -3395.0487 KinEng = 623.0622 Temp = 287.1215 -PotEng = -4018.1109 E_bond = 1.8311 E_angle = 2.0131 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.9945 -E_coul = 14676.0988 E_long = -19425.0483 Press = -762.9634 -Volume = 10910.4495 -SHAKE stats (type/ave/delta) on step 177000 - 3 0.999903 9.7641e-06 - 4 109.47 0.000997781 ----------------- Step 177000 ----- CPU = 477.1504 (sec) ---------------- -TotEng = -3371.4552 KinEng = 645.6403 Temp = 297.5260 -PotEng = -4017.0955 E_bond = 0.8521 E_angle = 2.5315 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.6528 -E_coul = 14661.5382 E_long = -19427.6701 Press = -308.1974 -Volume = 10901.3713 -SHAKE stats (type/ave/delta) on step 178000 - 3 0.999953 4.56824e-06 - 4 109.47 0.00042514 ----------------- Step 178000 ----- CPU = 479.7721 (sec) ---------------- -TotEng = -3394.7202 KinEng = 646.5474 Temp = 297.9440 -PotEng = -4041.2676 E_bond = 1.2497 E_angle = 4.7739 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.2290 -E_coul = 14576.6110 E_long = -19427.1311 Press = 645.5633 -Volume = 10896.3343 -SHAKE stats (type/ave/delta) on step 179000 - 3 0.999988 8.43209e-06 - 4 109.47 0.000783634 ----------------- Step 179000 ----- CPU = 482.5557 (sec) ---------------- -TotEng = -3385.4973 KinEng = 637.8698 Temp = 293.9452 -PotEng = -4023.3671 E_bond = 1.9331 E_angle = 6.8388 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.9524 -E_coul = 14664.7976 E_long = -19426.8891 Press = -199.8012 -Volume = 10745.4131 -SHAKE stats (type/ave/delta) on step 180000 - 3 1.00004 6.25254e-06 - 4 109.47 0.00046821 ----------------- Step 180000 ----- CPU = 485.2667 (sec) ---------------- -TotEng = -3318.2557 KinEng = 681.3243 Temp = 313.9700 -PotEng = -3999.5800 E_bond = 1.7780 E_angle = 3.7285 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.3044 -E_coul = 14710.3571 E_long = -19423.7481 Press = -1059.5256 -Volume = 10887.2885 -SHAKE stats (type/ave/delta) on step 181000 - 3 0.999989 1.07809e-05 - 4 109.47 0.000895684 ----------------- Step 181000 ----- CPU = 487.9355 (sec) ---------------- -TotEng = -3395.3454 KinEng = 641.6428 Temp = 295.6839 -PotEng = -4036.9882 E_bond = 2.9585 E_angle = 3.3183 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.1329 -E_coul = 14573.5321 E_long = -19426.9301 Press = 1193.7288 -Volume = 10729.2331 -SHAKE stats (type/ave/delta) on step 182000 - 3 0.999946 4.13628e-06 - 4 109.47 0.000371361 ----------------- Step 182000 ----- CPU = 490.5662 (sec) ---------------- -TotEng = -3362.4384 KinEng = 662.3775 Temp = 305.2389 -PotEng = -4024.8159 E_bond = 0.8555 E_angle = 1.9308 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.2823 -E_coul = 14603.1148 E_long = -19425.9992 Press = 576.1145 -Volume = 11039.5230 -SHAKE stats (type/ave/delta) on step 183000 - 3 1.00002 4.27562e-06 - 4 109.47 0.000385011 ----------------- Step 183000 ----- CPU = 493.4171 (sec) ---------------- -TotEng = -3361.5848 KinEng = 661.6101 Temp = 304.8853 -PotEng = -4023.1949 E_bond = 1.2650 E_angle = 2.4729 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5377 -E_coul = 14627.0014 E_long = -19426.4718 Press = 167.6931 -Volume = 10934.1613 -SHAKE stats (type/ave/delta) on step 184000 - 3 0.999963 1.30021e-05 - 4 109.47 0.000619921 ----------------- Step 184000 ----- CPU = 496.2440 (sec) ---------------- -TotEng = -3373.6970 KinEng = 662.9535 Temp = 305.5043 -PotEng = -4036.6505 E_bond = 0.9444 E_angle = 3.1732 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.3006 -E_coul = 14627.7822 E_long = -19427.8510 Press = -30.6729 -Volume = 10950.7104 -SHAKE stats (type/ave/delta) on step 185000 - 3 1.00008 1.02884e-05 - 4 109.47 0.00078832 ----------------- Step 185000 ----- CPU = 499.0663 (sec) ---------------- -TotEng = -3400.8101 KinEng = 672.4821 Temp = 309.8953 -PotEng = -4073.2921 E_bond = 1.3212 E_angle = 5.0515 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.1626 -E_coul = 14599.6387 E_long = -19427.4661 Press = -550.1648 -Volume = 10928.4372 -SHAKE stats (type/ave/delta) on step 186000 - 3 1.00005 4.15971e-06 - 4 109.47 0.000391538 ----------------- Step 186000 ----- CPU = 501.8157 (sec) ---------------- -TotEng = -3304.2598 KinEng = 694.8653 Temp = 320.2100 -PotEng = -3999.1251 E_bond = 2.8176 E_angle = 4.9018 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.5250 -E_coul = 14708.6943 E_long = -19429.0638 Press = -989.7250 -Volume = 11094.2122 -SHAKE stats (type/ave/delta) on step 187000 - 3 0.999969 7.64152e-06 - 4 109.47 0.000895323 ----------------- Step 187000 ----- CPU = 504.4631 (sec) ---------------- -TotEng = -3377.1133 KinEng = 638.6116 Temp = 294.2870 -PotEng = -4015.7250 E_bond = 0.5813 E_angle = 2.4812 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.1515 -E_coul = 14600.8631 E_long = -19425.8019 Press = 1135.0901 -Volume = 10889.9822 -SHAKE stats (type/ave/delta) on step 188000 - 3 1.00001 3.78017e-06 - 4 109.47 0.000389119 ----------------- Step 188000 ----- CPU = 507.1283 (sec) ---------------- -TotEng = -3329.9609 KinEng = 637.2683 Temp = 293.6680 -PotEng = -3967.2293 E_bond = 1.4967 E_angle = 3.4782 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.7843 -E_coul = 14752.1647 E_long = -19428.1531 Press = -768.3641 -Volume = 10940.3950 -SHAKE stats (type/ave/delta) on step 189000 - 3 1.00005 4.92592e-06 - 4 109.47 0.000540343 ----------------- Step 189000 ----- CPU = 509.8728 (sec) ---------------- -TotEng = -3398.6350 KinEng = 650.3591 Temp = 299.7005 -PotEng = -4048.9941 E_bond = 1.0676 E_angle = 3.1053 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.9586 -E_coul = 14631.6659 E_long = -19427.7915 Press = -359.2644 -Volume = 10835.7133 -SHAKE stats (type/ave/delta) on step 190000 - 3 0.999941 8.63307e-06 - 4 109.47 0.000723237 ----------------- Step 190000 ----- CPU = 512.8169 (sec) ---------------- -TotEng = -3323.7825 KinEng = 663.4108 Temp = 305.7151 -PotEng = -3987.1933 E_bond = 0.7659 E_angle = 3.6121 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.4548 -E_coul = 14705.4457 E_long = -19426.4718 Press = -238.9480 -Volume = 10940.7827 -SHAKE stats (type/ave/delta) on step 191000 - 3 1.0001 6.34281e-06 - 4 109.47 0.0005577 ----------------- Step 191000 ----- CPU = 515.5991 (sec) ---------------- -TotEng = -3292.7114 KinEng = 678.8620 Temp = 312.8354 -PotEng = -3971.5734 E_bond = 0.7536 E_angle = 3.4007 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.8073 -E_coul = 14672.2922 E_long = -19423.8273 Press = 1114.6258 -Volume = 10874.2814 -SHAKE stats (type/ave/delta) on step 192000 - 3 1.00003 9.00344e-06 - 4 109.47 0.000940941 ----------------- Step 192000 ----- CPU = 518.3152 (sec) ---------------- -TotEng = -3359.5226 KinEng = 639.9688 Temp = 294.9125 -PotEng = -3999.4914 E_bond = 0.8429 E_angle = 1.4763 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.4395 -E_coul = 14693.7052 E_long = -19426.9554 Press = 0.4193 -Volume = 10792.0098 -SHAKE stats (type/ave/delta) on step 193000 - 3 1.00003 5.84508e-06 - 4 109.47 0.000487443 ----------------- Step 193000 ----- CPU = 521.0519 (sec) ---------------- -TotEng = -3335.6671 KinEng = 655.4853 Temp = 302.0628 -PotEng = -3991.1524 E_bond = 1.6197 E_angle = 3.1920 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.0264 -E_coul = 14718.5664 E_long = -19424.5569 Press = -323.3913 -Volume = 10622.8631 -SHAKE stats (type/ave/delta) on step 194000 - 3 0.999898 6.38948e-06 - 4 109.47 0.000460639 ----------------- Step 194000 ----- CPU = 523.9655 (sec) ---------------- -TotEng = -3467.5316 KinEng = 557.2290 Temp = 256.7840 -PotEng = -4024.7605 E_bond = 0.8470 E_angle = 2.0453 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.9009 -E_coul = 14651.3202 E_long = -19426.8740 Press = -278.8491 -Volume = 10844.3333 -SHAKE stats (type/ave/delta) on step 195000 - 3 1.00001 5.14763e-06 - 4 109.47 0.000432533 ----------------- Step 195000 ----- CPU = 526.6089 (sec) ---------------- -TotEng = -3349.7858 KinEng = 636.5689 Temp = 293.3457 -PotEng = -3986.3547 E_bond = 1.2910 E_angle = 4.0809 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2242 -E_coul = 14696.7134 E_long = -19427.6641 Press = 132.4606 -Volume = 10893.4614 -SHAKE stats (type/ave/delta) on step 196000 - 3 0.999987 9.26386e-06 - 4 109.47 0.000718391 ----------------- Step 196000 ----- CPU = 529.2163 (sec) ---------------- -TotEng = -3352.7923 KinEng = 632.6947 Temp = 291.5604 -PotEng = -3985.4870 E_bond = 0.5873 E_angle = 2.5906 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.6760 -E_coul = 14685.9011 E_long = -19427.2419 Press = 21.1804 -Volume = 10946.9854 -SHAKE stats (type/ave/delta) on step 197000 - 3 0.99992 5.6474e-06 - 4 109.47 0.000400746 ----------------- Step 197000 ----- CPU = 531.9337 (sec) ---------------- -TotEng = -3356.0615 KinEng = 654.6109 Temp = 301.6599 -PotEng = -4010.6724 E_bond = 0.6776 E_angle = 1.8038 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.0352 -E_coul = 14649.5723 E_long = -19425.7613 Press = 26.9283 -Volume = 11004.7911 -SHAKE stats (type/ave/delta) on step 198000 - 3 1.00002 8.12787e-06 - 4 109.47 0.000744766 ----------------- Step 198000 ----- CPU = 534.8083 (sec) ---------------- -TotEng = -3397.4897 KinEng = 615.2893 Temp = 283.5396 -PotEng = -4012.7790 E_bond = 2.0124 E_angle = 1.9538 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 656.9756 -E_coul = 14752.8215 E_long = -19426.5423 Press = -1977.0952 -Volume = 11078.4787 -SHAKE stats (type/ave/delta) on step 199000 - 3 0.999807 3.98721e-06 - 4 109.47 0.000373936 ----------------- Step 199000 ----- CPU = 537.7964 (sec) ---------------- -TotEng = -3338.5502 KinEng = 659.1323 Temp = 303.7435 -PotEng = -3997.6826 E_bond = 0.9539 E_angle = 1.9277 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.5096 -E_coul = 14690.5325 E_long = -19425.6062 Press = -301.3000 -Volume = 10886.7714 -SHAKE stats (type/ave/delta) on step 200000 - 3 0.999994 9.54421e-06 - 4 109.47 0.000541993 ----------------- Step 200000 ----- CPU = 540.4938 (sec) ---------------- -TotEng = -3366.0956 KinEng = 646.8846 Temp = 298.0994 -PotEng = -4012.9802 E_bond = 1.8631 E_angle = 2.5485 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.4461 -E_coul = 14640.0005 E_long = -19424.8384 Press = -3.7527 -Volume = 10904.1071 -SHAKE stats (type/ave/delta) on step 201000 - 3 0.999951 1.33726e-05 - 4 109.47 0.000999427 ----------------- Step 201000 ----- CPU = 543.1468 (sec) ---------------- -TotEng = -3368.9233 KinEng = 661.5114 Temp = 304.8398 -PotEng = -4030.4347 E_bond = 0.7795 E_angle = 3.3963 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.2235 -E_coul = 14628.6809 E_long = -19427.5149 Press = 608.9258 -Volume = 10714.4376 -SHAKE stats (type/ave/delta) on step 202000 - 3 1.00003 4.49564e-06 - 4 109.47 0.000389906 ----------------- Step 202000 ----- CPU = 545.8564 (sec) ---------------- -TotEng = -3443.4993 KinEng = 650.1136 Temp = 299.5874 -PotEng = -4093.6129 E_bond = 0.9766 E_angle = 5.1590 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4639 -E_coul = 14586.7047 E_long = -19427.9171 Press = -343.3081 -Volume = 10622.8927 -SHAKE stats (type/ave/delta) on step 203000 - 3 0.999959 7.86816e-06 - 4 109.47 0.00059428 ----------------- Step 203000 ----- CPU = 548.6608 (sec) ---------------- -TotEng = -3409.4996 KinEng = 630.7867 Temp = 290.6811 -PotEng = -4040.2862 E_bond = 1.5974 E_angle = 2.7746 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.5248 -E_coul = 14646.1462 E_long = -19428.3292 Press = -493.8111 -Volume = 10835.2578 -SHAKE stats (type/ave/delta) on step 204000 - 3 0.999925 7.38437e-06 - 4 109.47 0.00073607 ----------------- Step 204000 ----- CPU = 551.2892 (sec) ---------------- -TotEng = -3424.1147 KinEng = 615.4201 Temp = 283.5999 -PotEng = -4039.5349 E_bond = 1.3004 E_angle = 4.5981 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.2089 -E_coul = 14659.7998 E_long = -19428.4421 Press = -876.0502 -Volume = 10725.0829 -SHAKE stats (type/ave/delta) on step 205000 - 3 0.999992 7.097e-06 - 4 109.47 0.00084949 ----------------- Step 205000 ----- CPU = 553.9771 (sec) ---------------- -TotEng = -3394.2938 KinEng = 662.0040 Temp = 305.0668 -PotEng = -4056.2978 E_bond = 1.8025 E_angle = 1.3935 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1839 -E_coul = 14637.6110 E_long = -19428.2887 Press = -585.7493 -Volume = 10630.9755 -SHAKE stats (type/ave/delta) on step 206000 - 3 1.00003 6.01205e-06 - 4 109.47 0.000548425 ----------------- Step 206000 ----- CPU = 556.6323 (sec) ---------------- -TotEng = -3349.5518 KinEng = 646.4560 Temp = 297.9019 -PotEng = -3996.0078 E_bond = 1.8935 E_angle = 3.5169 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.2516 -E_coul = 14698.9180 E_long = -19427.5878 Press = -372.1601 -Volume = 10926.7190 -SHAKE stats (type/ave/delta) on step 207000 - 3 0.999847 1.33402e-05 - 4 109.47 0.000851291 ----------------- Step 207000 ----- CPU = 559.3707 (sec) ---------------- -TotEng = -3361.2665 KinEng = 636.1808 Temp = 293.1669 -PotEng = -3997.4472 E_bond = 1.5496 E_angle = 2.6414 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.0005 -E_coul = 14743.6321 E_long = -19427.2709 Press = -1096.3571 -Volume = 10993.7358 -SHAKE stats (type/ave/delta) on step 208000 - 3 1.00007 1.44102e-05 - 4 109.47 0.000867543 ----------------- Step 208000 ----- CPU = 562.2061 (sec) ---------------- -TotEng = -3367.0955 KinEng = 656.6634 Temp = 302.6057 -PotEng = -4023.7588 E_bond = 3.6895 E_angle = 1.3685 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.1320 -E_coul = 14625.8529 E_long = -19426.8018 Press = -159.2503 -Volume = 10922.3491 -SHAKE stats (type/ave/delta) on step 209000 - 3 0.999943 1.33272e-05 - 4 109.47 0.00109738 ----------------- Step 209000 ----- CPU = 564.9277 (sec) ---------------- -TotEng = -3414.4782 KinEng = 629.2757 Temp = 289.9848 -PotEng = -4043.7539 E_bond = 1.3374 E_angle = 1.2171 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.2434 -E_coul = 14569.3449 E_long = -19426.8966 Press = 785.7417 -Volume = 10866.9167 -SHAKE stats (type/ave/delta) on step 210000 - 3 1.00003 3.63631e-06 - 4 109.47 0.0003615 ----------------- Step 210000 ----- CPU = 567.7708 (sec) ---------------- -TotEng = -3381.2057 KinEng = 614.3647 Temp = 283.1135 -PotEng = -3995.5704 E_bond = 2.8346 E_angle = 2.3873 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.3269 -E_coul = 14650.0700 E_long = -19427.1892 Press = 1030.6124 -Volume = 10769.1034 -SHAKE stats (type/ave/delta) on step 211000 - 3 1.00001 7.43308e-06 - 4 109.47 0.000676594 ----------------- Step 211000 ----- CPU = 570.5327 (sec) ---------------- -TotEng = -3331.9003 KinEng = 650.1623 Temp = 299.6099 -PotEng = -3982.0626 E_bond = 0.3667 E_angle = 2.5070 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.8321 -E_coul = 14684.3200 E_long = -19426.0884 Press = 770.3359 -Volume = 10820.9270 -SHAKE stats (type/ave/delta) on step 212000 - 3 1.00003 1.06166e-05 - 4 109.47 0.000991599 ----------------- Step 212000 ----- CPU = 573.2611 (sec) ---------------- -TotEng = -3393.0383 KinEng = 645.1249 Temp = 297.2885 -PotEng = -4038.1632 E_bond = 1.4358 E_angle = 1.7602 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.6881 -E_coul = 14666.0179 E_long = -19427.0653 Press = -1017.9279 -Volume = 10854.2166 -SHAKE stats (type/ave/delta) on step 213000 - 3 1.00001 6.21906e-06 - 4 109.47 0.000533774 ----------------- Step 213000 ----- CPU = 575.9615 (sec) ---------------- -TotEng = -3369.7226 KinEng = 630.0069 Temp = 290.3218 -PotEng = -3999.7296 E_bond = 0.7624 E_angle = 2.5867 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8231 -E_coul = 14667.9781 E_long = -19424.8799 Press = -252.2961 -Volume = 11070.9256 -SHAKE stats (type/ave/delta) on step 214000 - 3 0.999993 1.1772e-05 - 4 109.47 0.00163512 ----------------- Step 214000 ----- CPU = 578.8660 (sec) ---------------- -TotEng = -3351.2657 KinEng = 642.4596 Temp = 296.0603 -PotEng = -3993.7253 E_bond = 1.1600 E_angle = 1.8512 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.3094 -E_coul = 14699.2967 E_long = -19426.3426 Press = -215.5376 -Volume = 10897.4310 -SHAKE stats (type/ave/delta) on step 215000 - 3 0.999996 8.36558e-06 - 4 109.47 0.000765539 ----------------- Step 215000 ----- CPU = 581.6032 (sec) ---------------- -TotEng = -3354.8849 KinEng = 662.2467 Temp = 305.1786 -PotEng = -4017.1316 E_bond = 1.1817 E_angle = 3.8131 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9415 -E_coul = 14651.9236 E_long = -19425.9915 Press = -301.6290 -Volume = 10880.4223 -SHAKE stats (type/ave/delta) on step 216000 - 3 1.00003 5.31198e-06 - 4 109.47 0.000496187 ----------------- Step 216000 ----- CPU = 584.3436 (sec) ---------------- -TotEng = -3373.7266 KinEng = 644.0618 Temp = 296.7986 -PotEng = -4017.7884 E_bond = 1.5112 E_angle = 3.1627 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.5634 -E_coul = 14644.2855 E_long = -19424.3112 Press = 209.4297 -Volume = 10816.0032 -SHAKE stats (type/ave/delta) on step 217000 - 3 0.99984 9.87504e-06 - 4 109.47 0.00102651 ----------------- Step 217000 ----- CPU = 587.1232 (sec) ---------------- -TotEng = -3324.8052 KinEng = 654.8627 Temp = 301.7759 -PotEng = -3979.6679 E_bond = 1.1373 E_angle = 4.6067 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 842.9644 -E_coul = 14598.0826 E_long = -19426.4588 Press = 2703.2937 -Volume = 10702.6896 -SHAKE stats (type/ave/delta) on step 218000 - 3 1.00003 4.74129e-06 - 4 109.47 0.00046599 ----------------- Step 218000 ----- CPU = 589.7623 (sec) ---------------- -TotEng = -3371.4223 KinEng = 632.0872 Temp = 291.2804 -PotEng = -4003.5096 E_bond = 1.0623 E_angle = 5.0474 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.7796 -E_coul = 14652.2220 E_long = -19427.6209 Press = 204.8265 -Volume = 10931.8933 -SHAKE stats (type/ave/delta) on step 219000 - 3 0.999906 9.03016e-06 - 4 109.47 0.000667815 ----------------- Step 219000 ----- CPU = 592.4239 (sec) ---------------- -TotEng = -3403.7951 KinEng = 648.4606 Temp = 298.8257 -PotEng = -4052.2557 E_bond = 0.8577 E_angle = 2.7519 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.2052 -E_coul = 14590.2482 E_long = -19428.3187 Press = 310.2460 -Volume = 10772.9259 -SHAKE stats (type/ave/delta) on step 220000 - 3 1.00006 7.30376e-06 - 4 109.47 0.000624338 ----------------- Step 220000 ----- CPU = 595.0613 (sec) ---------------- -TotEng = -3370.2480 KinEng = 666.2517 Temp = 307.0242 -PotEng = -4036.4997 E_bond = 0.9092 E_angle = 1.0214 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.6693 -E_coul = 14609.1174 E_long = -19426.2168 Press = 405.9016 -Volume = 10894.9742 -SHAKE stats (type/ave/delta) on step 221000 - 3 1.00005 9.51638e-06 - 4 109.47 0.000847344 ----------------- Step 221000 ----- CPU = 597.7877 (sec) ---------------- -TotEng = -3403.7562 KinEng = 671.8876 Temp = 309.6214 -PotEng = -4075.6437 E_bond = 1.5382 E_angle = 2.9751 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.6733 -E_coul = 14540.1278 E_long = -19427.9582 Press = 1359.1470 -Volume = 10543.2779 -SHAKE stats (type/ave/delta) on step 222000 - 3 0.999843 4.09408e-06 - 4 109.47 0.000349162 ----------------- Step 222000 ----- CPU = 600.5791 (sec) ---------------- -TotEng = -3383.6610 KinEng = 667.5651 Temp = 307.6295 -PotEng = -4051.2261 E_bond = 1.8869 E_angle = 4.6045 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.9124 -E_coul = 14583.2971 E_long = -19426.9271 Press = 397.3073 -Volume = 10764.3240 -SHAKE stats (type/ave/delta) on step 223000 - 3 1.00001 3.93261e-06 - 4 109.47 0.000375061 ----------------- Step 223000 ----- CPU = 603.3962 (sec) ---------------- -TotEng = -3347.3246 KinEng = 680.2718 Temp = 313.4850 -PotEng = -4027.5964 E_bond = 0.6419 E_angle = 2.1467 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.9273 -E_coul = 14636.8875 E_long = -19428.1997 Press = -13.6632 -Volume = 11019.0705 -SHAKE stats (type/ave/delta) on step 224000 - 3 1.00001 4.66176e-06 - 4 109.47 0.000407234 ----------------- Step 224000 ----- CPU = 606.0671 (sec) ---------------- -TotEng = -3402.3329 KinEng = 680.7074 Temp = 313.6857 -PotEng = -4083.0403 E_bond = 0.5295 E_angle = 4.2806 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7047 -E_coul = 14572.1115 E_long = -19427.6667 Press = 13.4014 -Volume = 10789.6953 -SHAKE stats (type/ave/delta) on step 225000 - 3 1.00006 1.04466e-05 - 4 109.47 0.000837108 ----------------- Step 225000 ----- CPU = 609.0698 (sec) ---------------- -TotEng = -3391.5562 KinEng = 646.7169 Temp = 298.0221 -PotEng = -4038.2730 E_bond = 1.7158 E_angle = 3.0845 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.9637 -E_coul = 14643.0947 E_long = -19427.1318 Press = -225.7480 -Volume = 10782.3404 -SHAKE stats (type/ave/delta) on step 226000 - 3 0.999952 4.17415e-06 - 4 109.47 0.000382345 ----------------- Step 226000 ----- CPU = 611.9278 (sec) ---------------- -TotEng = -3395.8147 KinEng = 643.0231 Temp = 296.3199 -PotEng = -4038.8377 E_bond = 0.7043 E_angle = 3.5536 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.6632 -E_coul = 14615.8773 E_long = -19426.6361 Press = 24.6034 -Volume = 10809.6725 -SHAKE stats (type/ave/delta) on step 227000 - 3 1.00011 8.77477e-06 - 4 109.47 0.000753023 ----------------- Step 227000 ----- CPU = 614.7285 (sec) ---------------- -TotEng = -3395.8953 KinEng = 638.9537 Temp = 294.4447 -PotEng = -4034.8489 E_bond = 1.4084 E_angle = 3.6635 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.6324 -E_coul = 14602.5304 E_long = -19427.0837 Press = 930.0247 -Volume = 10681.7710 -SHAKE stats (type/ave/delta) on step 228000 - 3 0.999905 8.90411e-06 - 4 109.47 0.000774787 ----------------- Step 228000 ----- CPU = 617.5936 (sec) ---------------- -TotEng = -3333.5844 KinEng = 665.8668 Temp = 306.8468 -PotEng = -3999.4511 E_bond = 1.3408 E_angle = 3.1416 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 831.3227 -E_coul = 14587.5021 E_long = -19422.7582 Press = 1335.2548 -Volume = 11085.4103 -SHAKE stats (type/ave/delta) on step 229000 - 3 0.999967 1.26747e-05 - 4 109.47 0.0011803 ----------------- Step 229000 ----- CPU = 620.3074 (sec) ---------------- -TotEng = -3362.2025 KinEng = 684.3018 Temp = 315.3421 -PotEng = -4046.5043 E_bond = 1.1332 E_angle = 2.8806 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.6030 -E_coul = 14615.6712 E_long = -19425.7923 Press = -114.0868 -Volume = 10991.6672 -SHAKE stats (type/ave/delta) on step 230000 - 3 0.999961 3.99352e-06 - 4 109.47 0.000412484 ----------------- Step 230000 ----- CPU = 623.5998 (sec) ---------------- -TotEng = -3359.2356 KinEng = 656.3024 Temp = 302.4394 -PotEng = -4015.5381 E_bond = 1.3308 E_angle = 2.7992 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.9369 -E_coul = 14700.2687 E_long = -19424.8736 Press = -686.9493 -Volume = 10771.6596 -SHAKE stats (type/ave/delta) on step 231000 - 3 0.999962 4.2784e-06 - 4 109.47 0.000369278 ----------------- Step 231000 ----- CPU = 626.2872 (sec) ---------------- -TotEng = -3385.9546 KinEng = 627.6425 Temp = 289.2322 -PotEng = -4013.5971 E_bond = 0.6478 E_angle = 3.2915 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.7114 -E_coul = 14621.2724 E_long = -19426.5202 Press = 565.7923 -Volume = 10947.6338 -SHAKE stats (type/ave/delta) on step 232000 - 3 1.00012 4.73727e-06 - 4 109.47 0.000416266 ----------------- Step 232000 ----- CPU = 629.0519 (sec) ---------------- -TotEng = -3377.8932 KinEng = 625.1439 Temp = 288.0808 -PotEng = -4003.0371 E_bond = 0.6192 E_angle = 1.0236 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.6117 -E_coul = 14650.5997 E_long = -19424.8912 Press = -11.9129 -Volume = 11070.7524 -SHAKE stats (type/ave/delta) on step 233000 - 3 0.999967 4.87484e-06 - 4 109.47 0.00038997 ----------------- Step 233000 ----- CPU = 631.7849 (sec) ---------------- -TotEng = -3425.0898 KinEng = 639.8838 Temp = 294.8733 -PotEng = -4064.9736 E_bond = 0.9353 E_angle = 3.3411 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.7515 -E_coul = 14587.8775 E_long = -19425.8789 Press = 39.6431 -Volume = 10821.8793 -SHAKE stats (type/ave/delta) on step 234000 - 3 1.00005 5.28686e-06 - 4 109.47 0.000475324 ----------------- Step 234000 ----- CPU = 634.4168 (sec) ---------------- -TotEng = -3373.6855 KinEng = 625.4050 Temp = 288.2011 -PotEng = -3999.0905 E_bond = 1.0899 E_angle = 1.4269 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.2401 -E_coul = 14631.1118 E_long = -19426.9592 Press = 1149.0739 -Volume = 10804.1944 -SHAKE stats (type/ave/delta) on step 235000 - 3 0.999966 7.29888e-06 - 4 109.47 0.000485603 ----------------- Step 235000 ----- CPU = 637.0345 (sec) ---------------- -TotEng = -3325.7973 KinEng = 655.5924 Temp = 302.1122 -PotEng = -3981.3897 E_bond = 2.0498 E_angle = 1.0318 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.5932 -E_coul = 14699.5503 E_long = -19427.6147 Press = -138.3251 -Volume = 11143.9136 -SHAKE stats (type/ave/delta) on step 236000 - 3 0.999979 9.51172e-06 - 4 109.47 0.000723987 ----------------- Step 236000 ----- CPU = 639.6130 (sec) ---------------- -TotEng = -3403.6208 KinEng = 618.5943 Temp = 285.0626 -PotEng = -4022.2151 E_bond = 1.3360 E_angle = 1.1449 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.4653 -E_coul = 14675.6756 E_long = -19427.8369 Press = -1138.0666 -Volume = 11062.9726 -SHAKE stats (type/ave/delta) on step 237000 - 3 1.00007 8.69988e-06 - 4 109.47 0.00088256 ----------------- Step 237000 ----- CPU = 642.2578 (sec) ---------------- -TotEng = -3363.4214 KinEng = 649.3559 Temp = 299.2382 -PotEng = -4012.7772 E_bond = 1.2719 E_angle = 1.4809 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.7095 -E_coul = 14618.1179 E_long = -19428.3575 Press = 996.6203 -Volume = 10809.8878 -SHAKE stats (type/ave/delta) on step 238000 - 3 0.999901 4.70201e-06 - 4 109.47 0.000375765 ----------------- Step 238000 ----- CPU = 645.0910 (sec) ---------------- -TotEng = -3373.9897 KinEng = 648.1494 Temp = 298.6823 -PotEng = -4022.1391 E_bond = 2.4063 E_angle = 2.5824 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.2132 -E_coul = 14615.1225 E_long = -19422.4634 Press = 1120.6730 -Volume = 10547.5020 -SHAKE stats (type/ave/delta) on step 239000 - 3 1.00006 1.11535e-05 - 4 109.47 0.000845303 ----------------- Step 239000 ----- CPU = 647.9419 (sec) ---------------- -TotEng = -3328.8525 KinEng = 686.2229 Temp = 316.2274 -PotEng = -4015.0754 E_bond = 1.7783 E_angle = 4.0686 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.4121 -E_coul = 14628.8669 E_long = -19430.2013 Press = 828.3550 -Volume = 10779.7459 -SHAKE stats (type/ave/delta) on step 240000 - 3 1.00007 3.78116e-06 - 4 109.47 0.000449532 ----------------- Step 240000 ----- CPU = 650.6961 (sec) ---------------- -TotEng = -3371.9297 KinEng = 637.8791 Temp = 293.9495 -PotEng = -4009.8087 E_bond = 1.7077 E_angle = 4.2203 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.0544 -E_coul = 14611.2941 E_long = -19426.0851 Press = 945.1791 -Volume = 10924.2112 -SHAKE stats (type/ave/delta) on step 241000 - 3 1.00006 3.80401e-06 - 4 109.47 0.000352264 ----------------- Step 241000 ----- CPU = 653.5250 (sec) ---------------- -TotEng = -3328.3111 KinEng = 651.4269 Temp = 300.1926 -PotEng = -3979.7379 E_bond = 1.2272 E_angle = 3.1704 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.1255 -E_coul = 14716.9590 E_long = -19427.2201 Press = 31.9938 -Volume = 10694.2113 -SHAKE stats (type/ave/delta) on step 242000 - 3 1.00011 4.65265e-06 - 4 109.47 0.000392112 ----------------- Step 242000 ----- CPU = 656.2000 (sec) ---------------- -TotEng = -3320.3147 KinEng = 693.3734 Temp = 319.5225 -PotEng = -4013.6881 E_bond = 1.4017 E_angle = 2.4364 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.0356 -E_coul = 14631.4246 E_long = -19425.9865 Press = 761.4762 -Volume = 10819.7346 -SHAKE stats (type/ave/delta) on step 243000 - 3 1.00006 5.97252e-06 - 4 109.47 0.000659904 ----------------- Step 243000 ----- CPU = 658.7531 (sec) ---------------- -TotEng = -3354.5677 KinEng = 628.1754 Temp = 289.4778 -PotEng = -3982.7432 E_bond = 0.8621 E_angle = 4.1451 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.3308 -E_coul = 14683.6988 E_long = -19423.7800 Press = -120.1142 -Volume = 11159.4695 -SHAKE stats (type/ave/delta) on step 244000 - 3 0.999987 5.06872e-06 - 4 109.47 0.000415528 ----------------- Step 244000 ----- CPU = 661.3377 (sec) ---------------- -TotEng = -3421.0753 KinEng = 636.5442 Temp = 293.3343 -PotEng = -4057.6196 E_bond = 0.7231 E_angle = 1.9948 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8503 -E_coul = 14613.7036 E_long = -19426.8914 Press = -344.6954 -Volume = 10828.7424 -SHAKE stats (type/ave/delta) on step 245000 - 3 1.00008 4.05063e-06 - 4 109.47 0.000375159 ----------------- Step 245000 ----- CPU = 664.0445 (sec) ---------------- -TotEng = -3395.7367 KinEng = 649.5213 Temp = 299.3145 -PotEng = -4045.2580 E_bond = 2.3603 E_angle = 1.4005 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.5757 -E_coul = 14636.8214 E_long = -19427.4159 Press = -162.6511 -Volume = 10757.3779 -SHAKE stats (type/ave/delta) on step 246000 - 3 1.00009 6.15693e-06 - 4 109.47 0.000549706 ----------------- Step 246000 ----- CPU = 666.7243 (sec) ---------------- -TotEng = -3411.2907 KinEng = 663.3152 Temp = 305.6710 -PotEng = -4074.6059 E_bond = 0.8129 E_angle = 3.5368 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.8968 -E_coul = 14588.5238 E_long = -19426.3762 Press = -316.7598 -Volume = 10998.9197 -SHAKE stats (type/ave/delta) on step 247000 - 3 0.999969 5.94974e-06 - 4 109.47 0.000521649 ----------------- Step 247000 ----- CPU = 669.5734 (sec) ---------------- -TotEng = -3358.8582 KinEng = 661.3619 Temp = 304.7709 -PotEng = -4020.2201 E_bond = 1.2060 E_angle = 2.8204 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.2376 -E_coul = 14637.8322 E_long = -19429.3162 Press = 655.2203 -Volume = 10742.1480 -SHAKE stats (type/ave/delta) on step 248000 - 3 1.00006 4.90033e-06 - 4 109.47 0.00037534 ----------------- Step 248000 ----- CPU = 672.2386 (sec) ---------------- -TotEng = -3365.9063 KinEng = 645.1859 Temp = 297.3166 -PotEng = -4011.0923 E_bond = 1.6391 E_angle = 1.8713 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.3799 -E_coul = 14611.5478 E_long = -19427.5304 Press = 394.0852 -Volume = 11015.1074 -SHAKE stats (type/ave/delta) on step 249000 - 3 0.999946 5.52015e-06 - 4 109.47 0.00043885 ----------------- Step 249000 ----- CPU = 674.9025 (sec) ---------------- -TotEng = -3398.4543 KinEng = 655.0277 Temp = 301.8520 -PotEng = -4053.4821 E_bond = 1.2995 E_angle = 1.9102 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.4433 -E_coul = 14607.2983 E_long = -19424.4334 Press = -170.3263 -Volume = 10943.4885 -SHAKE stats (type/ave/delta) on step 250000 - 3 0.999976 3.59962e-06 - 4 109.47 0.000395457 ----------------- Step 250000 ----- CPU = 677.5469 (sec) ---------------- -TotEng = -3342.1108 KinEng = 665.3492 Temp = 306.6083 -PotEng = -4007.4600 E_bond = 0.9431 E_angle = 4.0694 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.8971 -E_coul = 14672.9141 E_long = -19427.2837 Press = -226.9969 -Volume = 11039.8533 -SHAKE stats (type/ave/delta) on step 251000 - 3 1.0001 4.18849e-06 - 4 109.47 0.000443205 ----------------- Step 251000 ----- CPU = 680.2892 (sec) ---------------- -TotEng = -3460.7478 KinEng = 640.9960 Temp = 295.3858 -PotEng = -4101.7438 E_bond = 2.1353 E_angle = 2.2473 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.0647 -E_coul = 14516.6231 E_long = -19426.8142 Press = 40.6854 -Volume = 10911.5297 -SHAKE stats (type/ave/delta) on step 252000 - 3 0.999947 4.85649e-06 - 4 109.47 0.000436665 ----------------- Step 252000 ----- CPU = 682.9305 (sec) ---------------- -TotEng = -3363.1812 KinEng = 651.3235 Temp = 300.1450 -PotEng = -4014.5047 E_bond = 2.8936 E_angle = 2.7217 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 834.0030 -E_coul = 14573.3835 E_long = -19427.5065 Press = 1412.7064 -Volume = 10845.5789 -SHAKE stats (type/ave/delta) on step 253000 - 3 1.0002 1.25736e-05 - 4 109.47 0.00119587 ----------------- Step 253000 ----- CPU = 685.6908 (sec) ---------------- -TotEng = -3345.2620 KinEng = 674.2705 Temp = 310.7195 -PotEng = -4019.5325 E_bond = 1.6787 E_angle = 2.6272 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.6505 -E_coul = 14680.6193 E_long = -19425.1082 Press = -269.2601 -Volume = 10904.7779 -SHAKE stats (type/ave/delta) on step 254000 - 3 0.999831 8.47859e-06 - 4 109.47 0.000620039 ----------------- Step 254000 ----- CPU = 688.5162 (sec) ---------------- -TotEng = -3378.1688 KinEng = 651.4683 Temp = 300.2117 -PotEng = -4029.6371 E_bond = 2.4221 E_angle = 1.8244 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.6112 -E_coul = 14629.5659 E_long = -19425.0607 Press = 599.0217 -Volume = 10661.5921 -SHAKE stats (type/ave/delta) on step 255000 - 3 0.999938 5.04734e-06 - 4 109.47 0.000418806 ----------------- Step 255000 ----- CPU = 691.3363 (sec) ---------------- -TotEng = -3374.5179 KinEng = 660.1735 Temp = 304.2233 -PotEng = -4034.6915 E_bond = 0.8005 E_angle = 2.2657 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.3948 -E_coul = 14596.9260 E_long = -19425.0785 Press = 393.8046 -Volume = 10889.4972 -SHAKE stats (type/ave/delta) on step 256000 - 3 0.999905 4.88539e-06 - 4 109.47 0.000449192 ----------------- Step 256000 ----- CPU = 694.0817 (sec) ---------------- -TotEng = -3427.9927 KinEng = 616.8456 Temp = 284.2568 -PotEng = -4044.8383 E_bond = 1.4329 E_angle = 0.7143 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 827.0251 -E_coul = 14550.6650 E_long = -19424.6756 Press = 1240.8022 -Volume = 10875.3863 -SHAKE stats (type/ave/delta) on step 257000 - 3 0.999975 7.03312e-06 - 4 109.47 0.000748606 ----------------- Step 257000 ----- CPU = 696.8254 (sec) ---------------- -TotEng = -3299.5998 KinEng = 694.6720 Temp = 320.1210 -PotEng = -3994.2718 E_bond = 0.6219 E_angle = 3.0749 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.0705 -E_coul = 14727.2650 E_long = -19425.3041 Press = -764.6098 -Volume = 10998.0019 -SHAKE stats (type/ave/delta) on step 258000 - 3 1.00003 7.77659e-06 - 4 109.47 0.000679445 ----------------- Step 258000 ----- CPU = 699.7353 (sec) ---------------- -TotEng = -3404.5387 KinEng = 606.1751 Temp = 279.3396 -PotEng = -4010.7139 E_bond = 2.9526 E_angle = 1.8085 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.5148 -E_coul = 14670.8810 E_long = -19425.8707 Press = -489.7643 -Volume = 10948.1788 -SHAKE stats (type/ave/delta) on step 259000 - 3 0.999911 1.25722e-05 - 4 109.47 0.00102967 ----------------- Step 259000 ----- CPU = 702.5548 (sec) ---------------- -TotEng = -3324.8596 KinEng = 666.1127 Temp = 306.9602 -PotEng = -3990.9724 E_bond = 1.8920 E_angle = 3.4264 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.3015 -E_coul = 14719.5922 E_long = -19426.1845 Press = -925.8047 -Volume = 10925.7989 -SHAKE stats (type/ave/delta) on step 260000 - 3 1 5.98413e-06 - 4 109.47 0.00055829 ----------------- Step 260000 ----- CPU = 705.2875 (sec) ---------------- -TotEng = -3389.6791 KinEng = 643.5096 Temp = 296.5441 -PotEng = -4033.1887 E_bond = 0.9149 E_angle = 1.9496 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.9254 -E_coul = 14605.1129 E_long = -19427.0916 Press = 733.3713 -Volume = 10770.6757 -SHAKE stats (type/ave/delta) on step 261000 - 3 1.0001 5.49943e-06 - 4 109.47 0.000445782 ----------------- Step 261000 ----- CPU = 708.1185 (sec) ---------------- -TotEng = -3389.2566 KinEng = 651.7785 Temp = 300.3546 -PotEng = -4041.0351 E_bond = 1.7304 E_angle = 3.3092 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.6159 -E_coul = 14628.5103 E_long = -19428.2009 Press = 86.3014 -Volume = 10821.3257 -SHAKE stats (type/ave/delta) on step 262000 - 3 0.99993 1.02251e-05 - 4 109.47 0.000932592 ----------------- Step 262000 ----- CPU = 710.9500 (sec) ---------------- -TotEng = -3374.1188 KinEng = 656.0719 Temp = 302.3331 -PotEng = -4030.1907 E_bond = 1.1620 E_angle = 1.3736 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1455 -E_coul = 14662.5482 E_long = -19426.4200 Press = -658.8644 -Volume = 10984.1713 -SHAKE stats (type/ave/delta) on step 263000 - 3 0.999997 1.21787e-05 - 4 109.47 0.000975534 ----------------- Step 263000 ----- CPU = 713.6950 (sec) ---------------- -TotEng = -3428.4521 KinEng = 657.9256 Temp = 303.1874 -PotEng = -4086.3777 E_bond = 1.8665 E_angle = 1.7333 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.6518 -E_coul = 14545.8317 E_long = -19425.4611 Press = -75.4017 -Volume = 10946.4545 -SHAKE stats (type/ave/delta) on step 264000 - 3 1.00014 4.16236e-06 - 4 109.47 0.000372557 ----------------- Step 264000 ----- CPU = 716.3748 (sec) ---------------- -TotEng = -3420.7283 KinEng = 634.5875 Temp = 292.4327 -PotEng = -4055.3158 E_bond = 1.3272 E_angle = 3.7232 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.0542 -E_coul = 14571.7225 E_long = -19425.1429 Press = 267.6503 -Volume = 11050.0078 -SHAKE stats (type/ave/delta) on step 265000 - 3 1.00004 5.05242e-06 - 4 109.47 0.000512196 ----------------- Step 265000 ----- CPU = 719.1133 (sec) ---------------- -TotEng = -3376.9229 KinEng = 627.0767 Temp = 288.9715 -PotEng = -4003.9997 E_bond = 2.0196 E_angle = 2.5685 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.0705 -E_coul = 14680.0281 E_long = -19425.6863 Press = -538.8221 -Volume = 11218.9130 -SHAKE stats (type/ave/delta) on step 266000 - 3 1.00002 4.47498e-06 - 4 109.47 0.000376162 ----------------- Step 266000 ----- CPU = 721.7660 (sec) ---------------- -TotEng = -3376.1055 KinEng = 632.2609 Temp = 291.3605 -PotEng = -4008.3663 E_bond = 1.7336 E_angle = 3.3231 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.3375 -E_coul = 14711.5943 E_long = -19424.3548 Press = -1498.2544 -Volume = 11067.1437 -SHAKE stats (type/ave/delta) on step 267000 - 3 0.999815 4.88734e-06 - 4 109.47 0.000361882 ----------------- Step 267000 ----- CPU = 724.3619 (sec) ---------------- -TotEng = -3401.6379 KinEng = 630.5727 Temp = 290.5825 -PotEng = -4032.2106 E_bond = 1.7583 E_angle = 4.6550 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.7451 -E_coul = 14630.9260 E_long = -19423.2950 Press = -229.8354 -Volume = 10771.6678 -SHAKE stats (type/ave/delta) on step 268000 - 3 0.999952 9.40342e-06 - 4 109.47 0.000746196 ----------------- Step 268000 ----- CPU = 727.0971 (sec) ---------------- -TotEng = -3333.1887 KinEng = 674.8172 Temp = 310.9714 -PotEng = -4008.0059 E_bond = 2.4188 E_angle = 1.2742 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.9726 -E_coul = 14655.8714 E_long = -19425.5429 Press = 517.6668 -Volume = 10773.3567 -SHAKE stats (type/ave/delta) on step 269000 - 3 1.00013 9.26782e-06 - 4 109.47 0.00112665 ----------------- Step 269000 ----- CPU = 729.8665 (sec) ---------------- -TotEng = -3373.8236 KinEng = 632.7799 Temp = 291.5997 -PotEng = -4006.6036 E_bond = 3.2712 E_angle = 1.8989 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.9571 -E_coul = 14643.8991 E_long = -19426.6298 Press = 987.6838 -Volume = 10708.8494 -SHAKE stats (type/ave/delta) on step 270000 - 3 1.00002 4.29114e-06 - 4 109.47 0.00039584 ----------------- Step 270000 ----- CPU = 732.5599 (sec) ---------------- -TotEng = -3390.5322 KinEng = 656.4143 Temp = 302.4909 -PotEng = -4046.9465 E_bond = 2.6789 E_angle = 2.1392 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.1992 -E_coul = 14633.1992 E_long = -19426.1629 Press = -561.4042 -Volume = 10814.5671 -SHAKE stats (type/ave/delta) on step 271000 - 3 0.999911 6.34894e-06 - 4 109.47 0.000478474 ----------------- Step 271000 ----- CPU = 735.4649 (sec) ---------------- -TotEng = -3382.3878 KinEng = 635.5273 Temp = 292.8657 -PotEng = -4017.9151 E_bond = 0.5390 E_angle = 3.9140 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.6601 -E_coul = 14609.9325 E_long = -19424.9607 Press = 712.6549 -Volume = 10853.7204 -SHAKE stats (type/ave/delta) on step 272000 - 3 0.999943 3.84874e-06 - 4 109.47 0.000411262 ----------------- Step 272000 ----- CPU = 738.3240 (sec) ---------------- -TotEng = -3349.2360 KinEng = 651.8996 Temp = 300.4104 -PotEng = -4001.1355 E_bond = 4.0977 E_angle = 2.8198 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.9279 -E_coul = 14701.0392 E_long = -19426.0201 Press = -590.1256 -Volume = 10977.6311 -SHAKE stats (type/ave/delta) on step 273000 - 3 1.00004 9.03381e-06 - 4 109.47 0.00129628 ----------------- Step 273000 ----- CPU = 741.0887 (sec) ---------------- -TotEng = -3402.4639 KinEng = 673.4133 Temp = 310.3244 -PotEng = -4075.8771 E_bond = 2.3537 E_angle = 2.9468 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.2102 -E_coul = 14547.5463 E_long = -19428.9342 Press = 212.8822 -Volume = 11072.6722 -SHAKE stats (type/ave/delta) on step 274000 - 3 0.999955 4.38626e-06 - 4 109.47 0.000378948 ----------------- Step 274000 ----- CPU = 743.8283 (sec) ---------------- -TotEng = -3316.0535 KinEng = 677.1900 Temp = 312.0648 -PotEng = -3993.2435 E_bond = 2.8964 E_angle = 2.0650 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.0754 -E_coul = 14717.8245 E_long = -19425.1047 Press = -509.3774 -Volume = 10714.4460 -SHAKE stats (type/ave/delta) on step 275000 - 3 1.00005 4.24306e-06 - 4 109.47 0.0003652 ----------------- Step 275000 ----- CPU = 746.6702 (sec) ---------------- -TotEng = -3296.6732 KinEng = 647.5077 Temp = 298.3866 -PotEng = -3944.1809 E_bond = 0.8115 E_angle = 3.9369 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.0796 -E_coul = 14743.4935 E_long = -19424.5025 Press = 236.9357 -Volume = 10918.7972 -SHAKE stats (type/ave/delta) on step 276000 - 3 1.00006 6.79672e-06 - 4 109.47 0.000447928 ----------------- Step 276000 ----- CPU = 749.7018 (sec) ---------------- -TotEng = -3385.3037 KinEng = 644.8649 Temp = 297.1687 -PotEng = -4030.1686 E_bond = 1.3398 E_angle = 4.5668 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.9360 -E_coul = 14694.7656 E_long = -19426.7768 Press = -1338.6004 -Volume = 10767.6364 -SHAKE stats (type/ave/delta) on step 277000 - 3 0.999882 6.00621e-06 - 4 109.47 0.000545727 ----------------- Step 277000 ----- CPU = 752.6514 (sec) ---------------- -TotEng = -3354.2444 KinEng = 666.0590 Temp = 306.9354 -PotEng = -4020.3034 E_bond = 1.9056 E_angle = 2.6593 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7724 -E_coul = 14650.2896 E_long = -19424.9302 Press = 160.7210 -Volume = 10680.5591 -SHAKE stats (type/ave/delta) on step 278000 - 3 1.00001 7.98075e-06 - 4 109.47 0.00103896 ----------------- Step 278000 ----- CPU = 755.6263 (sec) ---------------- -TotEng = -3374.9352 KinEng = 636.3267 Temp = 293.2341 -PotEng = -4011.2619 E_bond = 1.7721 E_angle = 3.3165 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1076 -E_coul = 14639.1482 E_long = -19426.6063 Press = -28.8040 -Volume = 11046.3781 -SHAKE stats (type/ave/delta) on step 279000 - 3 1.00001 8.14155e-06 - 4 109.47 0.000627361 ----------------- Step 279000 ----- CPU = 758.4874 (sec) ---------------- -TotEng = -3400.3410 KinEng = 625.3267 Temp = 288.1650 -PotEng = -4025.6677 E_bond = 2.4030 E_angle = 3.0064 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.2465 -E_coul = 14646.5741 E_long = -19426.8976 Press = -165.6308 -Volume = 10847.9885 -SHAKE stats (type/ave/delta) on step 280000 - 3 1.00023 1.90045e-05 - 4 109.47 0.00133077 ----------------- Step 280000 ----- CPU = 761.3112 (sec) ---------------- -TotEng = -3391.1067 KinEng = 645.1586 Temp = 297.3041 -PotEng = -4036.2653 E_bond = 2.6625 E_angle = 3.7533 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.0252 -E_coul = 14654.9106 E_long = -19427.6170 Press = -494.2969 -Volume = 10684.4941 -SHAKE stats (type/ave/delta) on step 281000 - 3 0.999916 6.89306e-06 - 4 109.47 0.000770009 ----------------- Step 281000 ----- CPU = 764.0512 (sec) ---------------- -TotEng = -3416.4819 KinEng = 628.0094 Temp = 289.4013 -PotEng = -4044.4914 E_bond = 1.0597 E_angle = 1.5303 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.9005 -E_coul = 14596.2674 E_long = -19428.2492 Press = 662.7886 -Volume = 10592.6071 -SHAKE stats (type/ave/delta) on step 282000 - 3 1.00011 1.02433e-05 - 4 109.47 0.00108361 ----------------- Step 282000 ----- CPU = 766.7786 (sec) ---------------- -TotEng = -3390.2777 KinEng = 672.3846 Temp = 309.8504 -PotEng = -4062.6622 E_bond = 1.6047 E_angle = 2.8511 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.7139 -E_coul = 14564.4190 E_long = -19427.2509 Press = 1136.2246 -Volume = 10710.9126 -SHAKE stats (type/ave/delta) on step 283000 - 3 1.00001 5.53062e-06 - 4 109.47 0.00055082 ----------------- Step 283000 ----- CPU = 769.6879 (sec) ---------------- -TotEng = -3390.6752 KinEng = 660.1611 Temp = 304.2176 -PotEng = -4050.8363 E_bond = 1.3806 E_angle = 2.6351 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.0371 -E_coul = 14669.5762 E_long = -19427.4654 Press = -845.4179 -Volume = 10757.7829 -SHAKE stats (type/ave/delta) on step 284000 - 3 1.0001 5.62346e-06 - 4 109.47 0.000573374 ----------------- Step 284000 ----- CPU = 772.4917 (sec) ---------------- -TotEng = -3368.9818 KinEng = 651.3934 Temp = 300.1772 -PotEng = -4020.3752 E_bond = 1.2659 E_angle = 4.4007 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.4199 -E_coul = 14631.3768 E_long = -19426.8385 Press = 830.9722 -Volume = 10667.1447 -SHAKE stats (type/ave/delta) on step 285000 - 3 1.00006 9.8362e-06 - 4 109.47 0.000813667 ----------------- Step 285000 ----- CPU = 775.2521 (sec) ---------------- -TotEng = -3308.5530 KinEng = 670.5785 Temp = 309.0181 -PotEng = -3979.1315 E_bond = 2.4806 E_angle = 3.2042 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.0441 -E_coul = 14725.2967 E_long = -19428.1571 Press = -469.8914 -Volume = 10938.7037 -SHAKE stats (type/ave/delta) on step 286000 - 3 0.999974 4.41718e-06 - 4 109.47 0.000435061 ----------------- Step 286000 ----- CPU = 778.0785 (sec) ---------------- -TotEng = -3403.3661 KinEng = 664.6893 Temp = 306.3042 -PotEng = -4068.0553 E_bond = 1.4945 E_angle = 3.4739 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.4985 -E_coul = 14570.6780 E_long = -19427.2003 Press = 445.2273 -Volume = 10837.9871 -SHAKE stats (type/ave/delta) on step 287000 - 3 1.00005 7.59346e-06 - 4 109.47 0.000703162 ----------------- Step 287000 ----- CPU = 781.0620 (sec) ---------------- -TotEng = -3387.6115 KinEng = 680.3069 Temp = 313.5012 -PotEng = -4067.9184 E_bond = 2.2156 E_angle = 2.9540 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.1834 -E_coul = 14636.5173 E_long = -19427.7886 Press = -865.4316 -Volume = 10987.5591 -SHAKE stats (type/ave/delta) on step 288000 - 3 0.999978 4.15474e-06 - 4 109.47 0.000506314 ----------------- Step 288000 ----- CPU = 784.0735 (sec) ---------------- -TotEng = -3421.4606 KinEng = 677.4499 Temp = 312.1846 -PotEng = -4098.9105 E_bond = 1.1875 E_angle = 2.7111 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.0963 -E_coul = 14526.1836 E_long = -19428.0890 Press = 374.2735 -Volume = 10725.0765 -SHAKE stats (type/ave/delta) on step 289000 - 3 1.00003 7.84777e-06 - 4 109.47 0.000632935 ----------------- Step 289000 ----- CPU = 787.0881 (sec) ---------------- -TotEng = -3431.2507 KinEng = 635.8706 Temp = 293.0239 -PotEng = -4067.1213 E_bond = 3.6189 E_angle = 3.0050 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.3424 -E_coul = 14560.6870 E_long = -19428.7746 Press = 203.7421 -Volume = 10765.2511 -SHAKE stats (type/ave/delta) on step 290000 - 3 0.999916 6.8093e-06 - 4 109.47 0.000843593 ----------------- Step 290000 ----- CPU = 790.0674 (sec) ---------------- -TotEng = -3369.1365 KinEng = 657.1545 Temp = 302.8320 -PotEng = -4026.2909 E_bond = 0.5872 E_angle = 3.9549 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.3747 -E_coul = 14602.9038 E_long = -19425.1116 Press = 680.7839 -Volume = 10833.3233 -SHAKE stats (type/ave/delta) on step 291000 - 3 0.999986 5.57953e-06 - 4 109.47 0.000486442 ----------------- Step 291000 ----- CPU = 793.0353 (sec) ---------------- -TotEng = -3352.4113 KinEng = 629.6176 Temp = 290.1424 -PotEng = -3982.0289 E_bond = 2.1615 E_angle = 4.1029 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.4293 -E_coul = 14685.1891 E_long = -19423.9116 Press = 360.6258 -Volume = 10906.4180 -SHAKE stats (type/ave/delta) on step 292000 - 3 0.999964 5.6612e-06 - 4 109.47 0.000458017 ----------------- Step 292000 ----- CPU = 795.9855 (sec) ---------------- -TotEng = -3304.6445 KinEng = 670.4415 Temp = 308.9550 -PotEng = -3975.0860 E_bond = 2.6636 E_angle = 2.8110 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5954 -E_coul = 14685.9518 E_long = -19426.1078 Press = 340.6385 -Volume = 10995.9555 -SHAKE stats (type/ave/delta) on step 293000 - 3 1.00003 4.06001e-06 - 4 109.47 0.000382141 ----------------- Step 293000 ----- CPU = 798.9498 (sec) ---------------- -TotEng = -3309.1546 KinEng = 669.1085 Temp = 308.3407 -PotEng = -3978.2631 E_bond = 2.5455 E_angle = 5.5491 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7565 -E_coul = 14702.6514 E_long = -19423.7656 Press = -128.5934 -Volume = 10875.9312 -SHAKE stats (type/ave/delta) on step 294000 - 3 1.00004 6.46929e-06 - 4 109.47 0.000727619 ----------------- Step 294000 ----- CPU = 801.8996 (sec) ---------------- -TotEng = -3382.5206 KinEng = 637.4132 Temp = 293.7348 -PotEng = -4019.9337 E_bond = 2.4240 E_angle = 4.2758 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.7618 -E_coul = 14655.2492 E_long = -19423.6445 Press = -113.4742 -Volume = 10847.8987 -SHAKE stats (type/ave/delta) on step 295000 - 3 0.999952 3.69903e-06 - 4 109.47 0.000356814 ----------------- Step 295000 ----- CPU = 804.9047 (sec) ---------------- -TotEng = -3373.0356 KinEng = 651.2431 Temp = 300.1079 -PotEng = -4024.2787 E_bond = 2.0223 E_angle = 4.9322 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6423 -E_coul = 14659.2730 E_long = -19427.1485 Press = -78.7944 -Volume = 10808.1675 -SHAKE stats (type/ave/delta) on step 296000 - 3 1.00001 1.0512e-05 - 4 109.47 0.00097998 ----------------- Step 296000 ----- CPU = 807.8833 (sec) ---------------- -TotEng = -3427.6828 KinEng = 627.4930 Temp = 289.1633 -PotEng = -4055.1757 E_bond = 2.1625 E_angle = 2.1640 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.6115 -E_coul = 14594.8369 E_long = -19429.9506 Press = -191.8285 -Volume = 10945.1266 -SHAKE stats (type/ave/delta) on step 297000 - 3 0.999949 8.46822e-06 - 4 109.47 0.000727489 ----------------- Step 297000 ----- CPU = 811.0547 (sec) ---------------- -TotEng = -3339.2597 KinEng = 681.1742 Temp = 313.9008 -PotEng = -4020.4338 E_bond = 1.5711 E_angle = 5.6460 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.0420 -E_coul = 14633.4728 E_long = -19424.1657 Press = 109.9751 -Volume = 10962.6529 -SHAKE stats (type/ave/delta) on step 298000 - 3 0.9999 4.79053e-06 - 4 109.47 0.000510354 ----------------- Step 298000 ----- CPU = 814.0451 (sec) ---------------- -TotEng = -3399.5792 KinEng = 678.2664 Temp = 312.5609 -PotEng = -4077.8456 E_bond = 2.3190 E_angle = 5.4775 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 817.7403 -E_coul = 14521.5514 E_long = -19424.9337 Press = 591.7204 -Volume = 10902.8376 -SHAKE stats (type/ave/delta) on step 299000 - 3 1.00004 3.89804e-06 - 4 109.47 0.000391001 ----------------- Step 299000 ----- CPU = 817.0152 (sec) ---------------- -TotEng = -3431.7051 KinEng = 643.3868 Temp = 296.4875 -PotEng = -4075.0919 E_bond = 0.8518 E_angle = 1.5362 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 833.7786 -E_coul = 14515.2812 E_long = -19426.5397 Press = 1068.7952 -Volume = 10865.0805 -SHAKE stats (type/ave/delta) on step 300000 - 3 1.00005 7.68481e-06 - 4 109.47 0.000483989 ----------------- Step 300000 ----- CPU = 819.9562 (sec) ---------------- -TotEng = -3407.4001 KinEng = 621.6628 Temp = 286.4766 -PotEng = -4029.0629 E_bond = 2.4024 E_angle = 4.2903 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.0221 -E_coul = 14628.2014 E_long = -19426.9791 Press = -162.1241 -Volume = 10948.4278 -SHAKE stats (type/ave/delta) on step 301000 - 3 1 4.16916e-06 - 4 109.47 0.00037307 ----------------- Step 301000 ----- CPU = 822.6648 (sec) ---------------- -TotEng = -3406.2766 KinEng = 616.5393 Temp = 284.1156 -PotEng = -4022.8159 E_bond = 3.6002 E_angle = 2.3912 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.1428 -E_coul = 14658.3338 E_long = -19423.2839 Press = -694.2338 -Volume = 10949.8698 -SHAKE stats (type/ave/delta) on step 302000 - 3 1.00008 1.3207e-05 - 4 109.47 0.00148648 ----------------- Step 302000 ----- CPU = 825.3889 (sec) ---------------- -TotEng = -3381.3703 KinEng = 653.6356 Temp = 301.2104 -PotEng = -4035.0059 E_bond = 1.9659 E_angle = 4.5298 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.3904 -E_coul = 14669.2905 E_long = -19426.1825 Press = -458.6697 -Volume = 10756.1408 -SHAKE stats (type/ave/delta) on step 303000 - 3 1.0001 6.18583e-06 - 4 109.47 0.000651287 ----------------- Step 303000 ----- CPU = 828.2068 (sec) ---------------- -TotEng = -3433.8203 KinEng = 635.4592 Temp = 292.8343 -PotEng = -4069.2794 E_bond = 2.2448 E_angle = 3.2311 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.0687 -E_coul = 14636.9240 E_long = -19428.7480 Press = -814.6505 -Volume = 10757.2358 -SHAKE stats (type/ave/delta) on step 304000 - 3 1.00001 4.01777e-06 - 4 109.47 0.000350612 ----------------- Step 304000 ----- CPU = 831.2581 (sec) ---------------- -TotEng = -3336.4060 KinEng = 640.7531 Temp = 295.2739 -PotEng = -3977.1591 E_bond = 4.1933 E_angle = 1.9147 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.2031 -E_coul = 14664.5428 E_long = -19424.0129 Press = 845.9069 -Volume = 10882.0794 -SHAKE stats (type/ave/delta) on step 305000 - 3 1.00005 5.21223e-06 - 4 109.47 0.000470019 ----------------- Step 305000 ----- CPU = 834.1781 (sec) ---------------- -TotEng = -3405.1766 KinEng = 635.8905 Temp = 293.0331 -PotEng = -4041.0670 E_bond = 1.1751 E_angle = 4.2950 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 846.9663 -E_coul = 14530.0022 E_long = -19423.5057 Press = 1733.0453 -Volume = 10758.7575 -SHAKE stats (type/ave/delta) on step 306000 - 3 0.999956 3.48226e-06 - 4 109.47 0.000380152 ----------------- Step 306000 ----- CPU = 837.0913 (sec) ---------------- -TotEng = -3386.5018 KinEng = 639.4792 Temp = 294.6868 -PotEng = -4025.9809 E_bond = 1.3137 E_angle = 2.1638 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.9695 -E_coul = 14644.3238 E_long = -19426.7517 Press = -200.2092 -Volume = 10912.4015 -SHAKE stats (type/ave/delta) on step 307000 - 3 0.999937 5.78224e-06 - 4 109.47 0.000427441 ----------------- Step 307000 ----- CPU = 840.1622 (sec) ---------------- -TotEng = -3436.9576 KinEng = 641.1894 Temp = 295.4749 -PotEng = -4078.1470 E_bond = 4.9921 E_angle = 1.8311 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 870.9286 -E_coul = 14470.0247 E_long = -19425.9235 Press = 1904.2471 -Volume = 10683.7286 -SHAKE stats (type/ave/delta) on step 308000 - 3 0.999985 1.82969e-05 - 4 109.47 0.00203951 ----------------- Step 308000 ----- CPU = 843.0423 (sec) ---------------- -TotEng = -3388.5658 KinEng = 646.8354 Temp = 298.0768 -PotEng = -4035.4012 E_bond = 1.6295 E_angle = 3.8663 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.5439 -E_coul = 14603.4179 E_long = -19425.8589 Press = 53.5842 -Volume = 11065.0067 -SHAKE stats (type/ave/delta) on step 309000 - 3 1.00017 8.03834e-06 - 4 109.47 0.000888347 ----------------- Step 309000 ----- CPU = 845.9103 (sec) ---------------- -TotEng = -3397.1885 KinEng = 658.0431 Temp = 303.2415 -PotEng = -4055.2316 E_bond = 1.1631 E_angle = 2.9178 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.0081 -E_coul = 14602.2807 E_long = -19427.6013 Press = -95.1212 -Volume = 10852.8892 -SHAKE stats (type/ave/delta) on step 310000 - 3 1.00002 9.87631e-06 - 4 109.47 0.00151653 ----------------- Step 310000 ----- CPU = 848.8000 (sec) ---------------- -TotEng = -3374.1788 KinEng = 657.5094 Temp = 302.9956 -PotEng = -4031.6882 E_bond = 1.7967 E_angle = 3.6077 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.1783 -E_coul = 14608.9837 E_long = -19426.2546 Press = 503.0534 -Volume = 10878.1709 -SHAKE stats (type/ave/delta) on step 311000 - 3 0.999923 5.89737e-06 - 4 109.47 0.000655173 ----------------- Step 311000 ----- CPU = 851.6885 (sec) ---------------- -TotEng = -3334.8140 KinEng = 681.8645 Temp = 314.2190 -PotEng = -4016.6785 E_bond = 1.6985 E_angle = 3.7872 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.5377 -E_coul = 14640.8054 E_long = -19426.5072 Press = 326.4715 -Volume = 10864.9248 -SHAKE stats (type/ave/delta) on step 312000 - 3 1.0001 3.86515e-06 - 4 109.47 0.000399944 ----------------- Step 312000 ----- CPU = 854.7996 (sec) ---------------- -TotEng = -3397.3427 KinEng = 639.4397 Temp = 294.6687 -PotEng = -4036.7824 E_bond = 1.4960 E_angle = 2.9850 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.3613 -E_coul = 14639.8334 E_long = -19427.4581 Press = -387.6973 -Volume = 10988.5949 -SHAKE stats (type/ave/delta) on step 313000 - 3 1.00009 8.1981e-06 - 4 109.47 0.000898546 ----------------- Step 313000 ----- CPU = 857.7232 (sec) ---------------- -TotEng = -3387.2026 KinEng = 653.8439 Temp = 301.3064 -PotEng = -4041.0465 E_bond = 0.5496 E_angle = 4.6248 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.7165 -E_coul = 14596.2786 E_long = -19429.2161 Press = 245.2066 -Volume = 11011.4929 -SHAKE stats (type/ave/delta) on step 314000 - 3 1.00011 5.29715e-06 - 4 109.47 0.000483812 ----------------- Step 314000 ----- CPU = 860.6293 (sec) ---------------- -TotEng = -3380.0884 KinEng = 641.3191 Temp = 295.5347 -PotEng = -4021.4076 E_bond = 3.2620 E_angle = 1.4854 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.5838 -E_coul = 14648.6953 E_long = -19427.4339 Press = -244.8333 -Volume = 10769.8499 -SHAKE stats (type/ave/delta) on step 315000 - 3 1.00015 1.33049e-05 - 4 109.47 0.00122189 ----------------- Step 315000 ----- CPU = 863.3637 (sec) ---------------- -TotEng = -3424.5057 KinEng = 629.7697 Temp = 290.2125 -PotEng = -4054.2754 E_bond = 1.7200 E_angle = 2.6383 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.8181 -E_coul = 14624.2337 E_long = -19427.6855 Press = -550.9207 -Volume = 10934.8321 -SHAKE stats (type/ave/delta) on step 316000 - 3 0.99984 1.2961e-05 - 4 109.47 0.000964292 ----------------- Step 316000 ----- CPU = 866.0706 (sec) ---------------- -TotEng = -3336.1616 KinEng = 680.0933 Temp = 313.4027 -PotEng = -4016.2549 E_bond = 1.3846 E_angle = 3.1313 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.0979 -E_coul = 14663.2003 E_long = -19426.0690 Press = -232.8746 -Volume = 11093.9842 -SHAKE stats (type/ave/delta) on step 317000 - 3 0.999976 5.54899e-06 - 4 109.47 0.000508098 ----------------- Step 317000 ----- CPU = 868.8182 (sec) ---------------- -TotEng = -3364.3926 KinEng = 655.6523 Temp = 302.1398 -PotEng = -4020.0449 E_bond = 2.5199 E_angle = 3.4478 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.9272 -E_coul = 14681.1756 E_long = -19426.1155 Press = -734.3454 -Volume = 10806.2314 -SHAKE stats (type/ave/delta) on step 318000 - 3 0.999902 3.57584e-06 - 4 109.47 0.000475682 ----------------- Step 318000 ----- CPU = 871.7150 (sec) ---------------- -TotEng = -3325.1201 KinEng = 675.9589 Temp = 311.4975 -PotEng = -4001.0790 E_bond = 0.5191 E_angle = 2.9143 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.3512 -E_coul = 14739.8985 E_long = -19425.7622 Press = -1504.9118 -Volume = 11060.8284 -SHAKE stats (type/ave/delta) on step 319000 - 3 1.00009 3.80378e-06 - 4 109.47 0.000380108 ----------------- Step 319000 ----- CPU = 874.6184 (sec) ---------------- -TotEng = -3385.0167 KinEng = 663.5570 Temp = 305.7824 -PotEng = -4048.5737 E_bond = 2.1249 E_angle = 3.0258 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 843.3455 -E_coul = 14526.2910 E_long = -19423.3608 Press = 1607.0233 -Volume = 10984.1728 -SHAKE stats (type/ave/delta) on step 320000 - 3 0.999868 5.36756e-06 - 4 109.47 0.000462938 ----------------- Step 320000 ----- CPU = 877.5247 (sec) ---------------- -TotEng = -3363.0607 KinEng = 656.6931 Temp = 302.6194 -PotEng = -4019.7538 E_bond = 2.8976 E_angle = 2.2353 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.0934 -E_coul = 14627.3533 E_long = -19426.3335 Press = -163.0997 -Volume = 11209.1494 -SHAKE stats (type/ave/delta) on step 321000 - 3 1.00012 1.20099e-05 - 4 109.47 0.000999931 ----------------- Step 321000 ----- CPU = 880.4415 (sec) ---------------- -TotEng = -3416.4108 KinEng = 644.9452 Temp = 297.2057 -PotEng = -4061.3560 E_bond = 1.1635 E_angle = 1.7443 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5642 -E_coul = 14651.6521 E_long = -19426.4802 Press = -820.0123 -Volume = 10766.0611 -SHAKE stats (type/ave/delta) on step 322000 - 3 0.999932 7.36918e-06 - 4 109.47 0.00069751 ----------------- Step 322000 ----- CPU = 883.1660 (sec) ---------------- -TotEng = -3334.1305 KinEng = 658.9278 Temp = 303.6492 -PotEng = -3993.0584 E_bond = 3.1073 E_angle = 3.0826 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7648 -E_coul = 14663.5878 E_long = -19425.6009 Press = 525.7638 -Volume = 10881.7578 -SHAKE stats (type/ave/delta) on step 323000 - 3 1.00006 6.34072e-06 - 4 109.47 0.000578499 ----------------- Step 323000 ----- CPU = 885.9232 (sec) ---------------- -TotEng = -3380.0864 KinEng = 637.5206 Temp = 293.7843 -PotEng = -4017.6070 E_bond = 1.4454 E_angle = 3.7781 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.4880 -E_coul = 14615.5435 E_long = -19426.8620 Press = 984.0276 -Volume = 10724.1032 -SHAKE stats (type/ave/delta) on step 324000 - 3 0.999963 8.582e-06 - 4 109.47 0.000613839 ----------------- Step 324000 ----- CPU = 888.8134 (sec) ---------------- -TotEng = -3400.5514 KinEng = 623.8468 Temp = 287.4831 -PotEng = -4024.3982 E_bond = 3.3510 E_angle = 2.6326 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.6044 -E_coul = 14682.0940 E_long = -19426.0802 Press = -1170.4954 -Volume = 10889.9420 -SHAKE stats (type/ave/delta) on step 325000 - 3 0.999798 3.78996e-06 - 4 109.47 0.000410224 ----------------- Step 325000 ----- CPU = 891.6354 (sec) ---------------- -TotEng = -3396.7645 KinEng = 660.0771 Temp = 304.1788 -PotEng = -4056.8417 E_bond = 2.3088 E_angle = 1.7213 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.6525 -E_coul = 14613.7959 E_long = -19429.3202 Press = 81.1130 -Volume = 10826.0351 -SHAKE stats (type/ave/delta) on step 326000 - 3 1.00002 7.09696e-06 - 4 109.47 0.000557359 ----------------- Step 326000 ----- CPU = 894.3605 (sec) ---------------- -TotEng = -3380.5698 KinEng = 632.2724 Temp = 291.3658 -PotEng = -4012.8422 E_bond = 3.8777 E_angle = 1.5377 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.2399 -E_coul = 14649.3042 E_long = -19427.8017 Press = 328.0200 -Volume = 10684.1768 -SHAKE stats (type/ave/delta) on step 327000 - 3 1.00011 4.81565e-06 - 4 109.47 0.000382767 ----------------- Step 327000 ----- CPU = 897.0480 (sec) ---------------- -TotEng = -3348.6672 KinEng = 630.6058 Temp = 290.5978 -PotEng = -3979.2731 E_bond = 2.2516 E_angle = 2.2630 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.6461 -E_coul = 14761.1466 E_long = -19426.5803 Press = -1088.9875 -Volume = 10906.9946 -SHAKE stats (type/ave/delta) on step 328000 - 3 0.999919 6.89377e-06 - 4 109.47 0.000779419 ----------------- Step 328000 ----- CPU = 899.8918 (sec) ---------------- -TotEng = -3353.5978 KinEng = 646.0105 Temp = 297.6966 -PotEng = -3999.6083 E_bond = 1.8582 E_angle = 1.1066 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.4541 -E_coul = 14637.1378 E_long = -19428.1651 Press = 840.8872 -Volume = 10853.8905 -SHAKE stats (type/ave/delta) on step 329000 - 3 1.00008 7.84749e-06 - 4 109.47 0.000659455 ----------------- Step 329000 ----- CPU = 902.6550 (sec) ---------------- -TotEng = -3353.4233 KinEng = 651.5483 Temp = 300.2486 -PotEng = -4004.9717 E_bond = 1.1399 E_angle = 1.0214 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.1682 -E_coul = 14728.3124 E_long = -19426.6137 Press = -486.3916 -Volume = 10581.6951 -SHAKE stats (type/ave/delta) on step 330000 - 3 0.999998 5.6086e-06 - 4 109.47 0.000574341 ----------------- Step 330000 ----- CPU = 905.3836 (sec) ---------------- -TotEng = -3375.0790 KinEng = 661.5113 Temp = 304.8398 -PotEng = -4036.5903 E_bond = 2.4549 E_angle = 2.8874 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1656 -E_coul = 14652.7503 E_long = -19425.8484 Press = -444.5147 -Volume = 10695.9128 -SHAKE stats (type/ave/delta) on step 331000 - 3 0.999871 4.54633e-06 - 4 109.47 0.000424105 ----------------- Step 331000 ----- CPU = 908.0309 (sec) ---------------- -TotEng = -3368.2438 KinEng = 680.1155 Temp = 313.4130 -PotEng = -4048.3592 E_bond = 2.1276 E_angle = 1.8692 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.4047 -E_coul = 14658.9201 E_long = -19425.6808 Press = -844.6503 -Volume = 10722.8771 -SHAKE stats (type/ave/delta) on step 332000 - 3 0.999974 8.13658e-06 - 4 109.47 0.000787481 ----------------- Step 332000 ----- CPU = 910.7543 (sec) ---------------- -TotEng = -3385.3810 KinEng = 665.4682 Temp = 306.6632 -PotEng = -4050.8492 E_bond = 2.0936 E_angle = 5.3144 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.9926 -E_coul = 14598.4792 E_long = -19426.7291 Press = -32.1709 -Volume = 10892.6297 -SHAKE stats (type/ave/delta) on step 333000 - 3 0.999907 4.36659e-06 - 4 109.47 0.000448794 ----------------- Step 333000 ----- CPU = 913.2809 (sec) ---------------- -TotEng = -3312.9119 KinEng = 644.5443 Temp = 297.0209 -PotEng = -3957.4562 E_bond = 3.0089 E_angle = 3.1962 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7836 -E_coul = 14699.8096 E_long = -19426.2545 Press = 698.0548 -Volume = 11017.5791 -SHAKE stats (type/ave/delta) on step 334000 - 3 0.999977 5.08275e-06 - 4 109.47 0.000438741 ----------------- Step 334000 ----- CPU = 915.8081 (sec) ---------------- -TotEng = -3369.6311 KinEng = 653.6800 Temp = 301.2309 -PotEng = -4023.3110 E_bond = 1.8271 E_angle = 4.1647 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.1432 -E_coul = 14631.3201 E_long = -19428.7662 Press = 18.1717 -Volume = 10897.0555 -SHAKE stats (type/ave/delta) on step 335000 - 3 1.00002 1.00079e-05 - 4 109.47 0.00112342 ----------------- Step 335000 ----- CPU = 918.4305 (sec) ---------------- -TotEng = -3345.1172 KinEng = 647.8952 Temp = 298.5651 -PotEng = -3993.0125 E_bond = 1.4412 E_angle = 1.9928 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.5199 -E_coul = 14678.4828 E_long = -19425.4492 Press = -0.8804 -Volume = 10971.3984 -SHAKE stats (type/ave/delta) on step 336000 - 3 1.00001 5.12899e-06 - 4 109.47 0.000454678 ----------------- Step 336000 ----- CPU = 921.1235 (sec) ---------------- -TotEng = -3365.1948 KinEng = 651.9780 Temp = 300.4466 -PotEng = -4017.1728 E_bond = 2.6285 E_angle = 3.7717 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1615 -E_coul = 14643.1680 E_long = -19425.9025 Press = 328.2579 -Volume = 10902.0444 -SHAKE stats (type/ave/delta) on step 337000 - 3 1.00004 1.05475e-05 - 4 109.47 0.000913586 ----------------- Step 337000 ----- CPU = 923.8353 (sec) ---------------- -TotEng = -3329.8774 KinEng = 655.5464 Temp = 302.0910 -PotEng = -3985.4238 E_bond = 2.0554 E_angle = 3.2900 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.9798 -E_coul = 14752.2629 E_long = -19428.0119 Press = -1056.0472 -Volume = 10840.9300 -SHAKE stats (type/ave/delta) on step 338000 - 3 0.999952 7.60295e-06 - 4 109.47 0.000410664 ----------------- Step 338000 ----- CPU = 926.5252 (sec) ---------------- -TotEng = -3404.7316 KinEng = 627.3734 Temp = 289.1082 -PotEng = -4032.1050 E_bond = 1.8976 E_angle = 3.3498 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5395 -E_coul = 14635.3309 E_long = -19426.2229 Press = -665.9065 -Volume = 11131.1519 -SHAKE stats (type/ave/delta) on step 339000 - 3 1.00001 5.28955e-06 - 4 109.47 0.000433079 ----------------- Step 339000 ----- CPU = 929.2791 (sec) ---------------- -TotEng = -3407.4896 KinEng = 638.4884 Temp = 294.2303 -PotEng = -4045.9780 E_bond = 4.3332 E_angle = 2.1170 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.1221 -E_coul = 14599.8609 E_long = -19428.4112 Press = 295.5534 -Volume = 11093.8259 -SHAKE stats (type/ave/delta) on step 340000 - 3 0.99993 1.09282e-05 - 4 109.47 0.00123634 ----------------- Step 340000 ----- CPU = 932.0316 (sec) ---------------- -TotEng = -3465.3068 KinEng = 630.9968 Temp = 290.7779 -PotEng = -4096.3036 E_bond = 2.1687 E_angle = 1.1753 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.1948 -E_coul = 14565.2571 E_long = -19426.0996 Press = -288.4331 -Volume = 10811.1023 -SHAKE stats (type/ave/delta) on step 341000 - 3 1.00002 5.3535e-06 - 4 109.47 0.000491729 ----------------- Step 341000 ----- CPU = 934.8048 (sec) ---------------- -TotEng = -3427.4282 KinEng = 626.3917 Temp = 288.6558 -PotEng = -4053.8198 E_bond = 1.4694 E_angle = 0.9931 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.7724 -E_coul = 14676.4901 E_long = -19424.5449 Press = -1588.6916 -Volume = 10772.3635 -SHAKE stats (type/ave/delta) on step 342000 - 3 1.00007 4.86082e-06 - 4 109.47 0.000499773 ----------------- Step 342000 ----- CPU = 937.5116 (sec) ---------------- -TotEng = -3446.7885 KinEng = 584.2479 Temp = 269.2350 -PotEng = -4031.0364 E_bond = 1.5278 E_angle = 2.4472 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.7846 -E_coul = 14634.3461 E_long = -19426.1423 Press = -207.1691 -Volume = 10779.9054 -SHAKE stats (type/ave/delta) on step 343000 - 3 0.999923 4.46915e-06 - 4 109.47 0.000380355 ----------------- Step 343000 ----- CPU = 940.4524 (sec) ---------------- -TotEng = -3355.5319 KinEng = 639.1250 Temp = 294.5236 -PotEng = -3994.6569 E_bond = 3.4350 E_angle = 0.9355 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.2685 -E_coul = 14700.6776 E_long = -19423.9735 Press = -472.6347 -Volume = 10964.4822 -SHAKE stats (type/ave/delta) on step 344000 - 3 0.999964 6.79339e-06 - 4 109.47 0.000729753 ----------------- Step 344000 ----- CPU = 943.3588 (sec) ---------------- -TotEng = -3363.5797 KinEng = 646.3523 Temp = 297.8541 -PotEng = -4009.9320 E_bond = 1.1827 E_angle = 2.7215 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.4493 -E_coul = 14595.8597 E_long = -19425.1452 Press = 1552.4426 -Volume = 10631.7683 -SHAKE stats (type/ave/delta) on step 345000 - 3 0.999967 9.38277e-06 - 4 109.47 0.000841963 ----------------- Step 345000 ----- CPU = 946.2807 (sec) ---------------- -TotEng = -3397.3538 KinEng = 612.8131 Temp = 282.3985 -PotEng = -4010.1669 E_bond = 2.7693 E_angle = 2.3291 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.6886 -E_coul = 14695.4019 E_long = -19426.3558 Press = -523.5935 -Volume = 10770.0157 -SHAKE stats (type/ave/delta) on step 346000 - 3 1.00008 6.06352e-06 - 4 109.47 0.000528923 ----------------- Step 346000 ----- CPU = 949.2902 (sec) ---------------- -TotEng = -3343.6335 KinEng = 656.5009 Temp = 302.5309 -PotEng = -4000.1344 E_bond = 2.1777 E_angle = 3.2250 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.7563 -E_coul = 14738.5581 E_long = -19428.8515 Press = -1200.3518 -Volume = 10897.2879 -SHAKE stats (type/ave/delta) on step 347000 - 3 0.999956 3.97353e-06 - 4 109.47 0.000498939 ----------------- Step 347000 ----- CPU = 952.0881 (sec) ---------------- -TotEng = -3315.7020 KinEng = 671.2023 Temp = 309.3056 -PotEng = -3986.9043 E_bond = 1.3619 E_angle = 4.3771 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.6415 -E_coul = 14685.0711 E_long = -19424.3560 Press = 227.9248 -Volume = 10949.1352 -SHAKE stats (type/ave/delta) on step 348000 - 3 1.00016 6.31479e-06 - 4 109.47 0.000430793 ----------------- Step 348000 ----- CPU = 954.7440 (sec) ---------------- -TotEng = -3357.7476 KinEng = 658.6440 Temp = 303.5184 -PotEng = -4016.3916 E_bond = 3.3643 E_angle = 2.8220 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.5016 -E_coul = 14661.0088 E_long = -19426.0883 Press = -804.8654 -Volume = 11160.8839 -SHAKE stats (type/ave/delta) on step 349000 - 3 0.999927 6.80583e-06 - 4 109.47 0.000947228 ----------------- Step 349000 ----- CPU = 957.4692 (sec) ---------------- -TotEng = -3318.2753 KinEng = 691.1726 Temp = 318.5084 -PotEng = -4009.4479 E_bond = 0.4705 E_angle = 1.8472 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.0779 -E_coul = 14641.5173 E_long = -19425.3608 Press = 1077.0772 -Volume = 10497.3977 -SHAKE stats (type/ave/delta) on step 350000 - 3 1.00015 1.09925e-05 - 4 109.47 0.000880203 ----------------- Step 350000 ----- CPU = 960.3227 (sec) ---------------- -TotEng = -3355.9402 KinEng = 633.3244 Temp = 291.8506 -PotEng = -3989.2646 E_bond = 2.1862 E_angle = 1.6978 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.1906 -E_coul = 14678.7775 E_long = -19425.1168 Press = -111.6754 -Volume = 11160.7991 -SHAKE stats (type/ave/delta) on step 351000 - 3 1.00006 7.5569e-06 - 4 109.47 0.000578359 ----------------- Step 351000 ----- CPU = 963.0714 (sec) ---------------- -TotEng = -3344.9547 KinEng = 657.4851 Temp = 302.9844 -PotEng = -4002.4398 E_bond = 2.4127 E_angle = 0.9813 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.3822 -E_coul = 14680.7893 E_long = -19425.0053 Press = 25.1025 -Volume = 10855.9200 -SHAKE stats (type/ave/delta) on step 352000 - 3 1.00004 9.63628e-06 - 4 109.47 0.000958977 ----------------- Step 352000 ----- CPU = 965.8271 (sec) ---------------- -TotEng = -3370.3772 KinEng = 652.2389 Temp = 300.5668 -PotEng = -4022.6161 E_bond = 2.1113 E_angle = 1.3341 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.9433 -E_coul = 14675.4666 E_long = -19424.4713 Press = -637.2892 -Volume = 10805.9635 -SHAKE stats (type/ave/delta) on step 353000 - 3 1.00007 6.18241e-06 - 4 109.47 0.000514083 ----------------- Step 353000 ----- CPU = 968.7287 (sec) ---------------- -TotEng = -3389.7531 KinEng = 649.6941 Temp = 299.3941 -PotEng = -4039.4472 E_bond = 2.3242 E_angle = 1.8255 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0473 -E_coul = 14647.2966 E_long = -19425.9408 Press = -451.2404 -Volume = 10731.3807 -SHAKE stats (type/ave/delta) on step 354000 - 3 0.999936 4.60732e-06 - 4 109.47 0.000392116 ----------------- Step 354000 ----- CPU = 971.8510 (sec) ---------------- -TotEng = -3384.3631 KinEng = 630.6328 Temp = 290.6102 -PotEng = -4014.9959 E_bond = 0.9617 E_angle = 1.4177 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.4219 -E_coul = 14635.8919 E_long = -19424.6891 Press = 232.5829 -Volume = 10872.6814 -SHAKE stats (type/ave/delta) on step 355000 - 3 0.999887 7.40565e-06 - 4 109.47 0.000829852 ----------------- Step 355000 ----- CPU = 974.8144 (sec) ---------------- -TotEng = -3420.3779 KinEng = 642.2648 Temp = 295.9705 -PotEng = -4062.6426 E_bond = 1.2550 E_angle = 1.3423 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3037 -E_coul = 14610.1691 E_long = -19425.7127 Press = -423.1752 -Volume = 10850.3556 -SHAKE stats (type/ave/delta) on step 356000 - 3 0.999959 5.19465e-06 - 4 109.47 0.000391242 ----------------- Step 356000 ----- CPU = 977.6385 (sec) ---------------- -TotEng = -3369.4260 KinEng = 671.3738 Temp = 309.3846 -PotEng = -4040.7998 E_bond = 2.0808 E_angle = 1.1008 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.2076 -E_coul = 14628.5735 E_long = -19423.7626 Press = -116.0612 -Volume = 10792.2451 -SHAKE stats (type/ave/delta) on step 357000 - 3 0.999975 1.13089e-05 - 4 109.47 0.00103465 ----------------- Step 357000 ----- CPU = 980.4823 (sec) ---------------- -TotEng = -3317.3317 KinEng = 668.2509 Temp = 307.9455 -PotEng = -3985.5825 E_bond = 0.9968 E_angle = 2.1033 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.4371 -E_coul = 14713.8006 E_long = -19425.9203 Press = -15.0835 -Volume = 10794.8129 -SHAKE stats (type/ave/delta) on step 358000 - 3 1.00018 1.18302e-05 - 4 109.47 0.000817996 ----------------- Step 358000 ----- CPU = 983.2011 (sec) ---------------- -TotEng = -3384.1745 KinEng = 638.0096 Temp = 294.0096 -PotEng = -4022.1841 E_bond = 2.2415 E_angle = 1.6803 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.6953 -E_coul = 14674.1924 E_long = -19427.9937 Press = -360.3002 -Volume = 10876.2444 -SHAKE stats (type/ave/delta) on step 359000 - 3 0.999927 1.2036e-05 - 4 109.47 0.00109053 ----------------- Step 359000 ----- CPU = 985.8925 (sec) ---------------- -TotEng = -3348.9039 KinEng = 635.4777 Temp = 292.8429 -PotEng = -3984.3817 E_bond = 2.0822 E_angle = 1.7210 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3375 -E_coul = 14716.2535 E_long = -19426.7759 Press = -572.8614 -Volume = 11094.7328 -SHAKE stats (type/ave/delta) on step 360000 - 3 0.99995 3.36926e-06 - 4 109.47 0.000376886 ----------------- Step 360000 ----- CPU = 988.6434 (sec) ---------------- -TotEng = -3374.5419 KinEng = 640.6036 Temp = 295.2050 -PotEng = -4015.1456 E_bond = 1.3451 E_angle = 1.0648 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.7290 -E_coul = 14653.6756 E_long = -19426.9600 Press = 128.4610 -Volume = 10883.6478 -SHAKE stats (type/ave/delta) on step 361000 - 3 0.999907 4.2431e-06 - 4 109.47 0.000387356 ----------------- Step 361000 ----- CPU = 991.3408 (sec) ---------------- -TotEng = -3402.8098 KinEng = 620.7563 Temp = 286.0589 -PotEng = -4023.5660 E_bond = 1.0592 E_angle = 1.1654 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.5106 -E_coul = 14615.1900 E_long = -19425.4913 Press = 336.6880 -Volume = 11033.5547 -SHAKE stats (type/ave/delta) on step 362000 - 3 0.999986 1.48163e-05 - 4 109.47 0.0014896 ----------------- Step 362000 ----- CPU = 993.9905 (sec) ---------------- -TotEng = -3368.1883 KinEng = 666.6351 Temp = 307.2009 -PotEng = -4034.8234 E_bond = 2.3007 E_angle = 1.0393 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.3360 -E_coul = 14617.3588 E_long = -19423.8582 Press = 120.5396 -Volume = 11127.3642 -SHAKE stats (type/ave/delta) on step 363000 - 3 0.999942 5.60338e-06 - 4 109.47 0.000574612 ----------------- Step 363000 ----- CPU = 996.6740 (sec) ---------------- -TotEng = -3437.1140 KinEng = 621.3195 Temp = 286.3184 -PotEng = -4058.4335 E_bond = 1.5282 E_angle = 1.4043 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.4428 -E_coul = 14579.1662 E_long = -19427.9751 Press = 347.3560 -Volume = 10686.6383 -SHAKE stats (type/ave/delta) on step 364000 - 3 0.999874 4.71383e-06 - 4 109.47 0.000541957 ----------------- Step 364000 ----- CPU = 999.5851 (sec) ---------------- -TotEng = -3361.1552 KinEng = 639.0913 Temp = 294.5081 -PotEng = -4000.2464 E_bond = 1.2420 E_angle = 1.7805 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 839.3355 -E_coul = 14585.3733 E_long = -19427.9777 Press = 2594.8275 -Volume = 10568.0486 -SHAKE stats (type/ave/delta) on step 365000 - 3 0.999957 5.31289e-06 - 4 109.47 0.00046115 ----------------- Step 365000 ----- CPU = 1002.4031 (sec) ---------------- -TotEng = -3309.7978 KinEng = 693.3489 Temp = 319.5112 -PotEng = -4003.1467 E_bond = 1.0273 E_angle = 1.2090 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.7879 -E_coul = 14716.1329 E_long = -19427.3038 Press = -665.9786 -Volume = 10812.0866 -SHAKE stats (type/ave/delta) on step 366000 - 3 0.999956 1.3881e-05 - 4 109.47 0.00078932 ----------------- Step 366000 ----- CPU = 1005.0740 (sec) ---------------- -TotEng = -3350.2711 KinEng = 634.9585 Temp = 292.6036 -PotEng = -3985.2296 E_bond = 1.2498 E_angle = 1.6557 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.1895 -E_coul = 14739.1368 E_long = -19425.4613 Press = -883.1577 -Volume = 10937.0406 -SHAKE stats (type/ave/delta) on step 367000 - 3 1.00004 9.37201e-06 - 4 109.47 0.000687279 ----------------- Step 367000 ----- CPU = 1007.7823 (sec) ---------------- -TotEng = -3343.4361 KinEng = 653.8765 Temp = 301.3214 -PotEng = -3997.3125 E_bond = 1.5715 E_angle = 1.6985 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.5315 -E_coul = 14695.7540 E_long = -19428.8679 Press = 394.4486 -Volume = 10582.0253 -SHAKE stats (type/ave/delta) on step 368000 - 3 0.999899 9.83612e-06 - 4 109.47 0.000828719 ----------------- Step 368000 ----- CPU = 1010.5426 (sec) ---------------- -TotEng = -3423.6135 KinEng = 648.0931 Temp = 298.6563 -PotEng = -4071.7066 E_bond = 1.7784 E_angle = 1.0615 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.6925 -E_coul = 14574.1745 E_long = -19426.4135 Press = 342.2471 -Volume = 10579.2433 -SHAKE stats (type/ave/delta) on step 369000 - 3 1.00004 4.83706e-06 - 4 109.47 0.000482301 ----------------- Step 369000 ----- CPU = 1013.2050 (sec) ---------------- -TotEng = -3340.8022 KinEng = 652.8330 Temp = 300.8406 -PotEng = -3993.6352 E_bond = 2.5670 E_angle = 1.9190 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.2401 -E_coul = 14753.4989 E_long = -19425.8602 Press = -1492.1514 -Volume = 11021.4108 -SHAKE stats (type/ave/delta) on step 370000 - 3 1.0001 7.9108e-06 - 4 109.47 0.000862086 ----------------- Step 370000 ----- CPU = 1016.0366 (sec) ---------------- -TotEng = -3385.9422 KinEng = 640.0225 Temp = 294.9372 -PotEng = -4025.9647 E_bond = 1.8132 E_angle = 1.6846 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.7052 -E_coul = 14621.2078 E_long = -19428.3756 Press = 491.8110 -Volume = 10871.5233 -SHAKE stats (type/ave/delta) on step 371000 - 3 1.00007 6.4175e-06 - 4 109.47 0.000705718 ----------------- Step 371000 ----- CPU = 1018.7315 (sec) ---------------- -TotEng = -3366.2978 KinEng = 652.3080 Temp = 300.5986 -PotEng = -4018.6058 E_bond = 2.0434 E_angle = 1.6865 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.6408 -E_coul = 14582.9704 E_long = -19426.9468 Press = 1436.9363 -Volume = 10803.2300 -SHAKE stats (type/ave/delta) on step 372000 - 3 0.999973 5.23571e-06 - 4 109.47 0.000349208 ----------------- Step 372000 ----- CPU = 1021.3062 (sec) ---------------- -TotEng = -3382.8700 KinEng = 638.3420 Temp = 294.1628 -PotEng = -4021.2120 E_bond = 0.5804 E_angle = 2.6318 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.0825 -E_coul = 14630.8687 E_long = -19424.3755 Press = 468.8486 -Volume = 10735.6910 -SHAKE stats (type/ave/delta) on step 373000 - 3 0.999953 3.7237e-06 - 4 109.47 0.000354921 ----------------- Step 373000 ----- CPU = 1023.8533 (sec) ---------------- -TotEng = -3352.7760 KinEng = 672.5773 Temp = 309.9392 -PotEng = -4025.3533 E_bond = 1.9122 E_angle = 1.8323 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.9675 -E_coul = 14643.4886 E_long = -19426.5539 Press = 175.6769 -Volume = 10895.5737 -SHAKE stats (type/ave/delta) on step 374000 - 3 0.999965 6.42626e-06 - 4 109.47 0.000521615 ----------------- Step 374000 ----- CPU = 1026.4980 (sec) ---------------- -TotEng = -3410.9894 KinEng = 662.2993 Temp = 305.2029 -PotEng = -4073.2888 E_bond = 2.1075 E_angle = 1.3618 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.1463 -E_coul = 14558.9899 E_long = -19427.8942 Press = 949.6457 -Volume = 10509.0448 -SHAKE stats (type/ave/delta) on step 375000 - 3 1.00006 8.75347e-06 - 4 109.47 0.00070132 ----------------- Step 375000 ----- CPU = 1029.2254 (sec) ---------------- -TotEng = -3347.6577 KinEng = 678.1542 Temp = 312.5092 -PotEng = -4025.8119 E_bond = 2.4399 E_angle = 2.0577 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.0984 -E_coul = 14616.4339 E_long = -19427.8418 Press = 436.3479 -Volume = 10765.0059 -SHAKE stats (type/ave/delta) on step 376000 - 3 0.999998 8.65825e-06 - 4 109.47 0.000768737 ----------------- Step 376000 ----- CPU = 1032.2664 (sec) ---------------- -TotEng = -3425.4025 KinEng = 637.5838 Temp = 293.8134 -PotEng = -4062.9863 E_bond = 1.7790 E_angle = 2.1008 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.4535 -E_coul = 14553.6074 E_long = -19425.9270 Press = 458.8400 -Volume = 11034.8925 -SHAKE stats (type/ave/delta) on step 377000 - 3 0.99999 1.11108e-05 - 4 109.47 0.000844317 ----------------- Step 377000 ----- CPU = 1035.4378 (sec) ---------------- -TotEng = -3405.5247 KinEng = 638.0574 Temp = 294.0316 -PotEng = -4043.5821 E_bond = 1.8431 E_angle = 2.3991 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.5240 -E_coul = 14680.3487 E_long = -19429.6971 Press = -1537.3709 -Volume = 11068.4071 -SHAKE stats (type/ave/delta) on step 378000 - 3 0.999966 5.28521e-06 - 4 109.47 0.000378527 ----------------- Step 378000 ----- CPU = 1038.4045 (sec) ---------------- -TotEng = -3394.2261 KinEng = 648.5119 Temp = 298.8493 -PotEng = -4042.7380 E_bond = 0.3274 E_angle = 2.6915 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 817.3830 -E_coul = 14560.4083 E_long = -19423.5482 Press = 1365.5790 -Volume = 10747.7884 -SHAKE stats (type/ave/delta) on step 379000 - 3 0.999939 4.72519e-06 - 4 109.47 0.000448313 ----------------- Step 379000 ----- CPU = 1041.4675 (sec) ---------------- -TotEng = -3367.4380 KinEng = 677.4568 Temp = 312.1878 -PotEng = -4044.8948 E_bond = 3.4326 E_angle = 3.5253 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.2503 -E_coul = 14590.9969 E_long = -19427.1000 Press = 90.1357 -Volume = 11040.1985 -SHAKE stats (type/ave/delta) on step 380000 - 3 0.999964 1.30643e-05 - 4 109.47 0.00135097 ----------------- Step 380000 ----- CPU = 1044.4183 (sec) ---------------- -TotEng = -3389.1163 KinEng = 634.5546 Temp = 292.4175 -PotEng = -4023.6709 E_bond = 2.0368 E_angle = 3.0102 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8357 -E_coul = 14649.9973 E_long = -19427.5509 Press = 70.0435 -Volume = 10736.7989 -SHAKE stats (type/ave/delta) on step 381000 - 3 1.00003 5.06915e-06 - 4 109.47 0.000458842 ----------------- Step 381000 ----- CPU = 1047.3343 (sec) ---------------- -TotEng = -3366.3957 KinEng = 678.2119 Temp = 312.5358 -PotEng = -4044.6076 E_bond = 2.7152 E_angle = 2.4582 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.5701 -E_coul = 14597.7688 E_long = -19423.1198 Press = 41.5081 -Volume = 10841.1280 -SHAKE stats (type/ave/delta) on step 382000 - 3 1.00004 3.65738e-06 - 4 109.47 0.000387635 ----------------- Step 382000 ----- CPU = 1050.2095 (sec) ---------------- -TotEng = -3387.2479 KinEng = 687.5237 Temp = 316.8269 -PotEng = -4074.7716 E_bond = 2.5210 E_angle = 1.1607 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 831.4019 -E_coul = 14519.3178 E_long = -19429.1729 Press = 1528.2627 -Volume = 10705.2665 -SHAKE stats (type/ave/delta) on step 383000 - 3 1.00001 6.59058e-06 - 4 109.47 0.000616247 ----------------- Step 383000 ----- CPU = 1052.9916 (sec) ---------------- -TotEng = -3333.6452 KinEng = 651.8304 Temp = 300.3786 -PotEng = -3985.4757 E_bond = 3.7738 E_angle = 1.6637 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.3340 -E_coul = 14713.1051 E_long = -19425.3522 Press = -634.8926 -Volume = 11151.7337 -SHAKE stats (type/ave/delta) on step 384000 - 3 0.999955 5.51137e-06 - 4 109.47 0.000462069 ----------------- Step 384000 ----- CPU = 1055.9361 (sec) ---------------- -TotEng = -3344.2607 KinEng = 666.4075 Temp = 307.0960 -PotEng = -4010.6681 E_bond = 2.1051 E_angle = 2.5780 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.6088 -E_coul = 14628.8847 E_long = -19426.8447 Press = 544.4750 -Volume = 10816.8238 -SHAKE stats (type/ave/delta) on step 385000 - 3 0.999961 1.40823e-05 - 4 109.47 0.00205023 ----------------- Step 385000 ----- CPU = 1058.7779 (sec) ---------------- -TotEng = -3362.5475 KinEng = 616.0210 Temp = 283.8768 -PotEng = -3978.5685 E_bond = 2.5686 E_angle = 2.1361 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.5613 -E_coul = 14676.9090 E_long = -19428.7436 Press = 771.6954 -Volume = 10849.9417 -SHAKE stats (type/ave/delta) on step 386000 - 3 1.00002 4.85799e-06 - 4 109.47 0.000400797 ----------------- Step 386000 ----- CPU = 1061.6157 (sec) ---------------- -TotEng = -3386.9049 KinEng = 617.9972 Temp = 284.7874 -PotEng = -4004.9021 E_bond = 1.7357 E_angle = 1.5261 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.3101 -E_coul = 14685.2712 E_long = -19426.7452 Press = -327.7803 -Volume = 10734.8624 -SHAKE stats (type/ave/delta) on step 387000 - 3 0.999877 4.24985e-06 - 4 109.47 0.00035037 ----------------- Step 387000 ----- CPU = 1064.4792 (sec) ---------------- -TotEng = -3402.6030 KinEng = 618.3072 Temp = 284.9303 -PotEng = -4020.9101 E_bond = 2.0182 E_angle = 2.8740 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.0757 -E_coul = 14667.4460 E_long = -19425.3241 Press = -744.7448 -Volume = 10890.0521 -SHAKE stats (type/ave/delta) on step 388000 - 3 1.00018 5.01421e-06 - 4 109.47 0.000405954 ----------------- Step 388000 ----- CPU = 1067.3261 (sec) ---------------- -TotEng = -3383.4340 KinEng = 661.2656 Temp = 304.7265 -PotEng = -4044.6996 E_bond = 1.9468 E_angle = 1.3774 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.4941 -E_coul = 14638.6663 E_long = -19426.1843 Press = -381.6593 -Volume = 10724.6407 -SHAKE stats (type/ave/delta) on step 389000 - 3 1.00001 7.54855e-06 - 4 109.47 0.000553206 ----------------- Step 389000 ----- CPU = 1070.2151 (sec) ---------------- -TotEng = -3332.9147 KinEng = 652.6714 Temp = 300.7661 -PotEng = -3985.5861 E_bond = 1.9941 E_angle = 1.4710 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.5492 -E_coul = 14743.6397 E_long = -19426.2402 Press = -813.7741 -Volume = 10840.9242 -SHAKE stats (type/ave/delta) on step 390000 - 3 1.00013 3.37653e-06 - 4 109.47 0.000374206 ----------------- Step 390000 ----- CPU = 1072.9715 (sec) ---------------- -TotEng = -3372.9060 KinEng = 681.2345 Temp = 313.9286 -PotEng = -4054.1405 E_bond = 2.6356 E_angle = 3.2664 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.4115 -E_coul = 14586.0441 E_long = -19426.4980 Press = 294.5580 -Volume = 10993.0344 -SHAKE stats (type/ave/delta) on step 391000 - 3 1.00001 1.1805e-05 - 4 109.47 0.0011139 ----------------- Step 391000 ----- CPU = 1075.7279 (sec) ---------------- -TotEng = -3422.2424 KinEng = 661.0994 Temp = 304.6499 -PotEng = -4083.3417 E_bond = 1.8191 E_angle = 3.5147 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.6338 -E_coul = 14622.8891 E_long = -19427.1984 Press = -1310.3372 -Volume = 10842.2095 -SHAKE stats (type/ave/delta) on step 392000 - 3 0.999982 3.56244e-06 - 4 109.47 0.000378257 ----------------- Step 392000 ----- CPU = 1078.4655 (sec) ---------------- -TotEng = -3292.5023 KinEng = 657.3993 Temp = 302.9448 -PotEng = -3949.9016 E_bond = 2.3573 E_angle = 1.8380 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.5157 -E_coul = 14738.8380 E_long = -19425.4506 Press = 129.4521 -Volume = 10819.0023 -SHAKE stats (type/ave/delta) on step 393000 - 3 1.00017 4.50419e-06 - 4 109.47 0.000357961 ----------------- Step 393000 ----- CPU = 1081.3753 (sec) ---------------- -TotEng = -3367.1888 KinEng = 641.8355 Temp = 295.7727 -PotEng = -4009.0243 E_bond = 2.4928 E_angle = 1.5620 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.7040 -E_coul = 14680.8337 E_long = -19425.6169 Press = -589.7719 -Volume = 10953.0949 -SHAKE stats (type/ave/delta) on step 394000 - 3 0.999958 4.63952e-06 - 4 109.47 0.000418882 ----------------- Step 394000 ----- CPU = 1084.1303 (sec) ---------------- -TotEng = -3408.4506 KinEng = 659.0288 Temp = 303.6958 -PotEng = -4067.4794 E_bond = 0.5692 E_angle = 2.1277 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.9190 -E_coul = 14572.8715 E_long = -19427.9668 Press = -305.7753 -Volume = 11200.3677 -SHAKE stats (type/ave/delta) on step 395000 - 3 0.999932 1.203e-05 - 4 109.47 0.000882764 ----------------- Step 395000 ----- CPU = 1086.7501 (sec) ---------------- -TotEng = -3376.0848 KinEng = 646.0235 Temp = 297.7026 -PotEng = -4022.1083 E_bond = 1.8325 E_angle = 4.4477 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 828.9789 -E_coul = 14567.8873 E_long = -19425.2547 Press = 1124.1461 -Volume = 11010.8350 -SHAKE stats (type/ave/delta) on step 396000 - 3 1.00006 7.1423e-06 - 4 109.47 0.000778171 ----------------- Step 396000 ----- CPU = 1089.5062 (sec) ---------------- -TotEng = -3293.7742 KinEng = 673.8621 Temp = 310.5313 -PotEng = -3967.6363 E_bond = 2.6694 E_angle = 2.0128 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.3929 -E_coul = 14729.6781 E_long = -19423.3894 Press = -97.5572 -Volume = 11032.4777 -SHAKE stats (type/ave/delta) on step 397000 - 3 0.999967 3.76661e-06 - 4 109.47 0.000375315 ----------------- Step 397000 ----- CPU = 1092.3552 (sec) ---------------- -TotEng = -3367.3798 KinEng = 636.8403 Temp = 293.4708 -PotEng = -4004.2201 E_bond = 2.2951 E_angle = 3.3705 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.4695 -E_coul = 14693.1000 E_long = -19426.4551 Press = -401.8800 -Volume = 10762.8764 -SHAKE stats (type/ave/delta) on step 398000 - 3 0.999923 6.37188e-06 - 4 109.47 0.000496924 ----------------- Step 398000 ----- CPU = 1095.2384 (sec) ---------------- -TotEng = -3453.5692 KinEng = 620.8768 Temp = 286.1144 -PotEng = -4074.4460 E_bond = 2.0891 E_angle = 3.3469 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.6552 -E_coul = 14578.2350 E_long = -19426.7721 Press = -268.1344 -Volume = 10918.0819 -SHAKE stats (type/ave/delta) on step 399000 - 3 1.00008 1.01306e-05 - 4 109.47 0.000871496 ----------------- Step 399000 ----- CPU = 1097.9283 (sec) ---------------- -TotEng = -3375.2304 KinEng = 656.9627 Temp = 302.7437 -PotEng = -4032.1932 E_bond = 1.9678 E_angle = 2.4628 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.3551 -E_coul = 14619.0313 E_long = -19426.0101 Press = 120.6803 -Volume = 10946.4087 -SHAKE stats (type/ave/delta) on step 400000 - 3 1.00004 1.09352e-05 - 4 109.47 0.00092535 ----------------- Step 400000 ----- CPU = 1100.9502 (sec) ---------------- -TotEng = -3349.6381 KinEng = 689.6400 Temp = 317.8021 -PotEng = -4039.2781 E_bond = 3.0306 E_angle = 2.9615 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.9879 -E_coul = 14637.5133 E_long = -19427.7713 Press = -369.3134 -Volume = 11050.4134 -SHAKE stats (type/ave/delta) on step 401000 - 3 1.00008 3.42241e-06 - 4 109.47 0.000379263 ----------------- Step 401000 ----- CPU = 1103.9793 (sec) ---------------- -TotEng = -3343.7750 KinEng = 699.2999 Temp = 322.2536 -PotEng = -4043.0748 E_bond = 1.4865 E_angle = 2.2318 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.5024 -E_coul = 14607.6492 E_long = -19425.9447 Press = 235.3921 -Volume = 10938.6778 -SHAKE stats (type/ave/delta) on step 402000 - 3 0.999912 6.50699e-06 - 4 109.47 0.000681172 ----------------- Step 402000 ----- CPU = 1106.9983 (sec) ---------------- -TotEng = -3350.8337 KinEng = 644.9895 Temp = 297.2261 -PotEng = -3995.8232 E_bond = 2.0836 E_angle = 4.0515 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.3509 -E_coul = 14648.2988 E_long = -19428.6080 Press = 374.8415 -Volume = 11008.8510 -SHAKE stats (type/ave/delta) on step 403000 - 3 0.999981 8.19197e-06 - 4 109.47 0.000786065 ----------------- Step 403000 ----- CPU = 1109.9616 (sec) ---------------- -TotEng = -3322.4326 KinEng = 654.7230 Temp = 301.7115 -PotEng = -3977.1556 E_bond = 1.5238 E_angle = 1.4380 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.0563 -E_coul = 14671.2696 E_long = -19421.4433 Press = 862.9372 -Volume = 10868.1868 -SHAKE stats (type/ave/delta) on step 404000 - 3 0.999924 3.83106e-06 - 4 109.47 0.000392136 ----------------- Step 404000 ----- CPU = 1112.7564 (sec) ---------------- -TotEng = -3348.6512 KinEng = 633.2002 Temp = 291.7934 -PotEng = -3981.8514 E_bond = 3.3457 E_angle = 3.8237 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2346 -E_coul = 14674.9712 E_long = -19429.2267 Press = 551.4720 -Volume = 10854.6410 -SHAKE stats (type/ave/delta) on step 405000 - 3 1.00009 3.8719e-06 - 4 109.47 0.00036327 ----------------- Step 405000 ----- CPU = 1115.6663 (sec) ---------------- -TotEng = -3428.6372 KinEng = 658.5549 Temp = 303.4774 -PotEng = -4087.1921 E_bond = 2.0136 E_angle = 1.3321 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.2354 -E_coul = 14564.7310 E_long = -19429.5042 Press = 218.2646 -Volume = 10704.3313 -SHAKE stats (type/ave/delta) on step 406000 - 3 1.00002 8.26541e-06 - 4 109.47 0.000891009 ----------------- Step 406000 ----- CPU = 1118.3937 (sec) ---------------- -TotEng = -3344.3257 KinEng = 658.1247 Temp = 303.2791 -PotEng = -4002.4504 E_bond = 2.4392 E_angle = 4.0647 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 669.8992 -E_coul = 14747.4327 E_long = -19426.2861 Press = -1489.9867 -Volume = 10988.9306 -SHAKE stats (type/ave/delta) on step 407000 - 3 1.00011 8.52941e-06 - 4 109.47 0.00055335 ----------------- Step 407000 ----- CPU = 1121.0728 (sec) ---------------- -TotEng = -3396.5700 KinEng = 643.8241 Temp = 296.6891 -PotEng = -4040.3941 E_bond = 3.4429 E_angle = 4.1999 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.0476 -E_coul = 14613.5802 E_long = -19427.6647 Press = 148.6579 -Volume = 10952.9306 -SHAKE stats (type/ave/delta) on step 408000 - 3 1.00008 3.6182e-06 - 4 109.47 0.000525972 ----------------- Step 408000 ----- CPU = 1123.7344 (sec) ---------------- -TotEng = -3316.7864 KinEng = 640.7044 Temp = 295.2514 -PotEng = -3957.4908 E_bond = 2.4000 E_angle = 5.1736 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.8000 -E_coul = 14724.6359 E_long = -19425.5003 Press = 159.8041 -Volume = 10982.5200 -SHAKE stats (type/ave/delta) on step 409000 - 3 0.999898 6.81336e-06 - 4 109.47 0.000625883 ----------------- Step 409000 ----- CPU = 1126.6573 (sec) ---------------- -TotEng = -3370.4414 KinEng = 659.3758 Temp = 303.8556 -PotEng = -4029.8172 E_bond = 0.9602 E_angle = 2.2960 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8310 -E_coul = 14643.1401 E_long = -19427.0445 Press = -173.9817 -Volume = 10855.0572 -SHAKE stats (type/ave/delta) on step 410000 - 3 1.00004 1.08361e-05 - 4 109.47 0.00100023 ----------------- Step 410000 ----- CPU = 1129.4017 (sec) ---------------- -TotEng = -3396.7742 KinEng = 637.1589 Temp = 293.6176 -PotEng = -4033.9331 E_bond = 3.3650 E_angle = 2.5187 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.7050 -E_coul = 14621.2732 E_long = -19424.7950 Press = -157.6064 -Volume = 10931.8441 -SHAKE stats (type/ave/delta) on step 411000 - 3 1.00002 4.49458e-06 - 4 109.47 0.000574718 ----------------- Step 411000 ----- CPU = 1132.0678 (sec) ---------------- -TotEng = -3410.8765 KinEng = 651.2794 Temp = 300.1247 -PotEng = -4062.1560 E_bond = 4.7419 E_angle = 2.2658 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2976 -E_coul = 14585.2441 E_long = -19420.7054 Press = 66.6499 -Volume = 10749.9010 -SHAKE stats (type/ave/delta) on step 412000 - 3 1.00016 1.15392e-05 - 4 109.47 0.00117203 ----------------- Step 412000 ----- CPU = 1134.6362 (sec) ---------------- -TotEng = -3406.1187 KinEng = 628.2743 Temp = 289.5234 -PotEng = -4034.3930 E_bond = 1.4203 E_angle = 4.2064 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.2168 -E_coul = 14616.6145 E_long = -19426.8511 Press = -379.8649 -Volume = 11110.4548 -SHAKE stats (type/ave/delta) on step 413000 - 3 0.999982 6.97546e-06 - 4 109.47 0.000579132 ----------------- Step 413000 ----- CPU = 1137.2052 (sec) ---------------- -TotEng = -3339.9394 KinEng = 671.7060 Temp = 309.5377 -PotEng = -4011.6454 E_bond = 1.5940 E_angle = 5.0973 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.1502 -E_coul = 14609.7780 E_long = -19422.2649 Press = 101.1116 -Volume = 11240.2735 -SHAKE stats (type/ave/delta) on step 414000 - 3 1.00005 7.13798e-06 - 4 109.47 0.000533517 ----------------- Step 414000 ----- CPU = 1139.9369 (sec) ---------------- -TotEng = -3416.5079 KinEng = 647.3905 Temp = 298.3326 -PotEng = -4063.8984 E_bond = 2.7959 E_angle = 3.9286 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.1842 -E_coul = 14600.2569 E_long = -19426.0640 Press = -208.9998 -Volume = 10708.7448 -SHAKE stats (type/ave/delta) on step 415000 - 3 0.99996 3.87748e-06 - 4 109.47 0.000368664 ----------------- Step 415000 ----- CPU = 1142.8646 (sec) ---------------- -TotEng = -3340.6533 KinEng = 659.6619 Temp = 303.9875 -PotEng = -4000.3152 E_bond = 1.8546 E_angle = 4.7029 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.3937 -E_coul = 14672.9507 E_long = -19428.2172 Press = 617.0613 -Volume = 10636.2785 -SHAKE stats (type/ave/delta) on step 416000 - 3 1.00005 4.00301e-06 - 4 109.47 0.000374207 ----------------- Step 416000 ----- CPU = 1145.8943 (sec) ---------------- -TotEng = -3374.2795 KinEng = 652.3137 Temp = 300.6013 -PotEng = -4026.5932 E_bond = 1.1129 E_angle = 5.4995 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.0088 -E_coul = 14573.6990 E_long = -19427.9135 Press = 1298.8224 -Volume = 10818.3767 -SHAKE stats (type/ave/delta) on step 417000 - 3 1.00016 4.49757e-06 - 4 109.47 0.000411674 ----------------- Step 417000 ----- CPU = 1148.8010 (sec) ---------------- -TotEng = -3342.9520 KinEng = 670.5122 Temp = 308.9876 -PotEng = -4013.4642 E_bond = 1.4428 E_angle = 3.5414 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.1633 -E_coul = 14623.7306 E_long = -19426.3423 Press = 653.5681 -Volume = 10857.5783 -SHAKE stats (type/ave/delta) on step 418000 - 3 1.00013 9.49803e-06 - 4 109.47 0.000744799 ----------------- Step 418000 ----- CPU = 1151.7066 (sec) ---------------- -TotEng = -3431.3397 KinEng = 617.4501 Temp = 284.5353 -PotEng = -4048.7898 E_bond = 1.3411 E_angle = 5.4925 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.4965 -E_coul = 14609.4904 E_long = -19427.6103 Press = 19.2810 -Volume = 10868.6024 -SHAKE stats (type/ave/delta) on step 419000 - 3 1.00001 9.08669e-06 - 4 109.47 0.000746642 ----------------- Step 419000 ----- CPU = 1154.6335 (sec) ---------------- -TotEng = -3425.9111 KinEng = 646.7594 Temp = 298.0417 -PotEng = -4072.6705 E_bond = 3.5924 E_angle = 4.4959 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.2709 -E_coul = 14578.0660 E_long = -19427.0957 Press = -442.0660 -Volume = 10926.0072 -SHAKE stats (type/ave/delta) on step 420000 - 3 0.999951 3.76947e-06 - 4 109.47 0.000404234 ----------------- Step 420000 ----- CPU = 1157.4688 (sec) ---------------- -TotEng = -3371.3210 KinEng = 620.8381 Temp = 286.0966 -PotEng = -3992.1591 E_bond = 1.5900 E_angle = 6.1944 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.5937 -E_coul = 14666.5423 E_long = -19425.0795 Press = 426.2987 -Volume = 10668.4878 -SHAKE stats (type/ave/delta) on step 421000 - 3 0.999962 1.00848e-05 - 4 109.47 0.000830493 ----------------- Step 421000 ----- CPU = 1160.1769 (sec) ---------------- -TotEng = -3403.1488 KinEng = 655.7663 Temp = 302.1923 -PotEng = -4058.9151 E_bond = 2.7415 E_angle = 3.1939 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.0427 -E_coul = 14586.0600 E_long = -19425.9532 Press = 754.5985 -Volume = 10567.2395 -SHAKE stats (type/ave/delta) on step 422000 - 3 0.999989 1.36509e-05 - 4 109.47 0.00152704 ----------------- Step 422000 ----- CPU = 1162.8889 (sec) ---------------- -TotEng = -3393.5817 KinEng = 638.6349 Temp = 294.2978 -PotEng = -4032.2166 E_bond = 4.0579 E_angle = 3.9247 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.1272 -E_coul = 14611.0770 E_long = -19426.4034 Press = 11.3653 -Volume = 11124.8761 -SHAKE stats (type/ave/delta) on step 423000 - 3 1.00011 6.41591e-06 - 4 109.47 0.000509213 ----------------- Step 423000 ----- CPU = 1165.5558 (sec) ---------------- -TotEng = -3308.2932 KinEng = 676.8120 Temp = 311.8907 -PotEng = -3985.1052 E_bond = 1.9128 E_angle = 3.1085 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.7374 -E_coul = 14733.7613 E_long = -19426.6252 Press = -408.2876 -Volume = 10687.2719 -SHAKE stats (type/ave/delta) on step 424000 - 3 0.999873 8.20179e-06 - 4 109.47 0.000746268 ----------------- Step 424000 ----- CPU = 1168.2763 (sec) ---------------- -TotEng = -3365.0444 KinEng = 672.4122 Temp = 309.8631 -PotEng = -4037.4566 E_bond = 0.8675 E_angle = 7.0740 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.5616 -E_coul = 14574.9181 E_long = -19426.8778 Press = 850.0241 -Volume = 10864.8575 -SHAKE stats (type/ave/delta) on step 425000 - 3 1.00008 9.40309e-06 - 4 109.47 0.000923295 ----------------- Step 425000 ----- CPU = 1171.0942 (sec) ---------------- -TotEng = -3351.8357 KinEng = 650.4293 Temp = 299.7329 -PotEng = -4002.2650 E_bond = 1.6989 E_angle = 4.6226 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.9863 -E_coul = 14647.8332 E_long = -19425.4060 Press = 469.5785 -Volume = 10890.6755 -SHAKE stats (type/ave/delta) on step 426000 - 3 0.999978 5.52214e-06 - 4 109.47 0.000422536 ----------------- Step 426000 ----- CPU = 1173.7420 (sec) ---------------- -TotEng = -3427.6897 KinEng = 637.8398 Temp = 293.9313 -PotEng = -4065.5294 E_bond = 2.3751 E_angle = 6.0020 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.2584 -E_coul = 14556.5734 E_long = -19428.7384 Press = 588.3998 -Volume = 10801.6343 -SHAKE stats (type/ave/delta) on step 427000 - 3 0.99994 3.87291e-06 - 4 109.47 0.000369259 ----------------- Step 427000 ----- CPU = 1176.3219 (sec) ---------------- -TotEng = -3372.3935 KinEng = 658.6663 Temp = 303.5287 -PotEng = -4031.0598 E_bond = 3.9028 E_angle = 2.6851 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.7848 -E_coul = 14643.5288 E_long = -19426.9613 Press = -454.7070 -Volume = 10971.2468 -SHAKE stats (type/ave/delta) on step 428000 - 3 0.999944 7.06494e-06 - 4 109.47 0.000607527 ----------------- Step 428000 ----- CPU = 1178.8959 (sec) ---------------- -TotEng = -3396.4523 KinEng = 626.1929 Temp = 288.5642 -PotEng = -4022.6451 E_bond = 2.0182 E_angle = 3.6248 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.1183 -E_coul = 14656.4541 E_long = -19425.8605 Press = -614.9366 -Volume = 11173.7490 -SHAKE stats (type/ave/delta) on step 429000 - 3 0.999971 3.77781e-06 - 4 109.47 0.000349605 ----------------- Step 429000 ----- CPU = 1181.7505 (sec) ---------------- -TotEng = -3375.3571 KinEng = 672.3950 Temp = 309.8552 -PotEng = -4047.7521 E_bond = 2.0961 E_angle = 6.3693 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.9529 -E_coul = 14597.6244 E_long = -19428.7948 Press = 518.3439 -Volume = 10714.0520 -SHAKE stats (type/ave/delta) on step 430000 - 3 0.999983 3.47568e-06 - 4 109.47 0.000383346 ----------------- Step 430000 ----- CPU = 1184.6405 (sec) ---------------- -TotEng = -3407.2413 KinEng = 661.7490 Temp = 304.9493 -PotEng = -4068.9904 E_bond = 1.8033 E_angle = 5.0003 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.8728 -E_coul = 14655.5014 E_long = -19426.1682 Press = -1833.8659 -Volume = 10754.2847 -SHAKE stats (type/ave/delta) on step 431000 - 3 0.999981 4.68904e-06 - 4 109.47 0.000414534 ----------------- Step 431000 ----- CPU = 1187.6624 (sec) ---------------- -TotEng = -3351.7183 KinEng = 647.7628 Temp = 298.5041 -PotEng = -3999.4810 E_bond = 2.7292 E_angle = 3.0149 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.0634 -E_coul = 14688.9404 E_long = -19427.2289 Press = -583.8676 -Volume = 10997.3071 -SHAKE stats (type/ave/delta) on step 432000 - 3 0.999949 4.09241e-06 - 4 109.47 0.000575814 ----------------- Step 432000 ----- CPU = 1190.7717 (sec) ---------------- -TotEng = -3399.4752 KinEng = 650.4416 Temp = 299.7386 -PotEng = -4049.9168 E_bond = 3.6025 E_angle = 2.5251 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0247 -E_coul = 14626.4963 E_long = -19427.5654 Press = -163.5352 -Volume = 10701.8898 -SHAKE stats (type/ave/delta) on step 433000 - 3 1.00007 7.6633e-06 - 4 109.47 0.000521274 ----------------- Step 433000 ----- CPU = 1193.6315 (sec) ---------------- -TotEng = -3387.4099 KinEng = 648.8605 Temp = 299.0100 -PotEng = -4036.2704 E_bond = 3.1625 E_angle = 4.8401 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.4286 -E_coul = 14610.7252 E_long = -19426.4267 Press = 91.1607 -Volume = 10892.7493 -SHAKE stats (type/ave/delta) on step 434000 - 3 0.999976 1.58964e-05 - 4 109.47 0.00146243 ----------------- Step 434000 ----- CPU = 1196.4168 (sec) ---------------- -TotEng = -3385.1892 KinEng = 637.0178 Temp = 293.5526 -PotEng = -4022.2070 E_bond = 1.8442 E_angle = 3.7186 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.9408 -E_coul = 14649.6415 E_long = -19425.3520 Press = -446.4748 -Volume = 10902.6280 -SHAKE stats (type/ave/delta) on step 435000 - 3 0.999958 4.46774e-06 - 4 109.47 0.000400525 ----------------- Step 435000 ----- CPU = 1199.1915 (sec) ---------------- -TotEng = -3344.1352 KinEng = 690.0029 Temp = 317.9693 -PotEng = -4034.1381 E_bond = 1.7545 E_angle = 6.1166 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5869 -E_coul = 14624.8583 E_long = -19426.4545 Press = 578.1266 -Volume = 10514.2774 -SHAKE stats (type/ave/delta) on step 436000 - 3 1.00001 9.87247e-06 - 4 109.47 0.000906404 ----------------- Step 436000 ----- CPU = 1201.9004 (sec) ---------------- -TotEng = -3393.9524 KinEng = 636.5416 Temp = 293.3331 -PotEng = -4030.4940 E_bond = 2.2815 E_angle = 5.6825 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.1708 -E_coul = 14658.8368 E_long = -19426.4657 Press = -410.1921 -Volume = 10713.5735 -SHAKE stats (type/ave/delta) on step 437000 - 3 1.00002 4.32345e-06 - 4 109.47 0.000347947 ----------------- Step 437000 ----- CPU = 1204.6302 (sec) ---------------- -TotEng = -3336.8317 KinEng = 651.8648 Temp = 300.3944 -PotEng = -3988.6964 E_bond = 2.3275 E_angle = 3.1453 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.6843 -E_coul = 14689.5207 E_long = -19427.3742 Press = -192.6094 -Volume = 11030.8137 -SHAKE stats (type/ave/delta) on step 438000 - 3 0.999884 6.87088e-06 - 4 109.47 0.000780369 ----------------- Step 438000 ----- CPU = 1207.3632 (sec) ---------------- -TotEng = -3382.2617 KinEng = 656.1945 Temp = 302.3896 -PotEng = -4038.4562 E_bond = 2.5859 E_angle = 3.8253 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.5006 -E_coul = 14614.5867 E_long = -19425.9546 Press = -215.8334 -Volume = 11098.0224 -SHAKE stats (type/ave/delta) on step 439000 - 3 0.99998 1.01443e-05 - 4 109.47 0.000805155 ----------------- Step 439000 ----- CPU = 1210.0495 (sec) ---------------- -TotEng = -3344.9533 KinEng = 645.7152 Temp = 297.5606 -PotEng = -3990.6685 E_bond = 1.5446 E_angle = 5.2490 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.8496 -E_coul = 14690.5717 E_long = -19423.8834 Press = -174.9800 -Volume = 10984.8349 -SHAKE stats (type/ave/delta) on step 440000 - 3 1 5.69116e-06 - 4 109.47 0.000534007 ----------------- Step 440000 ----- CPU = 1212.7895 (sec) ---------------- -TotEng = -3380.6713 KinEng = 637.4488 Temp = 293.7512 -PotEng = -4018.1202 E_bond = 1.0559 E_angle = 8.5244 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.1189 -E_coul = 14662.1073 E_long = -19427.9268 Press = -408.0173 -Volume = 10887.3726 -SHAKE stats (type/ave/delta) on step 441000 - 3 1.00002 4.45656e-06 - 4 109.47 0.000427103 ----------------- Step 441000 ----- CPU = 1215.5668 (sec) ---------------- -TotEng = -3399.3282 KinEng = 648.3594 Temp = 298.7791 -PotEng = -4047.6877 E_bond = 1.2100 E_angle = 3.8359 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.0469 -E_coul = 14636.2986 E_long = -19426.0791 Press = -285.3601 -Volume = 10763.0153 -SHAKE stats (type/ave/delta) on step 442000 - 3 0.999907 1.30592e-05 - 4 109.47 0.00112904 ----------------- Step 442000 ----- CPU = 1218.3018 (sec) ---------------- -TotEng = -3376.6666 KinEng = 641.2364 Temp = 295.4966 -PotEng = -4017.9030 E_bond = 3.1611 E_angle = 2.7207 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.0067 -E_coul = 14657.3493 E_long = -19427.1407 Press = -661.7095 -Volume = 11034.4777 -SHAKE stats (type/ave/delta) on step 443000 - 3 0.999925 4.69766e-06 - 4 109.47 0.000423703 ----------------- Step 443000 ----- CPU = 1221.1671 (sec) ---------------- -TotEng = -3350.1448 KinEng = 681.1834 Temp = 313.9051 -PotEng = -4031.3282 E_bond = 2.4164 E_angle = 4.3387 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.0623 -E_coul = 14645.0413 E_long = -19425.1869 Press = -1053.2139 -Volume = 11073.5865 -SHAKE stats (type/ave/delta) on step 444000 - 3 0.999924 4.77268e-06 - 4 109.47 0.000404838 ----------------- Step 444000 ----- CPU = 1223.8838 (sec) ---------------- -TotEng = -3382.2952 KinEng = 649.7888 Temp = 299.4377 -PotEng = -4032.0840 E_bond = 0.7156 E_angle = 5.1606 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.8557 -E_coul = 14620.0421 E_long = -19426.8579 Press = 209.1591 -Volume = 10797.2016 -SHAKE stats (type/ave/delta) on step 445000 - 3 1.00005 3.95971e-06 - 4 109.47 0.000366556 ----------------- Step 445000 ----- CPU = 1226.5864 (sec) ---------------- -TotEng = -3415.2153 KinEng = 623.0563 Temp = 287.1188 -PotEng = -4038.2715 E_bond = 1.2670 E_angle = 1.6787 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.4162 -E_coul = 14607.2590 E_long = -19425.8924 Press = 217.3108 -Volume = 10906.2018 -SHAKE stats (type/ave/delta) on step 446000 - 3 0.999935 1.0657e-05 - 4 109.47 0.00084951 ----------------- Step 446000 ----- CPU = 1229.3162 (sec) ---------------- -TotEng = -3373.8579 KinEng = 650.0364 Temp = 299.5519 -PotEng = -4023.8943 E_bond = 2.0250 E_angle = 5.1402 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.4503 -E_coul = 14605.2498 E_long = -19427.7596 Press = 1093.6027 -Volume = 10734.1948 -SHAKE stats (type/ave/delta) on step 447000 - 3 0.99993 4.52491e-06 - 4 109.47 0.000435138 ----------------- Step 447000 ----- CPU = 1232.1044 (sec) ---------------- -TotEng = -3390.5783 KinEng = 659.9510 Temp = 304.1207 -PotEng = -4050.5293 E_bond = 0.7728 E_angle = 6.7609 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.3816 -E_coul = 14578.4605 E_long = -19425.9051 Press = 502.8023 -Volume = 10912.1445 -SHAKE stats (type/ave/delta) on step 448000 - 3 1.00007 1.80672e-05 - 4 109.47 0.00172295 ----------------- Step 448000 ----- CPU = 1234.8311 (sec) ---------------- -TotEng = -3326.0864 KinEng = 664.9899 Temp = 306.4428 -PotEng = -3991.0763 E_bond = 2.3900 E_angle = 2.9948 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.1046 -E_coul = 14647.2805 E_long = -19422.8461 Press = 899.7020 -Volume = 10863.2008 -SHAKE stats (type/ave/delta) on step 449000 - 3 0.99995 7.28477e-06 - 4 109.47 0.000539075 ----------------- Step 449000 ----- CPU = 1237.5255 (sec) ---------------- -TotEng = -3408.5352 KinEng = 634.9509 Temp = 292.6001 -PotEng = -4043.4861 E_bond = 3.1430 E_angle = 2.7214 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.0191 -E_coul = 14650.4890 E_long = -19422.8586 Press = -1102.4280 -Volume = 11002.6622 -SHAKE stats (type/ave/delta) on step 450000 - 3 1.00001 7.69069e-06 - 4 109.47 0.000659633 ----------------- Step 450000 ----- CPU = 1240.2373 (sec) ---------------- -TotEng = -3407.0561 KinEng = 629.1043 Temp = 289.9058 -PotEng = -4036.1604 E_bond = 0.7528 E_angle = 2.2023 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.8774 -E_coul = 14653.4332 E_long = -19427.4260 Press = -411.9759 -Volume = 10891.3485 -SHAKE stats (type/ave/delta) on step 451000 - 3 0.999937 4.65652e-06 - 4 109.47 0.00044201 ----------------- Step 451000 ----- CPU = 1242.8345 (sec) ---------------- -TotEng = -3344.0011 KinEng = 644.6704 Temp = 297.0791 -PotEng = -3988.6715 E_bond = 2.0443 E_angle = 3.5342 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.3293 -E_coul = 14726.7553 E_long = -19426.3345 Press = -374.5991 -Volume = 10761.6267 -SHAKE stats (type/ave/delta) on step 452000 - 3 0.999949 4.21012e-06 - 4 109.47 0.000424697 ----------------- Step 452000 ----- CPU = 1245.6768 (sec) ---------------- -TotEng = -3421.8005 KinEng = 658.7692 Temp = 303.5761 -PotEng = -4080.5697 E_bond = 1.5004 E_angle = 2.6448 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 889.8308 -E_coul = 14450.8555 E_long = -19425.4012 Press = 2629.5592 -Volume = 10641.9093 -SHAKE stats (type/ave/delta) on step 453000 - 3 1.00007 6.15939e-06 - 4 109.47 0.000563379 ----------------- Step 453000 ----- CPU = 1248.5657 (sec) ---------------- -TotEng = -3402.9584 KinEng = 629.5037 Temp = 290.0899 -PotEng = -4032.4621 E_bond = 1.6011 E_angle = 3.4217 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2027 -E_coul = 14629.2118 E_long = -19425.8994 Press = -265.2765 -Volume = 10916.7159 -SHAKE stats (type/ave/delta) on step 454000 - 3 1.00006 5.95588e-06 - 4 109.47 0.000473074 ----------------- Step 454000 ----- CPU = 1251.5774 (sec) ---------------- -TotEng = -3394.2036 KinEng = 642.0007 Temp = 295.8488 -PotEng = -4036.2043 E_bond = 3.8373 E_angle = 4.3490 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.7428 -E_coul = 14573.8356 E_long = -19427.9690 Press = 438.4573 -Volume = 10951.7375 -SHAKE stats (type/ave/delta) on step 455000 - 3 1.00002 7.171e-06 - 4 109.47 0.000565504 ----------------- Step 455000 ----- CPU = 1254.2324 (sec) ---------------- -TotEng = -3420.6164 KinEng = 637.8621 Temp = 293.9416 -PotEng = -4058.4784 E_bond = 2.4594 E_angle = 1.2854 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.2975 -E_coul = 14571.6854 E_long = -19428.2062 Press = 799.0307 -Volume = 10839.4927 -SHAKE stats (type/ave/delta) on step 456000 - 3 0.999992 5.15235e-06 - 4 109.47 0.000406181 ----------------- Step 456000 ----- CPU = 1256.8426 (sec) ---------------- -TotEng = -3307.0847 KinEng = 683.2843 Temp = 314.8732 -PotEng = -3990.3690 E_bond = 4.4788 E_angle = 2.0504 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.4928 -E_coul = 14674.7251 E_long = -19428.1162 Press = 985.5431 -Volume = 10646.6861 -SHAKE stats (type/ave/delta) on step 457000 - 3 1.00018 8.87223e-06 - 4 109.47 0.000819468 ----------------- Step 457000 ----- CPU = 1259.5143 (sec) ---------------- -TotEng = -3403.4832 KinEng = 660.7235 Temp = 304.4767 -PotEng = -4064.2067 E_bond = 3.6228 E_angle = 2.8583 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.2504 -E_coul = 14597.5098 E_long = -19429.4480 Press = -508.3919 -Volume = 10933.8952 -SHAKE stats (type/ave/delta) on step 458000 - 3 0.999985 6.27577e-06 - 4 109.47 0.000637161 ----------------- Step 458000 ----- CPU = 1262.1650 (sec) ---------------- -TotEng = -3349.4770 KinEng = 637.3972 Temp = 293.7274 -PotEng = -3986.8742 E_bond = 0.9653 E_angle = 3.0952 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.1165 -E_coul = 14687.2178 E_long = -19426.2690 Press = -97.4271 -Volume = 11203.8392 -SHAKE stats (type/ave/delta) on step 459000 - 3 1.00002 7.00263e-06 - 4 109.47 0.000764753 ----------------- Step 459000 ----- CPU = 1264.8910 (sec) ---------------- -TotEng = -3329.7475 KinEng = 637.3712 Temp = 293.7154 -PotEng = -3967.1187 E_bond = 2.2941 E_angle = 4.0708 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.1471 -E_coul = 14766.3340 E_long = -19426.9647 Press = -747.8977 -Volume = 10947.2084 -SHAKE stats (type/ave/delta) on step 460000 - 3 0.999944 4.24894e-06 - 4 109.47 0.000426562 ----------------- Step 460000 ----- CPU = 1267.5737 (sec) ---------------- -TotEng = -3422.0679 KinEng = 632.4866 Temp = 291.4645 -PotEng = -4054.5545 E_bond = 1.2285 E_angle = 2.4520 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6340 -E_coul = 14631.2351 E_long = -19426.1041 Press = -1284.9562 -Volume = 11022.3015 -SHAKE stats (type/ave/delta) on step 461000 - 3 1.00007 1.08028e-05 - 4 109.47 0.00082717 ----------------- Step 461000 ----- CPU = 1270.2710 (sec) ---------------- -TotEng = -3382.9200 KinEng = 648.9712 Temp = 299.0610 -PotEng = -4031.8912 E_bond = 2.1619 E_angle = 1.8508 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 847.3031 -E_coul = 14544.3727 E_long = -19427.5797 Press = 1802.6984 -Volume = 10791.6797 -SHAKE stats (type/ave/delta) on step 462000 - 3 1.00008 6.03236e-06 - 4 109.47 0.000496801 ----------------- Step 462000 ----- CPU = 1272.9435 (sec) ---------------- -TotEng = -3404.1814 KinEng = 643.3062 Temp = 296.4504 -PotEng = -4047.4876 E_bond = 3.2119 E_angle = 1.7750 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.0483 -E_coul = 14622.8906 E_long = -19426.4134 Press = 47.2144 -Volume = 10789.7167 -SHAKE stats (type/ave/delta) on step 463000 - 3 0.99992 6.68542e-06 - 4 109.47 0.000509178 ----------------- Step 463000 ----- CPU = 1275.7103 (sec) ---------------- -TotEng = -3334.2336 KinEng = 674.2871 Temp = 310.7271 -PotEng = -4008.5207 E_bond = 3.5396 E_angle = 4.6459 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9109 -E_coul = 14679.9061 E_long = -19428.5233 Press = 411.5182 -Volume = 10650.4483 -SHAKE stats (type/ave/delta) on step 464000 - 3 1.00008 4.0605e-06 - 4 109.47 0.000419903 ----------------- Step 464000 ----- CPU = 1278.4842 (sec) ---------------- -TotEng = -3405.4414 KinEng = 654.9062 Temp = 301.7960 -PotEng = -4060.3476 E_bond = 3.3787 E_angle = 1.6098 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.0860 -E_coul = 14570.4410 E_long = -19425.8632 Press = 40.4287 -Volume = 10842.6872 -SHAKE stats (type/ave/delta) on step 465000 - 3 1.00009 4.06695e-06 - 4 109.47 0.000363508 ----------------- Step 465000 ----- CPU = 1281.3350 (sec) ---------------- -TotEng = -3347.4485 KinEng = 674.2574 Temp = 310.7134 -PotEng = -4021.7059 E_bond = 2.8228 E_angle = 5.2455 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.6893 -E_coul = 14635.9539 E_long = -19426.4173 Press = -21.3445 -Volume = 11022.0711 -SHAKE stats (type/ave/delta) on step 466000 - 3 0.999922 1.08534e-05 - 4 109.47 0.000973462 ----------------- Step 466000 ----- CPU = 1283.9790 (sec) ---------------- -TotEng = -3358.7933 KinEng = 642.8651 Temp = 296.2471 -PotEng = -4001.6584 E_bond = 3.8598 E_angle = 3.1664 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.5190 -E_coul = 14662.4218 E_long = -19427.6254 Press = 178.6400 -Volume = 11265.3417 -SHAKE stats (type/ave/delta) on step 467000 - 3 1.00005 4.37492e-06 - 4 109.47 0.000368255 ----------------- Step 467000 ----- CPU = 1286.6802 (sec) ---------------- -TotEng = -3354.1956 KinEng = 659.4422 Temp = 303.8862 -PotEng = -4013.6378 E_bond = 1.3183 E_angle = 1.9665 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.8780 -E_coul = 14590.7063 E_long = -19424.5069 Press = 1244.5633 -Volume = 10899.4936 -SHAKE stats (type/ave/delta) on step 468000 - 3 1.00002 1.28395e-05 - 4 109.47 0.00122192 ----------------- Step 468000 ----- CPU = 1289.4574 (sec) ---------------- -TotEng = -3388.3497 KinEng = 613.8577 Temp = 282.8799 -PotEng = -4002.2074 E_bond = 3.4614 E_angle = 3.7185 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.2727 -E_coul = 14662.1224 E_long = -19425.7824 Press = -136.0926 -Volume = 10766.3137 -SHAKE stats (type/ave/delta) on step 469000 - 3 1.00003 3.52397e-06 - 4 109.47 0.000373793 ----------------- Step 469000 ----- CPU = 1292.2016 (sec) ---------------- -TotEng = -3383.3008 KinEng = 661.8618 Temp = 305.0013 -PotEng = -4045.1626 E_bond = 2.5448 E_angle = 2.7559 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.7299 -E_coul = 14654.5739 E_long = -19426.7671 Press = -455.5290 -Volume = 10670.5883 -SHAKE stats (type/ave/delta) on step 470000 - 3 1.00011 5.23445e-06 - 4 109.47 0.000412208 ----------------- Step 470000 ----- CPU = 1295.0332 (sec) ---------------- -TotEng = -3381.9191 KinEng = 658.2031 Temp = 303.3153 -PotEng = -4040.1222 E_bond = 2.3873 E_angle = 6.3052 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.8489 -E_coul = 14597.5052 E_long = -19429.1688 Press = 656.1713 -Volume = 10893.9306 -SHAKE stats (type/ave/delta) on step 471000 - 3 1.00002 4.71115e-06 - 4 109.47 0.000414967 ----------------- Step 471000 ----- CPU = 1298.0313 (sec) ---------------- -TotEng = -3414.1194 KinEng = 644.1703 Temp = 296.8486 -PotEng = -4058.2898 E_bond = 0.9361 E_angle = 5.3974 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.7782 -E_coul = 14624.7424 E_long = -19425.1439 Press = -628.1363 -Volume = 10755.9907 -SHAKE stats (type/ave/delta) on step 472000 - 3 0.999929 8.05713e-06 - 4 109.47 0.000702989 ----------------- Step 472000 ----- CPU = 1300.9916 (sec) ---------------- -TotEng = -3418.5159 KinEng = 674.0378 Temp = 310.6123 -PotEng = -4092.5538 E_bond = 1.8667 E_angle = 3.5698 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.4768 -E_coul = 14556.2352 E_long = -19426.7022 Press = -273.4578 -Volume = 10714.5083 -SHAKE stats (type/ave/delta) on step 473000 - 3 0.999967 5.3483e-06 - 4 109.47 0.00051492 ----------------- Step 473000 ----- CPU = 1303.9230 (sec) ---------------- -TotEng = -3333.8152 KinEng = 656.1981 Temp = 302.3913 -PotEng = -3990.0133 E_bond = 4.1397 E_angle = 2.7435 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5167 -E_coul = 14718.1449 E_long = -19425.5581 Press = -319.3595 -Volume = 10752.1794 -SHAKE stats (type/ave/delta) on step 474000 - 3 1.00004 6.8268e-06 - 4 109.47 0.0007875 ----------------- Step 474000 ----- CPU = 1307.0155 (sec) ---------------- -TotEng = -3375.7834 KinEng = 660.0651 Temp = 304.1733 -PotEng = -4035.8485 E_bond = 2.4699 E_angle = 2.4410 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9279 -E_coul = 14640.5664 E_long = -19427.2538 Press = -473.0483 -Volume = 10966.3438 -SHAKE stats (type/ave/delta) on step 475000 - 3 0.999965 3.79439e-06 - 4 109.47 0.000375007 ----------------- Step 475000 ----- CPU = 1309.7438 (sec) ---------------- -TotEng = -3380.2553 KinEng = 655.1617 Temp = 301.9137 -PotEng = -4035.4171 E_bond = 2.7430 E_angle = 1.7180 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.9481 -E_coul = 14634.6581 E_long = -19424.4843 Press = -597.6338 -Volume = 10818.7465 -SHAKE stats (type/ave/delta) on step 476000 - 3 1.00006 3.44422e-06 - 4 109.47 0.000362425 ----------------- Step 476000 ----- CPU = 1312.5414 (sec) ---------------- -TotEng = -3399.8718 KinEng = 653.2382 Temp = 301.0273 -PotEng = -4053.1100 E_bond = 1.6429 E_angle = 4.0696 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.2295 -E_coul = 14627.5069 E_long = -19427.5588 Press = -779.4511 -Volume = 10968.8394 -SHAKE stats (type/ave/delta) on step 477000 - 3 1.00001 6.09557e-06 - 4 109.47 0.000601217 ----------------- Step 477000 ----- CPU = 1315.3887 (sec) ---------------- -TotEng = -3341.0303 KinEng = 637.2434 Temp = 293.6565 -PotEng = -3978.2737 E_bond = 1.5134 E_angle = 2.6090 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.0737 -E_coul = 14670.0462 E_long = -19425.5161 Press = 1061.5611 -Volume = 10855.3593 -SHAKE stats (type/ave/delta) on step 478000 - 3 0.999892 1.141e-05 - 4 109.47 0.000671791 ----------------- Step 478000 ----- CPU = 1318.1490 (sec) ---------------- -TotEng = -3464.4657 KinEng = 611.8064 Temp = 281.9346 -PotEng = -4076.2721 E_bond = 2.4393 E_angle = 2.4411 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8967 -E_coul = 14626.4735 E_long = -19429.5226 Press = -1473.9667 -Volume = 10916.0514 -SHAKE stats (type/ave/delta) on step 479000 - 3 1.00003 7.37422e-06 - 4 109.47 0.000710607 ----------------- Step 479000 ----- CPU = 1320.9095 (sec) ---------------- -TotEng = -3449.9834 KinEng = 639.5945 Temp = 294.7400 -PotEng = -4089.5779 E_bond = 1.2513 E_angle = 4.2478 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.0287 -E_coul = 14543.1981 E_long = -19427.3038 Press = 746.6699 -Volume = 10469.6872 -SHAKE stats (type/ave/delta) on step 480000 - 3 0.999936 6.63997e-06 - 4 109.47 0.000554753 ----------------- Step 480000 ----- CPU = 1323.7636 (sec) ---------------- -TotEng = -3380.6833 KinEng = 669.4842 Temp = 308.5138 -PotEng = -4050.1675 E_bond = 1.1884 E_angle = 3.1318 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.5505 -E_coul = 14624.8351 E_long = -19424.8733 Press = 77.2569 -Volume = 10605.6330 -SHAKE stats (type/ave/delta) on step 481000 - 3 0.999936 5.50653e-06 - 4 109.47 0.000522727 ----------------- Step 481000 ----- CPU = 1326.7801 (sec) ---------------- -TotEng = -3416.0873 KinEng = 633.9288 Temp = 292.1291 -PotEng = -4050.0161 E_bond = 1.1769 E_angle = 3.5331 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.1901 -E_coul = 14626.4983 E_long = -19423.4145 Press = -865.4825 -Volume = 10935.4028 -SHAKE stats (type/ave/delta) on step 482000 - 3 0.999936 4.16667e-06 - 4 109.47 0.000378176 ----------------- Step 482000 ----- CPU = 1329.8222 (sec) ---------------- -TotEng = -3321.3969 KinEng = 683.7797 Temp = 315.1016 -PotEng = -4005.1767 E_bond = 2.6623 E_angle = 3.0801 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.0642 -E_coul = 14649.7080 E_long = -19425.6913 Press = 554.1662 -Volume = 10759.0355 -SHAKE stats (type/ave/delta) on step 483000 - 3 1.00007 6.62841e-06 - 4 109.47 0.000809212 ----------------- Step 483000 ----- CPU = 1332.5332 (sec) ---------------- -TotEng = -3373.8251 KinEng = 657.7321 Temp = 303.0982 -PotEng = -4031.5572 E_bond = 1.3813 E_angle = 2.9111 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.5679 -E_coul = 14645.0470 E_long = -19426.4644 Press = -241.7538 -Volume = 10650.3139 -SHAKE stats (type/ave/delta) on step 484000 - 3 0.999951 9.54319e-06 - 4 109.47 0.000714038 ----------------- Step 484000 ----- CPU = 1335.2157 (sec) ---------------- -TotEng = -3341.4026 KinEng = 659.6163 Temp = 303.9665 -PotEng = -4001.0189 E_bond = 1.9687 E_angle = 2.3398 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.8628 -E_coul = 14645.8861 E_long = -19425.0763 Press = 736.5356 -Volume = 11023.0913 -SHAKE stats (type/ave/delta) on step 485000 - 3 0.999973 4.89471e-06 - 4 109.47 0.000385405 ----------------- Step 485000 ----- CPU = 1337.8627 (sec) ---------------- -TotEng = -3414.4550 KinEng = 656.3872 Temp = 302.4784 -PotEng = -4070.8422 E_bond = 1.8112 E_angle = 3.0913 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.2533 -E_coul = 14561.7165 E_long = -19425.7145 Press = 401.8766 -Volume = 10849.2406 -SHAKE stats (type/ave/delta) on step 486000 - 3 1.00012 3.8191e-06 - 4 109.47 0.000391121 ----------------- Step 486000 ----- CPU = 1340.6536 (sec) ---------------- -TotEng = -3340.6923 KinEng = 694.1162 Temp = 319.8648 -PotEng = -4034.8085 E_bond = 2.4807 E_angle = 3.2218 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3733 -E_coul = 14649.1787 E_long = -19425.0630 Press = -885.2432 -Volume = 11024.0738 -SHAKE stats (type/ave/delta) on step 487000 - 3 0.999944 5.55259e-06 - 4 109.47 0.00053257 ----------------- Step 487000 ----- CPU = 1343.5674 (sec) ---------------- -TotEng = -3430.0600 KinEng = 630.1222 Temp = 290.3749 -PotEng = -4060.1822 E_bond = 1.4462 E_angle = 2.4196 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.5180 -E_coul = 14620.9760 E_long = -19427.5420 Press = -391.2759 -Volume = 10904.8031 -SHAKE stats (type/ave/delta) on step 488000 - 3 0.999937 1.0558e-05 - 4 109.47 0.00103529 ----------------- Step 488000 ----- CPU = 1346.6931 (sec) ---------------- -TotEng = -3391.7416 KinEng = 634.3437 Temp = 292.3203 -PotEng = -4026.0853 E_bond = 1.0806 E_angle = 6.7043 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3740 -E_coul = 14682.8222 E_long = -19426.0663 Press = -830.9454 -Volume = 10773.4083 -SHAKE stats (type/ave/delta) on step 489000 - 3 0.999939 5.50083e-06 - 4 109.47 0.000498424 ----------------- Step 489000 ----- CPU = 1349.6988 (sec) ---------------- -TotEng = -3346.7599 KinEng = 654.7382 Temp = 301.7185 -PotEng = -4001.4981 E_bond = 1.4275 E_angle = 2.1142 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.9916 -E_coul = 14702.4651 E_long = -19427.4965 Press = -478.1382 -Volume = 11003.6356 -SHAKE stats (type/ave/delta) on step 490000 - 3 1.00008 9.51893e-06 - 4 109.47 0.000776756 ----------------- Step 490000 ----- CPU = 1352.7924 (sec) ---------------- -TotEng = -3397.6531 KinEng = 653.4722 Temp = 301.1352 -PotEng = -4051.1253 E_bond = 2.1535 E_angle = 2.8792 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.5774 -E_coul = 14640.9367 E_long = -19428.6720 Press = -1159.7899 -Volume = 10972.8281 -SHAKE stats (type/ave/delta) on step 491000 - 3 1.00008 4.67908e-06 - 4 109.47 0.000342482 ----------------- Step 491000 ----- CPU = 1355.8057 (sec) ---------------- -TotEng = -3370.7433 KinEng = 621.4479 Temp = 286.3776 -PotEng = -3992.1912 E_bond = 0.7180 E_angle = 2.5447 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.0806 -E_coul = 14733.4924 E_long = -19428.0269 Press = -850.6734 -Volume = 10917.7261 -SHAKE stats (type/ave/delta) on step 492000 - 3 0.999936 9.55514e-06 - 4 109.47 0.000911495 ----------------- Step 492000 ----- CPU = 1358.5877 (sec) ---------------- -TotEng = -3431.5787 KinEng = 615.8479 Temp = 283.7970 -PotEng = -4047.4267 E_bond = 2.8349 E_angle = 2.8845 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.9735 -E_coul = 14659.0263 E_long = -19426.1459 Press = -1173.9785 -Volume = 11037.2253 -SHAKE stats (type/ave/delta) on step 493000 - 3 1.00001 8.76522e-06 - 4 109.47 0.000917582 ----------------- Step 493000 ----- CPU = 1361.4447 (sec) ---------------- -TotEng = -3393.8664 KinEng = 642.2789 Temp = 295.9770 -PotEng = -4036.1453 E_bond = 0.5420 E_angle = 3.0515 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.0273 -E_coul = 14592.0774 E_long = -19427.8434 Press = 679.5246 -Volume = 10840.6682 -SHAKE stats (type/ave/delta) on step 494000 - 3 0.999951 6.30514e-06 - 4 109.47 0.000489882 ----------------- Step 494000 ----- CPU = 1364.1329 (sec) ---------------- -TotEng = -3380.9191 KinEng = 627.2962 Temp = 289.0726 -PotEng = -4008.2153 E_bond = 1.9499 E_angle = 2.4317 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6228 -E_coul = 14679.4617 E_long = -19428.6815 Press = -268.2728 -Volume = 10669.2914 -SHAKE stats (type/ave/delta) on step 495000 - 3 1.00014 1.09278e-05 - 4 109.47 0.00129718 ----------------- Step 495000 ----- CPU = 1366.8057 (sec) ---------------- -TotEng = -3393.8961 KinEng = 645.5614 Temp = 297.4897 -PotEng = -4039.4575 E_bond = 1.3809 E_angle = 2.6414 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.4329 -E_coul = 14666.7236 E_long = -19426.6363 Press = -757.6461 -Volume = 10904.9447 -SHAKE stats (type/ave/delta) on step 496000 - 3 1.00002 1.00812e-05 - 4 109.47 0.00115013 ----------------- Step 496000 ----- CPU = 1369.4133 (sec) ---------------- -TotEng = -3335.6187 KinEng = 638.2072 Temp = 294.1007 -PotEng = -3973.8259 E_bond = 1.0784 E_angle = 1.9941 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.1304 -E_coul = 14693.6561 E_long = -19425.6848 Press = 480.1427 -Volume = 10906.8945 -SHAKE stats (type/ave/delta) on step 497000 - 3 0.999873 4.10908e-06 - 4 109.47 0.000388966 ----------------- Step 497000 ----- CPU = 1372.1977 (sec) ---------------- -TotEng = -3428.7071 KinEng = 601.5979 Temp = 277.2303 -PotEng = -4030.3050 E_bond = 2.1965 E_angle = 1.7402 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.8552 -E_coul = 14655.0790 E_long = -19424.1759 Press = -458.5693 -Volume = 10892.2646 -SHAKE stats (type/ave/delta) on step 498000 - 3 1.00002 7.2456e-06 - 4 109.47 0.000704133 ----------------- Step 498000 ----- CPU = 1375.0195 (sec) ---------------- -TotEng = -3349.6756 KinEng = 655.0028 Temp = 301.8405 -PotEng = -4004.6784 E_bond = 2.8323 E_angle = 1.7738 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.0615 -E_coul = 14674.8374 E_long = -19427.1835 Press = -360.0409 -Volume = 10871.1798 -SHAKE stats (type/ave/delta) on step 499000 - 3 1.00005 4.78297e-06 - 4 109.47 0.000463592 ----------------- Step 499000 ----- CPU = 1377.7161 (sec) ---------------- -TotEng = -3340.2474 KinEng = 683.2968 Temp = 314.8790 -PotEng = -4023.5442 E_bond = 2.1997 E_angle = 1.8226 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.0287 -E_coul = 14671.9803 E_long = -19425.5755 Press = -62.9603 -Volume = 10784.4929 -SHAKE stats (type/ave/delta) on step 500000 - 3 1.00008 7.58475e-06 - 4 109.47 0.000562023 ----------------- Step 500000 ----- CPU = 1380.2352 (sec) ---------------- -TotEng = -3450.0556 KinEng = 609.8802 Temp = 281.0469 -PotEng = -4059.9359 E_bond = 2.4813 E_angle = 2.1930 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.8792 -E_coul = 14600.7492 E_long = -19425.2385 Press = -396.3974 -Volume = 10843.3823 -Loop time of 1380.24 on 8 procs for 500000 steps with 1089 atoms +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/coul/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +SHAKE stats (type/ave/delta/count) on step 0 + 3 2.00028 1.46541e-05 1080 + 4 328.410 0.00116365 360 +Per MPI rank memory allocation (min/avg/max) = 17.77 | 17.77 | 17.78 Mbytes +Step CPU TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Volume Density + 0 0 -3405.6879 622.03173 -4027.7196 688.99195 17656.362 -22377.994 286.64664 -1094.2654 10900.9 1.0019436 + 1000 2.2731308 -3467.3221 633.82522 -4101.1473 759.19854 17513.563 -22377.219 292.08135 -401.27276 10734.566 1.0174689 + 2000 5.7038822 -3414.975 619.74881 -4034.7238 759.64095 17577.621 -22379.357 285.59462 -78.111573 10872.304 1.0045788 + 3000 9.3728365 -3362.5948 644.89223 -4007.487 803.93469 17559.986 -22376.079 297.18129 1645.683 10661.144 1.0244761 + 4000 13.037445 -3369.8593 659.49006 -4029.3494 763.82554 17577.304 -22375.205 303.90831 6.0700575 10897.603 1.0022467 + 5000 15.682758 -3429.4252 638.56874 -4067.994 720.11971 17588.797 -22381.759 294.26728 -718.44595 10540.756 1.0361768 + 6000 19.152714 -3338.8234 673.93823 -4012.7616 758.79665 17600.67 -22376.372 310.56636 504.99298 10849.859 1.006657 + 7000 22.641887 -3412.6728 662.98689 -4075.6597 791.7409 17506.421 -22375.596 305.51973 512.79684 10843.292 1.0072667 + 8000 26.306413 -3282.3745 680.93766 -3963.3122 726.04595 17681.048 -22374.156 313.79186 -84.221535 10940.368 0.99832903 + 9000 29.971658 -3363.5926 663.75141 -4027.344 740.22205 17603.855 -22375.229 305.87204 -560.43953 10983.339 0.99442321 +SHAKE stats (type/ave/delta/count) on step 10000 + 3 2.00007 4.68534e-06 1080 + 4 328.410 0.000388216 360 + 10000 33.631236 -3473.7845 616.72923 -4090.5138 780.69743 17506.144 -22380.032 284.20313 114.07856 10779.129 1.0132625 + 11000 37.277085 -3371.5565 651.00724 -4022.5637 739.61396 17616.852 -22380.846 299.99923 275.17954 10598.22 1.0305586 + 12000 40.974335 -3383.1169 653.38168 -4036.4986 739.74761 17597.945 -22377.492 301.09342 -403.70896 10929.052 0.99936265 + 13000 44.489452 -3308.1995 659.44141 -3967.6409 754.68144 17645.648 -22374.716 303.88589 377.47583 11072.669 0.98640057 + 14000 48.150163 -3294.4543 667.64267 -3962.0969 732.61343 17676.285 -22378.802 307.66522 -18.913131 11044.171 0.98894582 + 15000 51.774452 -3400.9723 617.52357 -4018.4959 736.59824 17611.891 -22375.5 284.56918 -520.02801 11142.804 0.98019198 + 16000 55.422717 -3363.8937 665.91589 -4029.8096 773.48707 17569.777 -22378.071 306.86948 256.31106 10890.3 1.0029188 + 17000 59.05447 -3346.0339 650.02197 -3996.0559 753.13817 17618.367 -22374.102 299.54519 195.92017 10860.921 1.0056318 + 18000 62.659271 -3351.1829 661.26483 -4012.4478 733.16989 17625.109 -22376.504 304.72616 -589.61923 11099.827 0.98398713 + 19000 66.230987 -3410.0607 612.11666 -4022.1773 824.49754 17527.849 -22379.616 282.07755 1738.9926 10760.842 1.0149844 +SHAKE stats (type/ave/delta/count) on step 20000 + 3 2.00010 4.25995e-06 1080 + 4 328.410 0.000421481 360 + 20000 69.875111 -3427.0839 633.35853 -4060.4425 780.45009 17528.773 -22374.594 291.86629 121.70555 10910.784 1.001036 + 21000 73.492294 -3434.914 661.11848 -4096.0325 734.07414 17544.94 -22380.003 304.65872 -647.07872 10729.894 1.0179119 + 22000 77.180555 -3369.5709 673.73796 -4043.3089 771.5944 17554.523 -22374.622 310.47407 72.1142 10956.815 0.99683045 + 23000 80.844486 -3348.0589 643.52113 -3991.58 715.36024 17664.831 -22377.561 296.54946 -652.9611 11052.648 0.98818736 + 24000 84.534575 -3310.9833 704.07019 -4015.0535 743.08664 17613.657 -22376.822 324.45187 -347.17498 10980.09 0.99471741 + 25000 88.112045 -3350.412 643.99954 -3994.4116 758.80563 17620.648 -22377.438 296.76992 430.60361 10852.408 1.0064206 + 26000 91.791252 -3376.63 631.41597 -4008.0459 701.45444 17662.893 -22375.324 290.97112 -564.09137 10773.344 1.0138066 + 27000 95.482396 -3303.6609 663.00595 -3966.6668 728.13348 17677.556 -22375.545 305.52851 -197.92814 11009.833 0.99203016 + 28000 99.084734 -3433.0176 638.13836 -4071.156 805.40265 17500.297 -22379.313 294.06895 451.96344 10889.472 1.0029951 + 29000 102.77394 -3376.621 655.637 -4032.258 707.71783 17632.561 -22375.57 302.13273 -685.16493 10664.999 1.0241057 +SHAKE stats (type/ave/delta/count) on step 30000 + 3 1.99998 4.44908e-06 1080 + 4 328.410 0.000393685 360 + 30000 106.45366 -3380.3459 649.5567 -4029.9026 755.87011 17587.842 -22376.611 299.33079 -124.03894 10957.086 0.99680582 + 31000 110.11527 -3321.8178 659.03037 -3980.8482 673.767 17718.435 -22375.549 303.69647 -1358.6191 10821.447 1.0093 + 32000 113.76826 -3369.923 653.16658 -4023.0896 648.35949 17700.594 -22374.193 300.9943 -2024.6493 10790.54 1.012191 + 33000 117.38535 -3400.4869 684.49758 -4084.9845 785.05028 17503.231 -22375.814 315.43236 378.17204 10931.455 0.99914299 + 34000 120.97164 -3411.6754 623.18364 -4034.8591 721.32744 17614.453 -22374.872 287.17747 -697.92674 10892.736 1.0026946 + 35000 124.60181 -3418.254 667.57685 -4085.8308 779.16879 17508.093 -22377.141 307.63489 3.1494772 10761.004 1.0149691 + 36000 128.19044 -3379.122 661.70138 -4040.8234 771.22079 17561.053 -22375.629 304.92733 289.85055 10902.737 1.0017748 + 37000 131.78105 -3394.8116 632.11696 -4026.9285 745.9829 17603.051 -22378.457 291.29415 -183.9178 10973.241 0.99533825 + 38000 134.73398 -3284.9775 684.33431 -3969.3118 635.07486 17766.147 -22375.037 315.35712 -2251.5903 11219.935 0.97345365 + 39000 138.30823 -3357.3407 636.37588 -3993.7166 768.06215 17609.123 -22374.998 293.25676 249.99009 10926.091 0.99963353 +SHAKE stats (type/ave/delta/count) on step 40000 + 3 2.00011 7.33780e-06 1080 + 4 328.410 0.000466965 360 + 40000 141.90546 -3371.0232 644.68153 -4015.7047 703.57264 17653.743 -22376.91 297.08419 -1096.7313 10959.321 0.99660255 + 41000 145.56414 -3354.0993 648.80441 -4002.9037 756.09446 17617.923 -22379.663 298.98411 775.79811 10715.409 1.0192879 + 42000 149.20609 -3428.5982 653.89516 -4082.4933 803.89966 17488.53 -22377.324 301.33005 582.73173 10752.852 1.0157386 + 43000 152.86947 -3387.8081 633.32822 -4021.1363 797.39896 17557.056 -22378.471 291.85232 1087.7515 10795.88 1.0116902 + 44000 156.48383 -3409.7307 641.10762 -4050.8383 724.27327 17597.535 -22375.948 295.43725 -964.13123 11015.505 0.99151943 + 45000 160.11282 -3398.8696 624.03622 -4022.9058 700.66478 17646.172 -22372.72 287.57036 -1082.8363 10945.06 0.99790106 + 46000 163.75058 -3383.7124 630.40554 -4014.1179 746.78143 17613.034 -22376.592 290.50549 86.436647 10706.474 1.0201386 + 47000 167.3406 -3400.206 647.6722 -4047.8782 761.11803 17566.307 -22377.236 298.46236 -104.91959 10959.409 0.99659448 + 48000 170.96369 -3453.6256 648.33518 -4101.9608 805.73102 17468.836 -22379.645 298.76788 583.78505 10800.024 1.011302 + 49000 174.67592 -3448.8304 603.00305 -4051.8334 751.90295 17574.95 -22381.007 277.87779 131.3278 10652.925 1.0252665 +SHAKE stats (type/ave/delta/count) on step 50000 + 3 1.99994 4.07340e-06 1080 + 4 328.410 0.000365462 360 + 50000 178.2483 -3336.7267 652.31904 -3989.0458 765.8587 17619.759 -22378.413 300.60374 493.07692 10925.344 0.99970183 + 51000 182.00274 -3370.5695 677.01587 -4047.5854 742.07253 17583.011 -22374.599 311.98461 -48.063014 10722.781 1.0185872 + 52000 185.69483 -3365.6123 645.59265 -4011.2049 770.5079 17592.935 -22377.316 297.50406 540.83061 10826.128 1.0088636 + 53000 189.42562 -3345.0996 622.57168 -3967.6713 693.93638 17713.397 -22377.379 286.89546 -998.21008 11270.63 0.96907511 + 54000 193.21704 -3371.1404 650.77949 -4021.9199 701.83772 17650.739 -22376.629 299.89428 -1013.0106 10849.598 1.0066812 + 55000 196.60614 -3311.6406 671.05158 -3982.6922 712.16908 17679.665 -22376.447 309.23612 -218.41111 10826.171 1.0088596 + 56000 200.37663 -3398.1098 642.81524 -4040.9251 706.60465 17630.424 -22379.991 296.22417 -703.06692 10771.683 1.0139629 + 57000 204.19549 -3359.4295 623.29687 -3982.7264 704.83002 17685.919 -22375.638 287.22965 -788.03534 10957.748 0.99674554 + 58000 207.86653 -3371.1778 644.64781 -4015.8257 748.55802 17613.454 -22380.266 297.06866 57.332742 10848.991 1.0067375 + 59000 211.70945 -3358.8045 666.23377 -4025.0383 772.3906 17577.957 -22379.394 307.01597 506.80097 10913.244 1.0008103 +SHAKE stats (type/ave/delta/count) on step 60000 + 3 2.00005 5.67617e-06 1080 + 4 328.410 0.000692287 360 + 60000 215.54112 -3366.8669 649.39668 -4016.2636 710.64038 17645.064 -22375.611 299.25704 -808.32744 10868.45 1.0049351 + 61000 219.21569 -3412.5307 629.26358 -4041.7943 709.09426 17624.123 -22378.353 289.97925 -1168.8803 10993.651 0.99349043 + 62000 222.91037 -3401.4371 610.9328 -4012.3699 740.74734 17619.798 -22375.272 281.532 -334.96944 10991.044 0.99372603 + 63000 226.5639 -3412.3409 635.15198 -4047.4929 739.99129 17588.447 -22378.429 292.69275 -600.45062 10792.966 1.0119634 + 64000 230.19002 -3389.5987 659.57495 -4049.1737 795.85045 17524.924 -22373.477 303.94743 351.11741 10910.862 1.0010288 + 65000 233.77247 -3401.518 643.26122 -4044.7792 790.95668 17542.799 -22380.672 296.42968 337.517 10982.082 0.99453699 + 66000 237.41572 -3407.9513 650.65798 -4058.6092 746.44013 17571.769 -22379.182 299.83828 -397.21193 10728.607 1.018034 + 67000 240.99725 -3376.7065 643.19488 -4019.9014 780.80667 17574.77 -22378.839 296.39911 307.81084 10925.477 0.9996897 + 68000 244.59492 -3367.4931 688.93002 -4056.4232 790.80018 17530.18 -22380.227 317.47493 643.06351 10875.497 1.0042839 + 69000 248.25855 -3362.244 640.76345 -4003.0074 747.92033 17621.621 -22375.386 295.27865 -331.64783 11148.561 0.9796858 +SHAKE stats (type/ave/delta/count) on step 70000 + 3 2.00025 7.81146e-06 1080 + 4 328.410 0.00100826 360 + 70000 251.90028 -3370.1054 648.06037 -4018.1658 744.08094 17610.49 -22375.52 298.64124 -508.14764 11021.814 0.99095188 + 71000 255.49373 -3391.8157 657.77704 -4049.5927 763.8115 17559.735 -22375.62 303.11891 485.25988 10512.407 1.038971 + 72000 259.26903 -3404.8878 652.56093 -4057.4488 715.31557 17600.486 -22375.754 300.7152 -1008.9228 10952.785 0.99719726 + 73000 263.05496 -3355.597 694.37147 -4049.9685 751.00592 17576.803 -22379.522 319.98247 -4.2080138 10755.942 1.0154468 + 74000 266.45452 -3331.7908 617.29595 -3949.0867 745.94255 17676.272 -22375.473 284.46428 214.3138 10935.303 0.99879139 + 75000 270.32255 -3360.2234 682.03599 -4042.2594 743.68511 17585.049 -22373.664 314.298 244.8222 10545.704 1.0356907 + 76000 274.18356 -3379.121 665.3117 -4044.4327 753.10846 17579.83 -22379.971 306.59105 -541.49077 11207.624 0.97452292 + 77000 277.99523 -3394.6646 662.80024 -4057.4649 775.248 17542.037 -22377.143 305.43372 178.9607 10866.338 1.0051305 + 78000 281.80976 -3388.1043 651.22227 -4039.3265 728.7422 17600.462 -22371.084 300.09832 -729.2423 10834.679 1.0080674 + 79000 285.65619 -3402.0454 638.58769 -4040.6331 788.87319 17544.439 -22377.152 294.27601 664.23627 10785.538 1.0126603 +SHAKE stats (type/ave/delta/count) on step 80000 + 3 1.99999 1.55680e-05 1080 + 4 328.410 0.00110835 360 + 80000 289.37106 -3366.3727 653.23448 -4019.6072 771.50151 17578.362 -22372.112 301.02559 999.73239 10552.329 1.0350404 + 81000 293.09028 -3353.0909 655.69832 -4008.7893 759.1104 17609.743 -22380.507 302.16099 644.46222 10759.598 1.0151017 + 82000 296.81559 -3389.3085 675.29271 -4064.6012 779.39154 17528.195 -22375.408 311.19053 19.99979 10885.322 1.0033774 + 83000 300.40678 -3300.4176 654.06311 -3954.4807 787.59453 17630.089 -22375.971 301.40744 1354.945 10840.047 1.0075683 + 84000 304.05228 -3294.6863 665.39203 -3960.0783 778.03644 17635.977 -22377.329 306.62807 1414.925 10726.318 1.0182513 + 85000 307.73198 -3314.2974 693.66251 -4007.9599 753.57046 17611.08 -22375.824 319.65577 187.51904 10938.572 0.99849293 + 86000 311.3348 -3384.105 663.30072 -4047.4057 790.25221 17533.082 -22375.887 305.66435 617.23314 10908.601 1.0012363 + 87000 314.93983 -3329.6751 667.89891 -3997.574 748.98833 17624.358 -22376.185 307.7833 -229.52688 11119.507 0.98224557 + 88000 318.53439 -3315.6431 683.04258 -3998.6857 741.89151 17632.706 -22375.752 314.76185 52.680187 10892.915 1.0026781 + 89000 322.2235 -3408.2798 644.10589 -4052.3857 696.01018 17627.312 -22379.471 296.81892 -1460.2161 10942.45 0.9981391 +SHAKE stats (type/ave/delta/count) on step 90000 + 3 1.99993 5.14411e-06 1080 + 4 328.410 0.000408463 360 + 90000 325.87922 -3424.165 617.14923 -4041.3143 749.37733 17576.73 -22373.2 284.39667 -367.41295 10889.67 1.0029769 + 91000 329.56134 -3410.4013 646.54964 -4056.9509 775.81464 17537.594 -22374.281 297.94506 -81.728586 10890.902 1.0028634 + 92000 333.16917 -3409.1564 649.35023 -4058.5067 762.33262 17554.104 -22378.283 299.23564 -249.08483 11051.629 0.98827842 + 93000 336.81677 -3346.8764 664.29453 -4011.1709 718.49713 17641.695 -22376.024 306.12232 -667.71028 10883.286 1.0035652 + 94000 340.71617 -3326.6017 672.80979 -3999.4115 750.6677 17621.736 -22376.02 310.04635 255.18567 10782.278 1.0129665 + 95000 344.32858 -3349.4588 669.12757 -4018.5864 735.86753 17618.419 -22378.163 308.3495 -557.17625 11074.104 0.98627272 + 96000 347.85067 -3366.6253 664.54768 -4031.173 741.70716 17600.401 -22377.6 306.23898 -329.20266 10918.07 1.0003679 + 97000 350.98739 -3418.1216 629.35956 -4047.4812 768.67331 17558.15 -22378.288 290.02347 -534.24148 11202.376 0.97497946 + 98000 354.39074 -3392.2834 649.10565 -4041.389 778.7032 17551.471 -22375.83 299.12293 150.46494 10947.966 0.99763619 + 99000 357.84422 -3417.1371 645.41087 -4062.548 743.8755 17567.754 -22377.864 297.42029 -926.7285 11099.593 0.98400785 +SHAKE stats (type/ave/delta/count) on step 100000 + 3 2.00012 1.62712e-05 1080 + 4 328.410 0.00106397 360 + 100000 361.29783 -3401.1212 631.50137 -4032.6226 762.73351 17574.306 -22374.058 291.01047 -47.6616 10903.903 1.0016677 + 101000 364.79466 -3402.1675 670.43308 -4072.6006 769.47243 17533.589 -22378.229 308.9511 -62.987339 10853.522 1.0063173 + 102000 368.49733 -3373.1415 678.35073 -4051.4922 784.47008 17538.358 -22378.2 312.59974 298.29205 10916.324 1.0005279 + 103000 372.28854 -3383.6899 659.20858 -4042.8985 795.80242 17532.421 -22376.547 303.7786 631.30714 10932.19 0.99907585 + 104000 376.14174 -3355.1759 629.99146 -3985.1674 744.30903 17644.987 -22377.38 290.31467 509.92971 10823.864 1.0090746 + 105000 379.9604 -3416.2796 645.83262 -4062.1122 757.38905 17551.9 -22374.624 297.61464 37.630681 10772.838 1.0138542 + 106000 383.6461 -3387.4204 657.03418 -4044.4546 772.00755 17562.374 -22380.647 302.77658 213.04019 10891.31 1.0028258 + 107000 387.27003 -3387.518 649.74665 -4037.2646 840.27546 17495.306 -22375.856 299.41832 1381.6757 10941.416 0.99823341 + 108000 390.82396 -3344.8205 672.94479 -4017.7653 721.20553 17632.685 -22375.967 310.10856 -590.96655 10994.85 0.99338203 + 109000 394.42585 -3336.8756 687.27308 -4024.1487 727.46283 17625.785 -22379.776 316.71137 -505.76523 10991.3 0.99370294 +SHAKE stats (type/ave/delta/count) on step 110000 + 3 1.99990 3.93033e-06 1080 + 4 328.410 0.000377081 360 + 110000 398.05709 -3406.5074 636.54555 -4043.0529 739.77445 17590.698 -22377.836 293.33495 -192.24154 10780.669 1.0131177 + 111000 401.70627 -3361.6098 646.69436 -4008.3041 771.96426 17592.8 -22375.497 298.01175 422.28085 10787.244 1.0125002 + 112000 405.3576 -3372.6737 676.05335 -4048.7271 776.62316 17548.578 -22376.284 311.54106 -2.7859451 11101.744 0.98381724 + 113000 409.0085 -3459.265 654.13161 -4113.3966 785.75926 17477.281 -22380.182 301.43901 -259.23808 10922.742 0.99994 + 114000 412.64276 -3399.43 609.29489 -4008.7249 700.43978 17663.902 -22375.907 280.77721 -1199.6105 10980.091 0.99471731 + 115000 416.25349 -3357.6272 671.08403 -4028.7112 773.98412 17568.917 -22373.86 309.25108 172.80033 10982.807 0.99447135 + 116000 419.79018 -3383.3047 632.91502 -4016.2197 732.04534 17626.166 -22377.382 291.66192 -732.42456 11108.918 0.98318185 + 117000 423.46315 -3392.1005 656.45508 -4048.5556 753.93706 17572.496 -22377.494 302.50972 -277.52907 10939.479 0.99841014 + 118000 426.94517 -3384.4423 636.13237 -4020.5747 735.65398 17618.227 -22377.701 293.14454 -814.38683 11051.792 0.98826385 + 119000 430.51314 -3351.7266 686.76005 -4038.4867 690.12902 17639.736 -22373.127 316.47495 -754.08464 10599.942 1.0303912 +SHAKE stats (type/ave/delta/count) on step 120000 + 3 2.00016 4.14606e-06 1080 + 4 328.410 0.000410829 360 + 120000 434.23098 -3351.9146 648.39183 -4000.3065 740.07985 17632.192 -22375.893 298.79399 -368.15409 11083.651 0.98542324 + 121000 437.64553 -3359.8011 653.66974 -4013.4708 708.53634 17650.103 -22378.543 301.22617 -950.78496 10877.819 1.0040695 + 122000 440.21096 -3321.646 672.61572 -3994.2617 746.64485 17631.232 -22376.88 309.95692 137.11048 10839.958 1.0075765 + 123000 443.44228 -3320.2993 660.75585 -3981.0551 707.88944 17682.052 -22375.071 304.49162 -699.93785 10905.719 1.0015009 + 124000 447.14751 -3345.4105 632.52054 -3977.9311 793.01811 17600.149 -22376.534 291.48013 804.45061 11073.732 0.9863059 + 125000 450.81194 -3324.184 658.60232 -3982.7863 733.78781 17657.207 -22376.237 303.49922 -338.57362 11158.644 0.97880055 + 126000 454.51981 -3330.6936 653.1746 -3983.8682 754.2856 17635.749 -22375.717 300.998 -29.617646 11011.271 0.99190061 + 127000 458.24087 -3432.3681 606.00098 -4038.3691 744.11521 17594.646 -22379 279.2593 -326.71552 10877.688 1.0040816 + 128000 461.87302 -3371.699 657.13214 -4028.8312 764.90873 17578.688 -22376.301 302.82172 156.77372 10828.71 1.008623 + 129000 465.50417 -3441.5882 650.47392 -4092.0621 727.3993 17555.49 -22377.768 299.75346 -888.63429 10659.445 1.0246393 +SHAKE stats (type/ave/delta/count) on step 130000 + 3 1.99965 5.72297e-06 1080 + 4 328.410 0.000785142 360 + 130000 469.12573 -3386.0853 645.45417 -4031.5394 800.63511 17543.176 -22378.35 297.44024 999.56474 10879.651 1.0039005 + 131000 472.7478 -3394.0473 644.86108 -4038.9084 813.73112 17521.535 -22378.209 297.16693 1342.3182 10832.433 1.0082764 + 132000 476.39556 -3411.5907 635.47495 -4047.0657 712.93101 17614.468 -22378.707 292.84159 -1133.5899 10837.074 1.0078446 + 133000 480.02713 -3382.3074 657.99853 -4040.3059 749.33939 17584.018 -22377.649 303.22098 -418.26255 10850.149 1.0066302 + 134000 483.66304 -3318.2998 676.25911 -3994.5589 743.83348 17632.67 -22375.692 311.63588 312.4765 10958.611 0.9966671 + 135000 487.2891 -3398.8503 649.47129 -4048.3216 751.92473 17575.449 -22377.415 299.29143 -272.73403 10945.522 0.99785892 + 136000 490.90028 -3376.053 648.60077 -4024.6538 722.85848 17627.151 -22377.984 298.89027 -689.18586 10888.544 1.0030805 + 137000 494.55233 -3430.479 636.34392 -4066.8229 781.34028 17530.214 -22380.944 293.24203 426.60481 10681.382 1.022535 + 138000 498.18674 -3296.9913 676.42661 -3973.4179 669.65724 17729.284 -22375.156 311.71306 -1103.3983 11051.348 0.98830355 + 139000 501.79421 -3325.0619 653.44371 -3978.5056 708.37196 17685.7 -22374.169 301.12201 -108.25249 10718.545 1.0189897 +SHAKE stats (type/ave/delta/count) on step 140000 + 3 1.99994 7.32205e-06 1080 + 4 328.410 0.000721065 360 + 140000 505.3293 -3357.7232 658.89799 -4016.6212 731.78699 17624.033 -22374.768 303.63547 -716.30597 11009.34 0.99207463 + 141000 509.0507 -3333.355 653.19017 -3986.5452 760.82106 17622.716 -22373.7 301.00517 248.62947 10963.73 0.99620172 + 142000 512.73596 -3446.6473 636.31959 -4082.9669 730.55183 17564.129 -22379.806 293.23082 -702.18386 10782.647 1.0129318 + 143000 516.42093 -3321.8765 645.1326 -3967.0091 693.28175 17715.124 -22377.082 297.29206 -865.64293 10821.358 1.0093083 + 144000 520.15798 -3364.4664 640.84807 -4005.3145 752.40013 17613.329 -22372.491 295.31765 -179.35627 10909.293 1.0011727 + 145000 523.8145 -3337.9865 682.88847 -4020.875 760.2531 17593.718 -22377.119 314.69084 9.8052567 11082.527 0.98552312 + 146000 527.50314 -3383.8309 637.50025 -4021.3312 722.65314 17629.571 -22376.149 293.77489 -234.68143 10694.887 1.0212438 + 147000 531.19409 -3394.0193 632.77732 -4026.7967 770.46043 17576.915 -22377.499 291.59846 424.79573 10821.39 1.0093054 + 148000 534.8362 -3454.2235 625.58836 -4079.8119 769.80674 17527.728 -22380.493 288.28562 173.17141 10666.895 1.0239237 + 149000 538.45789 -3382.6939 655.21391 -4037.9078 758.51054 17575.568 -22374.648 301.93776 226.91332 10744.634 1.0165155 +SHAKE stats (type/ave/delta/count) on step 150000 + 3 1.99999 5.12655e-06 1080 + 4 328.410 0.000401962 360 + 150000 542.10492 -3231.1078 665.68235 -3896.7902 717.53604 17752.009 -22370.166 306.76186 914.76336 10786.969 1.012526 + 151000 545.78286 -3400.7073 634.22775 -4034.935 763.1033 17573.606 -22374.717 292.26685 11.661207 10841.54 1.0074294 + 152000 549.56096 -3407.4423 638.66689 -4046.1092 801.69794 17528.051 -22377.402 294.31251 873.55536 10754.417 1.0155907 + 153000 553.20038 -3420.2052 625.0661 -4045.2712 760.29064 17566.296 -22374.214 288.04495 73.177588 10805.147 1.0108226 + 154000 556.90684 -3402.3852 631.52113 -4033.9064 776.27306 17561.496 -22376.006 291.01958 576.27661 10913.836 1.000756 + 155000 560.63352 -3387.9858 650.6158 -4038.6016 754.02522 17582.5 -22378.834 299.81884 -340.77731 10984.596 0.9943094 + 156000 564.35885 -3425.5941 623.2073 -4048.8014 699.91972 17624.675 -22375.776 287.18837 -1285.772 10950.903 0.99736862 + 157000 568.0613 -3368.2945 643.33513 -4011.6296 748.002 17616.299 -22379.293 296.46374 609.42786 10578.667 1.0324634 + 158000 571.71323 -3407.5051 645.54721 -4053.0523 749.50891 17572.421 -22377.815 297.48312 -195.21399 10807.232 1.0106276 + 159000 575.42375 -3386.2723 636.28825 -4022.5605 753.68152 17601.144 -22380.255 293.21638 -258.32456 10950.321 0.99742165 +SHAKE stats (type/ave/delta/count) on step 160000 + 3 1.99985 4.27772e-06 1080 + 4 328.410 0.000389628 360 + 160000 579.02957 -3340.1578 661.25704 -4001.4149 743.05802 17627.604 -22374.669 304.72257 219.87521 10736.858 1.0172517 + 161000 582.73354 -3357.6127 653.68336 -4011.296 755.70385 17607.552 -22378.255 301.23245 108.40016 10867.323 1.0050393 + 162000 586.51019 -3367.1706 637.93034 -4005.1009 791.44239 17577.38 -22377.694 293.97309 752.99953 10894.176 1.002562 + 163000 590.21974 -3348.6237 648.13343 -3996.7572 785.96353 17592.819 -22378.628 298.67491 899.36686 10811.284 1.0102488 + 164000 594.06771 -3315.168 639.11136 -3954.2793 761.46169 17653.971 -22373.382 294.51733 308.8318 11170.656 0.97774799 + 165000 597.6982 -3367.8404 660.15628 -4027.9966 777.43412 17567.436 -22377.87 304.21532 438.95893 10935.334 0.99878857 + 166000 601.34528 -3319.009 635.51691 -3954.5259 735.97772 17682.002 -22377.991 292.86092 207.87457 10687.325 1.0219664 + 167000 604.94712 -3357.9884 643.30511 -4001.2935 740.04935 17633.476 -22378.522 296.44991 -214.42404 10849.578 1.0066831 + 168000 608.69553 -3317.4665 651.62853 -3969.095 777.49164 17626.332 -22376.744 300.28553 1041.1893 10817.049 1.0097104 + 169000 612.33819 -3398.1127 653.03906 -4051.1518 713.52807 17608.709 -22378.043 300.93554 -916.16592 10897.39 1.0022663 +SHAKE stats (type/ave/delta/count) on step 170000 + 3 2.00000 6.97709e-06 1080 + 4 328.410 0.000420515 360 + 170000 615.97215 -3345.1811 653.31626 -3998.4974 760.21498 17614.739 -22376.82 301.06328 68.470402 10900.412 1.0019884 + 171000 619.69587 -3391.3243 641.72657 -4033.0509 694.44825 17648.23 -22378.938 295.72248 -843.30121 10608.831 1.0295278 + 172000 623.41431 -3416.633 622.28879 -4038.9218 753.14614 17580.839 -22376.552 286.7651 -24.885829 10836.052 1.0079397 + 173000 627.1256 -3356.1543 651.36735 -4007.5217 781.49823 17586.628 -22377.851 300.16517 578.49832 10777.046 1.0134583 + 174000 630.78794 -3354.9396 678.55716 -4033.4968 795.22659 17548.055 -22379.003 312.69487 815.4602 10799.517 1.0113495 + 175000 634.41597 -3387.4519 616.49214 -4003.944 748.43339 17621.638 -22377.125 284.09387 354.36525 10645.076 1.0260224 + 176000 638.05379 -3376.5744 616.85501 -3993.4294 790.46153 17588.69 -22375.722 284.26109 949.48556 11030.304 0.99018914 + 177000 641.67152 -3323.2433 658.4151 -3981.6584 759.90462 17629.8 -22373.769 303.41294 268.651 10911.217 1.0009962 + 178000 645.26687 -3446.9107 632.56764 -4079.4783 768.55426 17528.149 -22379.305 291.50183 -50.753923 10776.206 1.0135373 + 179000 648.92298 -3436.7046 608.01463 -4044.7192 769.20067 17562.566 -22378.934 280.18724 580.97622 10578.776 1.0324527 +SHAKE stats (type/ave/delta/count) on step 180000 + 3 2.00011 4.15297e-06 1080 + 4 328.410 0.000370853 360 + 180000 652.62728 -3459.75 623.99811 -4083.7481 794.6521 17497.239 -22379.173 287.5528 665.67571 10674.144 1.0232283 + 181000 656.2901 -3396.3369 654.15059 -4050.4875 768.05658 17551.836 -22374.316 301.44776 35.534861 10715.963 1.0192353 + 182000 659.94489 -3338.1314 711.19517 -4049.3266 789.81753 17534.068 -22377.949 327.73522 671.29786 10891.456 1.0028123 + 183000 663.60581 -3347.8967 664.85324 -4012.7499 739.30861 17620.815 -22375.99 306.37978 -230.39639 10933.848 0.99892435 + 184000 667.27942 -3337.0265 670.429 -4007.4555 756.91402 17611.699 -22379.195 308.94922 -28.53677 11051.799 0.98826322 + 185000 670.94682 -3410.2647 617.97355 -4028.2383 776.33189 17568.675 -22376.198 284.77654 422.76947 10774.037 1.0137414 + 186000 674.6304 -3371.5881 679.6005 -4051.1886 755.36041 17564.105 -22374.758 313.17566 -119.86328 10879.477 1.0039165 + 187000 678.33945 -3362.0423 664.68239 -4026.7247 734.25108 17610.885 -22375.287 306.30105 -226.84357 10878.114 1.0040423 + 188000 682.0418 -3367.25 643.75453 -4011.0045 692.20189 17673.204 -22379.528 296.65701 -1059.422 10947.412 0.99768668 + 189000 685.74172 -3386.003 631.71169 -4017.7147 746.14317 17611.568 -22379.846 291.10739 -375.42049 10999.574 0.99295544 +SHAKE stats (type/ave/delta/count) on step 190000 + 3 2.00002 3.86261e-06 1080 + 4 328.410 0.000341232 360 + 190000 689.44148 -3285.6619 671.81268 -3957.4746 752.547 17663.001 -22377.618 309.58686 307.20299 11108.51 0.98321802 + 191000 692.98528 -3329.8881 675.30674 -4005.1949 733.78295 17633.163 -22376.075 311.197 -16.698618 10808.285 1.0105291 + 192000 696.50733 -3335.1913 650.67267 -3985.8639 763.88086 17623.473 -22379.034 299.84505 279.4759 10937.246 0.99861397 + 193000 699.92375 -3337.6188 676.55948 -4014.1782 699.013 17658.86 -22377.42 311.77429 -1494.8302 11182.148 0.97674322 + 194000 702.57441 -3354.3545 641.53017 -3995.8847 695.76158 17679.794 -22375.126 295.63198 -1119.6206 11018.786 0.99122411 + 195000 706.02018 -3411.639 621.48002 -4033.1191 716.08944 17625.392 -22377.286 286.3924 -911.3457 10979.165 0.99480126 + 196000 708.90751 -3383.4621 660.30648 -4043.7686 872.24547 17454.674 -22376.681 304.28453 2136.7005 10771.767 1.013955 + 197000 711.52156 -3386.5115 670.19417 -4056.7056 760.93506 17560.566 -22380.517 308.84101 158.41168 10823.003 1.009155 + 198000 714.91284 -3450.088 614.87136 -4064.9593 726.70477 17584.682 -22379.201 283.34698 -979.39445 10865.933 1.0051679 + 199000 718.46746 -3458.7757 597.37142 -4056.1471 730.66024 17588.575 -22379.359 275.2826 -873.96941 10865.087 1.0052462 +SHAKE stats (type/ave/delta/count) on step 200000 + 3 2.00000 4.61980e-06 1080 + 4 328.410 0.000388052 360 + 200000 721.83366 -3405.1733 638.13896 -4043.3123 749.52129 17581.382 -22376.88 294.06923 -473.19151 10897.643 1.0022431 + 201000 725.20376 -3406.1486 625.43652 -4031.5851 767.78245 17572.659 -22376.275 288.21565 315.6761 10922.602 0.99995286 + 202000 728.60534 -3386.2953 621.14784 -4007.4431 721.31704 17643.213 -22374.979 286.23932 -240.09545 10706.346 1.0201507 + 203000 731.9615 -3367.8835 645.55329 -4013.4367 739.24296 17619.02 -22376.162 297.48592 -677.40847 10990.808 0.99374742 + 204000 734.72809 -3380.5454 653.07678 -4033.6222 764.29032 17576.594 -22377.798 300.95292 19.604677 10848.418 1.0067907 + 205000 738.11629 -3366.0959 638.65661 -4004.7525 760.7429 17608.603 -22379.718 294.30777 305.17262 10939.196 0.99843593 + 206000 741.11255 -3370.4903 662.21738 -4032.7077 778.76392 17559.481 -22373.163 305.16512 456.57949 10849.564 1.0066844 + 207000 743.86814 -3444.8879 633.22562 -4078.1135 765.58273 17527.909 -22376.129 291.80505 -718.20321 10955.696 0.99693229 + 208000 746.62764 -3351.3061 673.85493 -4025.161 709.30871 17637.221 -22375.617 310.52797 -474.49466 10845.197 1.0070897 + 209000 748.8693 -3352.4561 654.72366 -4007.1798 801.49463 17565.6 -22376.875 301.71184 994.65732 11125.635 0.98170458 +SHAKE stats (type/ave/delta/count) on step 210000 + 3 2.00000 3.60858e-06 1080 + 4 328.410 0.000382070 360 + 210000 751.77733 -3394.4342 632.64962 -4027.0838 767.15424 17582.474 -22381.034 291.53961 105.83741 10825.668 1.0089065 + 211000 755.16773 -3362.8409 654.8463 -4017.6872 728.52582 17625.265 -22373.935 301.76835 -493.6754 10978.425 0.99486827 + 212000 757.69052 -3367.5371 661.2783 -4028.8154 726.20083 17620.283 -22378.175 304.73237 -495.22204 10983.343 0.99442277 + 213000 759.96833 -3404.384 662.26857 -4066.6525 783.06829 17525.652 -22377.818 305.18871 424.68089 10870.716 1.0047256 + 214000 762.75509 -3358.66 658.29003 -4016.9501 796.40404 17557.488 -22374.717 303.35531 721.64567 10878.739 1.0039847 + 215000 765.87228 -3307.4041 648.28962 -3955.6937 761.05722 17656.989 -22376.547 298.74689 402.19829 11142.153 0.98024918 + 216000 768.98738 -3400.3687 632.33788 -4032.7065 783.32489 17556.01 -22375.19 291.39595 1280.0655 10608 1.0296085 + 217000 772.36656 -3399.9266 635.21743 -4035.1441 781.83152 17554.846 -22373.976 292.72292 582.08478 10878.152 1.0040388 + 218000 775.96672 -3336.5376 647.15269 -3983.6903 775.92498 17614.83 -22378.937 298.22296 693.57426 10771.98 1.013935 + 219000 779.46205 -3397.8912 651.984 -4049.8751 786.78411 17537.885 -22377.551 300.44934 211.91162 10755.545 1.0154843 +SHAKE stats (type/ave/delta/count) on step 220000 + 3 2.00004 7.04245e-06 1080 + 4 328.410 0.000511745 360 + 220000 782.9801 -3368.2247 679.38096 -4047.6057 776.67626 17549.65 -22376.303 313.0745 670.09931 10751.072 1.0159068 + 221000 786.42958 -3389.6342 647.82571 -4037.4599 743.85826 17594.99 -22380.191 298.53311 310.82898 10729.662 1.0179339 + 222000 789.92525 -3377.6173 664.34281 -4041.9602 763.32466 17566.856 -22375.513 306.14457 434.23705 10666.302 1.0239807 + 223000 793.4642 -3411.4704 649.69462 -4061.165 760.94528 17552.661 -22379.246 299.39434 -661.84452 11021.87 0.99094677 + 224000 797.01546 -3361.6114 649.05642 -4010.6678 718.52851 17647.84 -22379.293 299.10025 -1063.5649 11149.537 0.97960006 + 225000 800.58172 -3380.5202 655.87651 -4036.3968 744.97225 17592.598 -22378.252 302.2431 21.775209 10761.375 1.0149341 + 226000 804.10539 -3360.6203 662.02242 -4022.6427 715.0826 17633.31 -22373.463 305.07528 -1230.9479 11070.804 0.98656676 + 227000 807.69821 -3439.437 642.16329 -4081.6003 808.94983 17483.148 -22376.04 295.92373 192.24205 11004.264 0.99253222 + 228000 811.24065 -3363.2147 651.74362 -4014.9583 765.4419 17589.005 -22374.256 300.33857 558.32931 10926.161 0.99962715 + 229000 814.79956 -3432.681 619.4506 -4052.1316 748.32752 17573.483 -22376.744 285.4572 -319.05084 10979.347 0.99478473 +SHAKE stats (type/ave/delta/count) on step 230000 + 3 2.00013 3.92954e-06 1080 + 4 328.410 0.000433522 360 + 230000 818.30767 -3435.5313 590.48376 -4026.015 741.14544 17607.886 -22377.157 272.10861 -266.62033 10739.351 1.0170155 + 231000 821.80273 -3367.7499 641.9471 -4009.697 749.81378 17615.741 -22377.82 295.8241 119.80785 10838.827 1.0076816 + 232000 825.30766 -3371.0482 650.26371 -4021.3119 857.91812 17495.975 -22378.632 299.65659 2298.5178 10922.277 0.99998257 + 233000 828.80497 -3427.4111 619.39964 -4046.8108 776.47989 17549.396 -22376.82 285.43371 156.03247 10848.441 1.0067886 + 234000 832.33965 -3344.3935 692.31604 -4036.7096 859.18482 17472.124 -22370.481 319.03528 1865.7103 10877.027 1.0041427 + 235000 835.82589 -3395.8106 626.00359 -4021.8142 738.9671 17609.331 -22376.494 288.47697 -399.81497 10809.384 1.0104264 + 236000 839.32159 -3364.1167 651.7602 -4015.8769 746.01713 17610.527 -22377 300.34621 403.74026 10721.742 1.0186859 + 237000 842.80748 -3370.6517 669.2116 -4039.8633 775.53929 17558.799 -22377.949 308.38822 628.17268 10739.251 1.017025 + 238000 846.2729 -3361.5653 641.31852 -4002.8838 803.71026 17567.158 -22376.928 295.53444 1122.92 10852.417 1.0064197 + 239000 849.90809 -3348.7369 665.28117 -4014.018 761.11044 17599.389 -22378.539 306.57699 273.89534 10771.018 1.0140255 +SHAKE stats (type/ave/delta/count) on step 240000 + 3 2.00014 4.97195e-06 1080 + 4 328.410 0.000691942 360 + 240000 853.57069 -3397.2707 653.32219 -4050.5929 796.22058 17527.862 -22378.746 301.06601 994.9487 10757.654 1.0152852 + 241000 857.21367 -3419.0136 654.24962 -4073.2632 722.85864 17578.498 -22377.646 301.49339 -952.6091 10724.138 1.0184583 + 242000 860.83165 -3292.0021 694.99014 -3986.9922 723.46451 17656.617 -22372.087 320.26757 -85.678368 10674.766 1.0231687 + 243000 864.4471 -3359.6676 644.79455 -4004.4621 718.05921 17649.07 -22374.9 297.13628 -479.03857 10917.674 1.0004042 + 244000 868.03626 -3387.7892 644.35503 -4032.1442 772.44802 17567.873 -22376.018 296.93374 500.93395 10644.86 1.0260433 + 245000 871.67927 -3401.6841 622.81905 -4024.5031 725.39395 17622.638 -22376.587 287.00945 -589.85257 10748.166 1.0161814 + 246000 875.34593 -3365.3862 686.40162 -4051.7879 791.40524 17530.357 -22378.94 316.30978 785.78022 10822.258 1.0092244 + 247000 879.09694 -3358.5968 662.13539 -4020.7322 711.71143 17642.435 -22379.255 305.12734 -869.17535 10861.101 1.0056151 + 248000 882.80982 -3293.2133 686.79621 -3980.0095 697.5132 17693.684 -22376.682 316.49162 -442.717 10794.139 1.0118534 + 249000 886.55199 -3397.0061 616.39201 -4013.3981 784.99757 17573.227 -22375.681 284.04773 1004.6421 10737.007 1.0172376 +SHAKE stats (type/ave/delta/count) on step 250000 + 3 1.99987 9.95189e-06 1080 + 4 328.410 0.000791157 360 + 250000 890.02338 -3313.4103 679.74155 -3993.1518 721.95618 17661.029 -22378.994 313.24066 -323.74424 10916.533 1.0005087 + 251000 893.54341 -3382.093 669.95681 -4052.0498 762.23641 17558.133 -22376.139 308.73163 183.74221 10623.976 1.0280601 + 252000 897.2484 -3394.0593 674.23031 -4068.2896 767.92805 17537.352 -22378.888 310.70096 77.097898 10647.461 1.0257926 + 253000 900.92535 -3386.3888 637.4484 -4023.8372 755.72554 17595.128 -22377.913 293.751 -97.360045 10906.205 1.0014563 + 254000 904.59329 -3373.8984 629.81738 -4003.7158 765.10311 17607.534 -22380.096 290.23445 42.542287 11095.156 0.98440133 + 255000 908.19548 -3390.2347 638.97093 -4029.2056 778.18364 17568.133 -22378.838 294.45262 340.75928 10759.78 1.0150846 + 256000 911.90315 -3306.8296 661.70239 -3968.532 747.42801 17655.494 -22374.809 304.9278 645.15799 10712.06 1.0196066 + 257000 915.5485 -3396.721 648.26897 -4044.99 790.83613 17535.097 -22376.469 298.73737 1110.5154 10613 1.0291234 + 258000 919.17035 -3361.2778 669.39032 -4030.6681 718.03316 17623.669 -22376.794 308.47058 -728.46892 11003.224 0.99262604 + 259000 922.84811 -3400.2888 675.53968 -4075.8285 769.93996 17530.907 -22380.479 311.30434 113.61692 10828.973 1.0085986 +SHAKE stats (type/ave/delta/count) on step 260000 + 3 1.99989 4.16809e-06 1080 + 4 328.410 0.000373173 360 + 260000 926.58148 -3426.0851 642.65821 -4068.7434 777.25731 17527.185 -22377.275 296.1518 468.01925 10734.007 1.0175219 + 261000 930.29253 -3376.6886 662.15262 -4038.8412 752.57906 17581.475 -22376.102 305.13528 50.047658 10692.617 1.0214606 + 262000 933.37942 -3340.141 645.54027 -3985.6813 725.4287 17662.199 -22377.346 297.47992 -349.79675 10811.24 1.0102529 + 263000 937.08633 -3336.4993 641.22612 -3977.7254 737.31603 17659.509 -22377.487 295.49186 124.26844 10700.211 1.0207356 + 264000 940.75975 -3401.0883 644.2147 -4045.303 721.64913 17606.037 -22376.874 296.86907 -562.75682 10842.306 1.0073583 + 265000 944.39737 -3332.2229 639.67829 -3971.9012 752.22326 17647.531 -22375.419 294.77858 176.92715 11014.121 0.99164394 + 266000 947.99931 -3326.2367 684.25072 -4010.4875 720.87747 17644.067 -22378.119 315.3186 -891.27001 11018.683 0.99123338 + 267000 951.65201 -3423.0997 630.53005 -4053.6297 730.38281 17592.103 -22378.193 290.56286 -1170.5748 11068.804 0.98674497 + 268000 955.39486 -3364.2356 653.12158 -4017.3571 694.50724 17663.213 -22377.593 300.97356 -728.52863 10680.001 1.0226672 + 269000 959.13758 -3379.173 642.41127 -4021.5842 712.02877 17641.586 -22377.767 296.038 -1087.3795 11047.491 0.98864866 +SHAKE stats (type/ave/delta/count) on step 270000 + 3 2.00018 6.28217e-06 1080 + 4 328.410 0.000814487 360 + 270000 962.74577 -3352.2226 662.68657 -4014.9092 776.11446 17579.072 -22374.403 305.38133 124.51388 10959.039 0.99662813 + 271000 966.5177 -3372.2142 661.62586 -4033.8401 784.2197 17560.216 -22380.235 304.89254 711.21672 10777.322 1.0134323 + 272000 970.22177 -3370.1677 649.07565 -4019.2434 746.37478 17607.386 -22376.24 299.10911 -84.737261 10866.863 1.0050819 + 273000 973.90257 -3360.7078 646.50089 -4007.2087 766.65423 17595.43 -22375.508 297.9226 206.97491 10928.579 0.99940594 + 274000 977.48565 -3329.8649 649.32683 -3979.1917 802.29651 17592.102 -22376.606 299.22486 1196.3812 11002.953 0.99265048 + 275000 981.13079 -3363.037 645.91014 -4008.9471 700.93873 17660.561 -22378.127 297.65037 -745.00138 10717.24 1.0191138 + 276000 984.74432 -3420.2688 678.8255 -4099.0943 747.1014 17529.496 -22378.52 312.81853 -547.53402 10768.182 1.0142926 + 277000 988.38619 -3395.811 651.78603 -4047.597 799.24988 17528.18 -22379.137 300.35811 1029.4057 10805.888 1.0107533 + 278000 992.02736 -3360.2204 634.94252 -3995.1629 785.97511 17590.692 -22377.509 292.59623 740.22376 10948.071 0.99762663 + 279000 995.68993 -3370.121 654.89813 -4025.0191 771.25469 17580.95 -22379.571 301.79224 220.38787 10919.547 1.0002326 +SHAKE stats (type/ave/delta/count) on step 280000 + 3 2.00001 9.81931e-06 1080 + 4 328.410 0.00102413 360 + 280000 999.37451 -3343.7385 675.15236 -4018.8908 746.92941 17604.324 -22375.15 311.12586 298.19915 10673.286 1.0233106 + 281000 1003.1801 -3348.0065 659.28221 -4007.2887 732.56708 17632.105 -22375.072 303.81253 -346.01886 10996.373 0.99324451 + 282000 1006.9361 -3372.7338 633.43226 -4006.1661 734.42995 17631.38 -22375.965 291.90027 -359.31674 10759.314 1.0151286 + 283000 1010.6797 -3306.8379 708.88481 -4015.7227 757.32585 17602.499 -22377.924 326.67056 288.98959 10836.428 1.0079047 + 284000 1014.4083 -3391.5084 632.91415 -4024.4226 745.98719 17603.369 -22377.965 291.66151 65.192578 10732.783 1.0176379 + 285000 1018.1729 -3402.6859 645.56017 -4048.2461 736.79502 17587.697 -22375.737 297.48909 -356.11342 10746.354 1.0163528 + 286000 1021.8324 -3403.0544 639.61281 -4042.6672 752.58732 17578.248 -22377.043 294.74841 -239.50139 10941.759 0.99820207 + 287000 1025.568 -3393.5936 657.61596 -4051.2095 745.4259 17578.202 -22379.003 303.04468 -465.77853 10864.775 1.005275 + 288000 1029.3303 -3401.641 658.6776 -4060.3186 812.39625 17500.985 -22377.038 303.53391 1163.5542 10748.464 1.0161533 + 289000 1033.0049 -3419.541 629.3869 -4048.9279 783.66297 17543.418 -22378.652 290.03608 415.56404 10850.042 1.00664 +SHAKE stats (type/ave/delta/count) on step 290000 + 3 1.99994 9.12695e-06 1080 + 4 328.410 0.000994991 360 + 290000 1036.6266 -3367.0977 646.20805 -4013.3057 837.24213 17520.583 -22375.58 297.78765 1538.1653 10868.261 1.0049526 + 291000 1040.3078 -3366.5415 682.11638 -4048.6579 822.68361 17498.082 -22373.489 314.33504 1443.7383 10800.669 1.0112417 + 292000 1043.8015 -3347.083 638.70013 -3985.7831 752.59497 17629.489 -22370.688 294.32783 -171.73563 11012.421 0.99179709 + 293000 1047.3275 -3346.3997 656.37635 -4002.7761 724.54177 17645.121 -22376.071 302.47344 -459.5021 10897.121 1.002291 + 294000 1050.4596 -3380.1667 638.6045 -4018.7712 786.59694 17571.904 -22380.063 294.28376 1304.1514 10614.471 1.0289808 + 295000 1053.5246 -3307.6418 648.24806 -3955.8898 708.45716 17707.973 -22375.936 298.72773 -429.44894 11084.907 0.98531154 + 296000 1057.0097 -3416.8481 630.68795 -4047.5361 748.06823 17576.848 -22375.81 290.63563 -276.85657 10817.06 1.0097093 + 297000 1060.4543 -3335.87 659.73464 -3995.6046 727.21902 17643.61 -22370.682 304.02101 -486.7878 11033.769 0.98987815 + 298000 1063.6184 -3400.3153 674.75885 -4075.0741 816.45098 17481.826 -22377.709 310.94452 983.18274 10829.356 1.0085629 + 299000 1066.7904 -3396.9885 636.94554 -4033.9341 794.96535 17545.949 -22379.579 293.51927 883.66399 10716.315 1.0192017 +SHAKE stats (type/ave/delta/count) on step 300000 + 3 1.99973 3.78176e-06 1080 + 4 328.410 0.000352733 360 + 300000 1069.1519 -3328.0877 624.37356 -3952.4613 757.12418 17660.061 -22374.956 287.72581 628.53272 10869.968 1.0047948 + 301000 1072.6421 -3409.7493 640.41256 -4050.1619 797.71438 17524.746 -22376.932 295.11695 678.02909 10984.991 0.99427359 + 302000 1076.1591 -3404.1638 640.88923 -4045.0531 734.81238 17594.277 -22378.621 295.33661 -364.41524 10724.136 1.0184584 + 303000 1079.7796 -3389.0095 632.82572 -4021.8352 801.60874 17548.593 -22376.142 291.62076 1081.0495 10817.385 1.009679 + 304000 1083.3921 -3392.0292 619.59813 -4011.6273 712.90021 17648.41 -22377.316 285.52518 -957.60607 11184.629 0.97652656 + 305000 1086.411 -3357.8343 669.23714 -4027.0715 798.02823 17545.719 -22376.707 308.39999 911.92436 10861.381 1.0055891 + 306000 1090.1429 -3321.4422 681.03799 -4002.4802 758.14075 17613.459 -22379.172 313.83809 427.35674 10723.76 1.0184942 + 307000 1093.9487 -3378.03 646.28661 -4024.3166 766.77302 17579.852 -22378.3 297.82385 164.31575 11022.02 0.99093334 + 308000 1097.6782 -3383.3921 666.23022 -4049.6223 804.77241 17520.887 -22378.725 307.01433 1256.9123 10719.489 1.0188999 + 309000 1101.3133 -3367.8384 667.05021 -4034.8886 723.73421 17609.6 -22373.694 307.3922 -1093.8397 10859.904 1.0057259 +SHAKE stats (type/ave/delta/count) on step 310000 + 3 1.99994 8.58720e-06 1080 + 4 328.410 0.00102266 360 + 310000 1105.0333 -3438.2765 646.01765 -4084.2942 789.9833 17498.31 -22375.331 297.69991 220.48676 10742.627 1.0167054 + 311000 1108.7462 -3389.0884 658.41335 -4047.5017 768.78143 17553.541 -22373.585 303.41214 172.77626 10771.13 1.014015 + 312000 1112.597 -3343.6927 678.58957 -4022.2822 778.96953 17570.805 -22378.309 312.7098 327.25137 10885.66 1.0033463 + 313000 1116.2976 -3381.2541 664.02916 -4045.2833 707.6485 17619.339 -22376.698 306.00003 -924.68346 10753.15 1.0157105 + 314000 1120.0253 -3444.4373 615.20189 -4059.6392 756.14622 17558.462 -22376.854 283.49929 -7.4866801 10775.397 1.0136134 + 315000 1123.8199 -3410.3658 619.77647 -4030.1422 725.0371 17615.393 -22376.405 285.60737 -607.05418 10824.645 1.0090018 + 316000 1127.6954 -3354.9947 657.89182 -4012.8865 749.2538 17609.754 -22374.83 303.1718 -253.7465 10909.62 1.0011428 + 317000 1131.4241 -3405.3228 677.47266 -4082.7954 827.37562 17464.716 -22377.682 312.19511 1301.6039 10637.165 1.0267855 + 318000 1135.1263 -3384.1447 631.81092 -4015.9556 744.78355 17614.905 -22379.315 291.15312 -116.39496 10757.855 1.0152662 + 319000 1138.764 -3346.2949 631.57301 -3977.8679 706.28485 17690.676 -22377.054 291.04348 -862.09034 11120.675 0.98214245 +SHAKE stats (type/ave/delta/count) on step 320000 + 3 1.99996 5.66678e-06 1080 + 4 328.410 0.000662807 360 + 320000 1142.3977 -3434.1415 624.60721 -4058.7487 744.54 17570.993 -22379.197 287.83348 -384.59384 10771.46 1.0139839 + 321000 1146.0498 -3371.0202 678.23209 -4049.2523 759.75612 17563.046 -22376.287 312.54507 -299.38022 10998.808 0.99302457 + 322000 1149.6723 -3349.0045 659.47124 -4008.4758 734.60278 17627.71 -22377.431 303.89964 297.14966 10749.575 1.0160482 + 323000 1153.2794 -3383.4538 639.73245 -4023.1863 740.05645 17609.408 -22376.072 294.80354 -563.06267 11000.841 0.99284112 + 324000 1156.8825 -3348.6108 663.2033 -4011.8141 710.15903 17652.965 -22378.631 305.61946 -804.33044 10973.542 0.99531095 + 325000 1160.4921 -3394.366 632.01216 -4026.3782 806.92565 17539.613 -22377.615 291.24585 1392.2083 10797.813 1.0115092 + 326000 1164.1709 -3394.6014 651.00047 -4045.6019 755.52513 17568.083 -22374.323 299.99611 -235.9732 10938.807 0.99847145 + 327000 1167.8671 -3361.8069 658.11566 -4019.9226 776.50068 17578.675 -22378.17 303.27495 818.90026 10702.994 1.0204703 + 328000 1171.5598 -3373.2416 665.6491 -4038.8907 734.43403 17601.617 -22378.283 306.74654 -855.62397 11026.012 0.99057458 + 329000 1175.228 -3360.3226 665.88522 -4026.2078 758.32284 17590.75 -22378.483 306.85535 200.35987 10809.22 1.0104417 +SHAKE stats (type/ave/delta/count) on step 330000 + 3 2.00014 5.00204e-06 1080 + 4 328.410 0.000417154 360 + 330000 1178.9267 -3366.6042 658.0826 -4024.6868 758.90487 17591.992 -22377.866 303.25972 206.71836 10872.161 1.0045921 + 331000 1182.5287 -3330.11 688.68578 -4018.7957 752.19592 17605.621 -22378.934 317.36237 139.86664 10804.57 1.0108766 + 332000 1186.019 -3368.1289 635.28878 -4003.4177 771.75612 17597.281 -22376.985 292.7558 572.47262 10768.164 1.0142943 + 333000 1189.6995 -3383.7162 641.25599 -4024.9722 730.52241 17616.214 -22375.249 295.50563 -117.89835 10633.499 1.0271395 + 334000 1193.3841 -3329.656 654.78072 -3984.4367 661.57631 17723.987 -22377.596 301.73814 -1515.0502 10755.565 1.0154824 + 335000 1197.0761 -3342.998 671.96283 -4014.9608 741.43168 17617.233 -22378.397 309.65605 -235.73971 10963.013 0.9962669 + 336000 1200.735 -3425.1382 628.46141 -4053.5996 766.55908 17544.217 -22373.676 289.60959 326.16039 10672.53 1.0233831 + 337000 1204.3972 -3359.6798 638.66283 -3998.3426 716.08705 17656.336 -22376.364 294.31064 -757.59853 11183.955 0.97658534 + 338000 1208.0053 -3335.3913 658.40224 -3993.7935 747.41927 17627.812 -22374.781 303.40702 -340.48521 11092.692 0.98462003 + 339000 1211.7274 -3395.3319 633.78546 -4029.1173 680.68707 17665.751 -22379.367 292.06303 -1752.8057 10977.178 0.99498133 +SHAKE stats (type/ave/delta/count) on step 340000 + 3 1.99998 8.26960e-06 1080 + 4 328.410 0.000863398 360 + 340000 1215.3749 -3387.7079 637.90478 -4025.6127 735.0615 17610.171 -22374.174 293.96131 -549.16818 10986.369 0.99414892 + 341000 1219.049 -3353.7868 676.06219 -4029.849 705.94865 17637.432 -22377.775 311.54513 -1322.8322 11035.499 0.98972293 + 342000 1222.8567 -3309.9574 627.48293 -3937.4403 722.48576 17708.05 -22375.352 289.15868 -173.64187 10914.065 1.000735 + 343000 1226.575 -3355.7001 628.96034 -3984.6604 704.58364 17677.4 -22374.441 289.83951 -438.58756 10799.353 1.011365 + 344000 1230.2613 -3396.9243 639.66804 -4036.5924 749.00432 17588.611 -22379.012 294.77386 -120.83228 10878.98 1.0039624 + 345000 1234.1078 -3463.9323 613.98092 -4077.9132 794.34498 17498.469 -22376.347 282.93664 486.2665 10850.33 1.0066133 + 346000 1237.8092 -3456.0742 620.04655 -4076.1207 776.09179 17514.377 -22372.031 285.73183 -220.33959 10914.452 1.0006995 + 347000 1241.6159 -3415.457 664.01432 -4079.4713 800.01853 17494.209 -22376.439 305.99319 320.65256 10849.051 1.006732 + 348000 1244.9651 -3413.6875 627.9232 -4041.6107 791.79689 17536.129 -22374.878 289.36157 596.56577 10866.64 1.0051025 + 349000 1248.7112 -3365.5165 640.80821 -4006.3247 733.32459 17630.083 -22374.626 295.29928 -414.02401 10897.481 1.0022579 +SHAKE stats (type/ave/delta/count) on step 350000 + 3 1.99999 1.18060e-05 1080 + 4 328.410 0.000822245 360 + 350000 1252.4396 -3392.0286 651.57565 -4043.6043 799.57232 17529.471 -22378.586 300.26117 375.52468 11050.457 0.98838329 + 351000 1256.293 -3385.259 683.71662 -4068.9756 822.93536 17482.24 -22378.375 315.07247 1207.3135 10787.05 1.0125184 + 352000 1260.0641 -3380.555 638.69632 -4019.2513 784.44048 17569.578 -22380.397 294.32607 556.93461 10931.868 0.99910525 + 353000 1263.7928 -3419.3475 672.33458 -4091.6821 779.25659 17504.591 -22379.672 309.82736 266.39826 10729.221 1.0179758 + 354000 1267.5514 -3350.2036 680.06377 -4030.2673 771.24029 17570.106 -22376.947 313.38915 506.61527 10744.399 1.0165377 + 355000 1271.2542 -3421.5919 630.98988 -4052.5818 821.82014 17496.502 -22376.519 290.77476 1268.5913 10860.429 1.0056773 + 356000 1274.9322 -3404.8712 666.9474 -4071.8186 742.24913 17560.374 -22378.169 307.34482 -736.58435 10804.984 1.0108379 + 357000 1278.6109 -3383.9384 672.73013 -4056.6685 741.31569 17574.436 -22377.607 310.00964 -669.13845 10966.232 0.9959744 + 358000 1282.3426 -3345.7889 655.93872 -4001.7277 746.52172 17624.901 -22376.882 302.27177 -360.89805 11051.359 0.98830259 + 359000 1286.1219 -3353.3634 638.94595 -3992.3094 731.89387 17640.413 -22370.115 294.44111 132.25407 10797.289 1.0115583 +SHAKE stats (type/ave/delta/count) on step 360000 + 3 1.99993 4.35268e-06 1080 + 4 328.410 0.000432971 360 + 360000 1289.7013 -3386.5041 644.23506 -4030.7391 757.69819 17588.188 -22380.066 296.87845 -102.2375 10843.71 1.0072279 + 361000 1293.4877 -3391.135 657.07182 -4048.2068 751.44974 17573.993 -22377.4 302.79393 -670.27043 10907.584 1.0013296 + 362000 1297.1263 -3385.7803 635.99476 -4021.775 748.62203 17599.621 -22375.506 293.08113 157.58822 10825.244 1.008946 + 363000 1300.8314 -3329.295 679.23811 -4008.5331 738.78737 17624.336 -22374.615 313.00867 -62.401319 10861.572 1.0055715 + 364000 1304.543 -3343.5415 660.07104 -4003.6125 739.40426 17630.803 -22377.229 304.17604 -332.86307 10839.696 1.0076008 + 365000 1308.1368 -3284.006 688.35948 -3972.3655 788.23553 17614.908 -22380.127 317.21201 633.01324 11074.146 0.98626898 + 366000 1311.8449 -3404.462 669.80287 -4074.2648 751.0462 17550.082 -22380.844 308.66069 -233.05457 11005.978 0.99237769 + 367000 1315.6106 -3292.5052 647.32344 -3939.8287 718.60265 17713.246 -22375.823 298.30165 -604.49302 11172.253 0.97760824 + 368000 1319.3483 -3387.7924 640.50775 -4028.3001 733.90027 17608.408 -22375.412 295.16082 -753.23138 10881.978 1.0036858 + 369000 1322.9898 -3341.1624 654.34205 -3995.5045 660.04227 17718.476 -22376.205 301.53598 -1427.5266 10843.315 1.0072646 +SHAKE stats (type/ave/delta/count) on step 370000 + 3 2.00008 6.66522e-06 1080 + 4 328.410 0.000509676 360 + 370000 1326.6852 -3367.121 629.04616 -3996.1671 722.10553 17654.738 -22377.302 289.87905 160.78826 10629.008 1.0275735 + 371000 1330.5463 -3438.2257 631.98429 -4070.21 744.48586 17558.803 -22377.766 291.23301 -733.49916 10842.727 1.0073192 + 372000 1334.357 -3331.2214 629.81334 -3961.0348 740.81747 17666.669 -22372.991 290.23259 -200.82474 11092.005 0.98468103 + 373000 1338.0395 -3380.3145 627.53675 -4007.8512 739.23584 17625.928 -22378.085 289.18348 -266.89617 10999.604 0.99295276 + 374000 1341.8239 -3339.3223 685.01461 -4024.3369 743.4891 17604.884 -22376.023 315.67061 -0.58342662 10768.371 1.0142748 + 375000 1345.5883 -3367.7591 655.41901 -4023.1781 748.41853 17603.479 -22378.827 302.03227 122.51571 10605.476 1.0298535 + 376000 1349.1703 -3358.0955 648.05296 -4006.1484 686.21083 17678.671 -22374.518 298.63783 -1217.8385 11000.815 0.99284345 + 377000 1352.7015 -3355.1859 656.27081 -4011.4567 777.13115 17582.07 -22374.623 302.4248 714.91603 10813.837 1.0100103 + 378000 1356.2234 -3430.0539 646.8143 -4076.8682 816.10637 17477.751 -22376.223 298.06702 808.26411 10804.622 1.0108718 + 379000 1359.8249 -3365.6342 662.6138 -4028.248 809.57018 17537.194 -22378.124 305.3478 1186.5217 10810.602 1.0103126 +SHAKE stats (type/ave/delta/count) on step 380000 + 3 1.99973 5.45262e-06 1080 + 4 328.410 0.000931662 360 + 380000 1363.4066 -3327.0423 682.51863 -4009.561 725.87713 17634.834 -22375.143 314.52041 -632.61699 10872.641 1.0045477 + 381000 1367.0125 -3365.6536 651.59969 -4017.2533 760.54888 17591.346 -22374.933 300.27224 -191.00926 11014.83 0.99158019 + 382000 1370.5197 -3390.0868 656.9356 -4047.0224 756.52238 17569.869 -22377.758 302.73116 -374.95307 11013.149 0.99173149 + 383000 1374.1546 -3334.558 635.60974 -3970.1677 756.53603 17644.135 -22375.271 292.9037 280.76366 10986.299 0.99415523 + 384000 1377.7422 -3395.8198 636.48946 -4032.3093 801.9906 17536.289 -22376.525 293.3091 1099.1626 10720.809 1.0187745 + 385000 1381.3076 -3392.6112 646.22256 -4038.8337 786.55671 17546.459 -22375.493 297.79434 452.85967 10915.942 1.0005629 + 386000 1384.8749 -3439.2417 642.08391 -4081.3256 810.62801 17478.763 -22374.717 295.88715 380.40511 11082.213 0.9855511 + 387000 1388.4303 -3387.4962 657.82627 -4045.3225 808.56836 17520.375 -22378.77 303.14159 947.2406 10838.825 1.0076818 + 388000 1392.0823 -3404.533 642.69806 -4047.231 750.39198 17578.522 -22378.484 296.17017 -325.25695 10924.656 0.99976481 + 389000 1395.6779 -3313.7458 656.84103 -3970.5869 736.52895 17663.699 -22374.075 302.68757 -175.20906 11018.493 0.99125053 +SHAKE stats (type/ave/delta/count) on step 390000 + 3 2.00026 6.93021e-06 1080 + 4 328.410 0.000706160 360 + 390000 1399.318 -3383.2072 658.64101 -4041.8482 761.92862 17567.518 -22375.337 303.51705 84.273829 10960.199 0.99652265 + 391000 1403.0191 -3355.8211 654.85958 -4010.6806 799.24022 17560.028 -22375.126 301.77448 1108.0593 10817.252 1.0096915 + 392000 1406.6842 -3422.5386 615.53104 -4038.0696 750.73065 17588.365 -22380.072 283.65097 -157.30951 10699.212 1.0208309 + 393000 1410.3344 -3359.8832 671.83111 -4031.7143 777.9894 17560.118 -22373.062 309.59535 586.19359 10675.053 1.0231412 + 394000 1414.0464 -3404.5006 644.78385 -4049.2844 781.82275 17542.633 -22378.223 297.13135 642.2046 10756.74 1.0153715 + 395000 1417.7187 -3446.7015 601.67609 -4048.3776 752.63767 17573.889 -22378.826 277.26629 334.27702 10618.706 1.0285704 + 396000 1421.3589 -3413.1875 648.56516 -4061.7527 737.874 17577.993 -22380.885 298.87386 -571.05176 10774.982 1.0136524 + 397000 1425.0851 -3389.7107 621.47504 -4011.1858 726.5777 17637.491 -22378.406 286.39011 -282.02464 10821.165 1.0093263 + 398000 1428.7457 -3451.941 636.96871 -4088.9097 713.49592 17569.486 -22374.73 293.52995 -1166.0488 10721.817 1.0186787 + 399000 1432.4277 -3443.5063 599.65967 -4043.1659 754.80236 17578.36 -22379.613 276.33708 -32.560485 10683.791 1.0223044 +SHAKE stats (type/ave/delta/count) on step 400000 + 3 2.00004 8.91356e-06 1080 + 4 328.410 0.000721895 360 + 400000 1436.1059 -3244.5729 693.24237 -3937.8153 751.26165 17681.794 -22373.828 319.46215 444.27869 11031.41 0.99008982 + 401000 1439.7249 -3339.9772 639.00747 -3978.9846 724.03054 17670.408 -22377.238 294.46946 -369.31855 11036.909 0.98959657 + 402000 1443.3517 -3372.467 645.47183 -4017.9388 739.63594 17615.244 -22375.132 297.44838 8.5719351 10590.187 1.0313403 + 403000 1446.9715 -3384.1824 639.79772 -4023.9801 746.2715 17604.789 -22378.366 294.83362 -521.75698 10952.876 0.99718891 + 404000 1450.5087 -3340.6554 680.20449 -4020.8599 777.41673 17574.607 -22376.567 313.454 609.55748 10831.03 1.008407 + 405000 1452.9692 -3363.2657 661.47885 -4024.7446 719.7203 17633.64 -22381.314 304.82479 -336.86551 10710.976 1.0197097 + 406000 1456.0248 -3376.2855 661.32684 -4037.6123 788.67473 17546.593 -22377.756 304.75474 513.0202 10861.322 1.0055946 + 407000 1459.2202 -3390.6104 619.89907 -4010.5095 808.64161 17552.992 -22376.767 285.66386 991.22771 10930 0.99927601 + 408000 1462.84 -3327.5934 682.04332 -4009.6367 721.34068 17642.016 -22376.846 314.30137 -750.73059 11006.143 0.99236277 + 409000 1466.5039 -3302.7056 659.38268 -3962.0883 705.07437 17701.394 -22374.607 303.85882 -801.68706 11109.302 0.98314791 +SHAKE stats (type/ave/delta/count) on step 410000 + 3 1.99987 4.53147e-06 1080 + 4 328.410 0.000551144 360 + 410000 1470.1061 -3382.7446 669.50018 -4052.2447 811.22872 17510.691 -22378.301 308.5212 983.10736 10652.817 1.0252768 + 411000 1473.7525 -3370.5978 636.30849 -4006.9063 756.37784 17608.009 -22374.542 293.2257 -35.43125 11032.407 0.99000037 + 412000 1477.3837 -3396.2804 670.35731 -4066.6378 790.11474 17516.597 -22378.681 308.91619 745.9137 10640.108 1.0265015 + 413000 1481.0764 -3420.3186 654.03553 -4074.3541 742.38767 17558.045 -22378.89 301.39473 9.0621858 10667.024 1.0239114 + 414000 1484.7257 -3368.7494 666.13843 -4034.8879 764.06773 17572.216 -22375.476 306.97203 -197.26982 10888.596 1.0030757 + 415000 1488.3699 -3355.2872 647.38843 -4002.6756 808.12629 17566.743 -22379.956 298.33159 1333.8319 10786.136 1.0126043 + 416000 1491.9868 -3389.915 638.20584 -4028.1209 793.17605 17552.511 -22377.625 294.10005 628.3776 10907.708 1.0013182 + 417000 1495.6441 -3335.3092 682.26502 -4017.5742 805.87317 17554.409 -22379.839 314.40354 1122.951 10858.454 1.0058602 + 418000 1499.291 -3385.8147 675.2041 -4061.0188 793.93423 17521.113 -22379.24 311.1497 340.42963 10935.125 0.99880765 + 419000 1502.9422 -3415.4676 646.61384 -4062.0814 777.13232 17534.418 -22377.467 297.97465 6.8832486 10940.077 0.99835557 +SHAKE stats (type/ave/delta/count) on step 420000 + 3 2.00021 3.46550e-06 1080 + 4 328.410 0.000433313 360 + 420000 1505.4679 -3326.1471 675.16239 -4001.3095 707.2225 17663.26 -22375.051 311.13048 -638.3298 10781.193 1.0130685 + 421000 1508.7335 -3403.1478 662.38047 -4065.5283 783.63902 17527.134 -22380.024 305.24028 213.17019 10909.841 1.0011225 + 422000 1512.3601 -3322.1895 658.14895 -3980.3384 739.14655 17651.025 -22375.798 303.29029 27.159311 10857.21 1.0059755 + 423000 1516.0454 -3416.1902 653.93118 -4070.1214 750.45542 17547.474 -22373.437 301.34665 -434.49967 10807.111 1.0106389 + 424000 1519.757 -3373.2332 641.16056 -4014.3937 707.27453 17647.942 -22374.679 295.46165 -1232.2424 10992.677 0.99357846 + 425000 1523.4703 -3355.5546 676.90122 -4032.4558 784.44788 17555.028 -22374.612 311.93177 617.03986 10853.123 1.0063543 + 426000 1527.1803 -3347.9542 685.55657 -4033.5108 786.79352 17554.015 -22378.058 315.92036 1217.6392 10677.125 1.0229426 + 427000 1530.9393 -3326.5145 669.90844 -3996.4229 778.31836 17593.845 -22374.821 308.70934 1179.1485 10607.949 1.0296134 + 428000 1534.6694 -3408.7559 620.64737 -4029.4032 776.87318 17565.233 -22377.986 286.00869 284.9222 10857.714 1.0059288 + 429000 1538.346 -3387.9685 619.10304 -4007.0715 704.47971 17660.049 -22375.312 285.29703 -1000.738 10851.382 1.0065157 +SHAKE stats (type/ave/delta/count) on step 430000 + 3 2.00013 6.37527e-06 1080 + 4 328.410 0.000423286 360 + 430000 1542.0459 -3368.8865 675.59749 -4044.484 770.82356 17556.599 -22376.775 311.33098 533.5877 10774.471 1.0137005 + 431000 1545.6732 -3366.5006 664.82433 -4031.3249 777.55309 17565.704 -22376.85 306.36646 517.32547 10810.1 1.0103594 + 432000 1549.3379 -3313.5291 677.14931 -3990.6784 750.16531 17630.718 -22374.617 312.0461 20.401301 10830.504 1.008456 + 433000 1552.984 -3301.0268 682.03198 -3983.0588 745.22166 17644.596 -22375.866 314.29615 -232.4429 11081.028 0.98565642 + 434000 1555.9483 -3362.0639 658.52128 -4020.5852 758.80852 17591.18 -22373.706 303.46187 425.13899 10790.437 1.0122006 + 435000 1559.5035 -3431.4358 613.95548 -4045.3913 760.47674 17571.02 -22379.453 282.92492 36.397153 10905.441 1.0015264 + 436000 1562.9888 -3385.6983 646.01834 -4031.7166 773.04484 17569.924 -22377.222 297.70023 206.66662 10882.321 1.0036542 + 437000 1566.5584 -3442.9568 631.1857 -4074.1425 713.07524 17590.263 -22379.621 290.865 -994.94846 10790.412 1.0122029 + 438000 1570.1048 -3410.152 654.85748 -4065.0095 743.68002 17565.094 -22376.93 301.77351 23.15768 10799.071 1.0113914 + 439000 1573.6364 -3363.2269 653.77206 -4016.9989 775.08063 17581.74 -22376.878 301.27332 544.92736 10857.354 1.0059621 +SHAKE stats (type/ave/delta/count) on step 440000 + 3 1.99994 6.04020e-06 1080 + 4 328.410 0.000458561 360 + 440000 1577.2505 -3373.379 657.00331 -4030.3823 736.40123 17609.931 -22379.568 302.76236 -560.1563 10780.036 1.0131772 + 441000 1580.9313 -3398.3567 636.00543 -4034.3621 729.0193 17611.066 -22376.138 293.08605 -569.84965 10859.854 1.0057306 + 442000 1584.5374 -3363.7445 635.68942 -3999.4339 742.36227 17626.593 -22373.247 292.94042 -34.734942 10889.939 1.002952 + 443000 1588.1881 -3345.3533 648.65932 -3994.0126 728.50979 17650.365 -22376.465 298.91725 -905.39196 11270.52 0.96908454 + 444000 1591.7802 -3352.0444 641.64391 -3993.6883 711.07197 17668.88 -22377.408 295.68439 -656.82978 10778.681 1.0133046 + 445000 1595.3836 -3420.1866 637.8459 -4058.0325 792.42633 17524.885 -22378.259 293.93418 764.54427 10656.417 1.0249305 + 446000 1599.0274 -3300.25 673.89798 -3974.148 700.85382 17699.073 -22377.735 310.54781 -658.67647 11012.809 0.99176208 + 447000 1602.7107 -3383.6577 664.87032 -4048.528 700.45993 17625.019 -22377.876 306.38766 -1275.1164 10803.661 1.0109616 + 448000 1606.3261 -3406.0503 646.88819 -4052.9385 704.83712 17614.457 -22375.323 298.10107 -1111.0069 10874.904 1.0043387 + 449000 1609.9992 -3362.0406 632.72219 -3994.7627 772.75574 17604.169 -22375.722 291.57305 850.81249 10806.895 1.0106591 +SHAKE stats (type/ave/delta/count) on step 450000 + 3 2.00027 1.34315e-05 1080 + 4 328.410 0.00102992 360 + 450000 1613.696 -3341.9853 652.91056 -3994.8958 701.07327 17679.457 -22378.469 300.87632 -860.17837 10825.633 1.0089098 + 451000 1617.37 -3395.7632 633.43765 -4029.2009 733.85505 17609.046 -22375.141 291.90276 -215.92082 10670.624 1.0235659 + 452000 1621.0195 -3385.5604 643.0302 -4028.5906 761.09985 17583.317 -22378.701 296.32322 258.33473 10762.932 1.0147873 + 453000 1624.6748 -3409.2877 665.8657 -4075.1534 745.11649 17553.273 -22377.512 306.84635 -271.50844 10705.446 1.0202365 + 454000 1628.4212 -3362.3226 648.19985 -4010.5224 798.12498 17563.528 -22378.25 298.70552 1034.3322 10822.796 1.0091743 + 455000 1631.6904 -3411.908 657.75098 -4069.659 804.32236 17502.575 -22379.818 303.1069 663.60361 10918.175 1.0003583 + 456000 1635.0015 -3437.675 624.82336 -4062.4983 825.34152 17486.978 -22378.003 287.93309 1139.9128 10716.597 1.0191749 + 457000 1638.7091 -3414.8552 649.92664 -4064.7818 773.45899 17534.274 -22376.457 299.50126 -9.4348029 10885.287 1.0033807 + 458000 1642.3369 -3349.8924 639.42939 -3989.3218 713.71469 17669.505 -22377.261 294.66389 -803.3725 10775.277 1.0136247 + 459000 1646.0018 -3415.0102 668.88252 -4083.8928 722.2355 17566.874 -22377.978 308.23657 -1141.3983 10938.442 0.99850484 +SHAKE stats (type/ave/delta/count) on step 460000 + 3 2.00009 5.97895e-06 1080 + 4 328.410 0.000521429 360 + 460000 1649.6454 -3395.9801 656.88024 -4052.8604 730.54968 17588.073 -22375.689 302.70564 -675.03225 10736.526 1.0172832 + 461000 1653.2641 -3402.7866 658.73849 -4061.5251 765.2577 17547.097 -22377.85 303.56197 57.881575 10731.604 1.0177497 + 462000 1656.8943 -3372.8588 628.66907 -4001.5279 733.77751 17639.559 -22377.762 289.70528 -162.25009 10834.762 1.0080597 + 463000 1660.5339 -3309.1007 684.73763 -3993.8383 678.83741 17699.488 -22376.566 315.54297 -1063.7042 10955.838 0.9969193 + 464000 1664.2054 -3297.286 652.04453 -3949.3306 727.28958 17695.872 -22376.687 300.47724 205.75869 10923.651 0.99985683 + 465000 1667.8436 -3401.952 639.40044 -4041.3524 726.76695 17604.25 -22375.044 294.65055 -996.17702 11033.528 0.98989975 + 466000 1671.4132 -3347.4458 667.75952 -4015.2053 740.5005 17621.554 -22382.177 307.71907 41.745769 10778.044 1.0133645 + 467000 1675.0798 -3381.7091 650.35822 -4032.0674 747.53314 17593.081 -22378.454 299.70015 65.3386 10793.909 1.011875 + 468000 1678.742 -3408.775 675.31192 -4084.0869 777.72929 17513.308 -22377.597 311.19939 464.12227 10475.802 1.0426015 + 469000 1682.4479 -3379.4444 633.00977 -4012.4542 734.44827 17629.428 -22379.066 291.70558 9.5777792 10826.843 1.008797 +SHAKE stats (type/ave/delta/count) on step 470000 + 3 2.00001 7.20920e-06 1080 + 4 328.410 0.000695135 360 + 470000 1686.0915 -3419.1879 633.7132 -4052.9011 787.52431 17531.523 -22376.204 292.02973 562.59068 10796.037 1.0116756 + 471000 1689.7293 -3411.5583 658.45113 -4070.0094 816.32755 17485.223 -22376.134 303.42954 941.0323 10680.764 1.0225941 + 472000 1693.3866 -3409.1438 639.37875 -4048.5226 762.41018 17564.724 -22378.638 294.64055 61.894004 10692.02 1.0215176 + 473000 1697.0951 -3396.8248 666.018 -4062.8428 771.40962 17536.237 -22376.046 306.91653 31.357996 10972.979 0.99536206 + 474000 1700.753 -3436.8395 609.66546 -4046.5049 766.76769 17551.864 -22371.574 280.94798 333.24379 10803.608 1.0109666 + 475000 1704.4057 -3256.8232 698.73748 -3955.5606 794.45432 17616.999 -22373.531 321.99443 1245.5282 10869.806 1.0048098 + 476000 1708.0292 -3290.9286 671.98729 -3962.9159 668.34352 17736.616 -22376.07 309.66732 -1459.9138 11079.219 0.98581736 + 477000 1711.6941 -3311.6876 680.15221 -3991.8399 788.52715 17591.916 -22378.659 313.42991 749.12978 11152.77 0.97931609 + 478000 1715.443 -3345.1408 638.14371 -3983.2845 738.01255 17649.621 -22376.435 294.07142 -256.16607 10951.226 0.9973392 + 479000 1719.1229 -3379.7313 660.48192 -4040.2132 786.59375 17545.324 -22375.546 304.36538 713.0725 10694.048 1.0213239 +SHAKE stats (type/ave/delta/count) on step 480000 + 3 1.99998 7.16972e-06 1080 + 4 328.410 0.000710345 360 + 480000 1722.8387 -3354.6379 638.9122 -3993.5501 707.43016 17672.631 -22376.698 294.42556 -659.71677 10872.681 1.004544 + 481000 1726.5628 -3327.504 653.98101 -3981.485 702.10176 17687.578 -22376.556 301.36961 -55.095638 10650.945 1.025457 + 482000 1730.3894 -3362.8794 656.75917 -4019.6386 750.43845 17603.184 -22376.841 302.64985 -102.75365 10973.986 0.99527069 + 483000 1734.0409 -3370.0888 662.66098 -4032.7498 781.33763 17558.238 -22375.636 305.36954 554.4235 10790.206 1.0122222 + 484000 1737.6619 -3392.0579 642.14442 -4034.2024 788.2725 17550.892 -22377.851 295.91504 628.48966 10762.896 1.0147907 + 485000 1741.3653 -3373.5193 692.44346 -4065.9628 759.52502 17547.913 -22377.301 319.094 -28.180076 10760.543 1.0150126 + 486000 1745.0338 -3370.5364 629.1593 -3999.6957 728.52847 17644.535 -22376.07 289.93119 -278.30944 10826.121 1.0088643 + 487000 1748.597 -3331.7213 672.67655 -4004.3978 717.02042 17651.814 -22377.19 309.98495 -464.99937 10669.852 1.0236399 + 488000 1752.0741 -3413.4935 630.42019 -4043.9137 785.55635 17546.119 -22378.797 290.51224 748.2248 10706.557 1.0201307 + 489000 1755.3519 -3455.4556 615.4612 -4070.9168 775.33477 17526.65 -22378.875 283.61879 305.57092 10762.213 1.0148551 +SHAKE stats (type/ave/delta/count) on step 490000 + 3 2.00024 1.40953e-05 1080 + 4 328.410 0.000996094 360 + 490000 1759.0183 -3365.3636 653.38175 -4018.7454 722.51744 17633.479 -22378.504 301.09346 -575.77127 10858.566 1.0058499 + 491000 1762.6665 -3421.8144 631.34646 -4053.1609 743.15189 17574.546 -22375.197 290.93908 -729.96717 10783.864 1.0128176 + 492000 1766.3577 -3392.0924 636.33045 -4028.4228 748.92018 17591.597 -22375.049 293.23582 43.947674 10747.834 1.0162129 + 493000 1770.1369 -3408.587 656.91551 -4065.5025 807.02305 17500.218 -22376.739 302.7219 1063.854 10880.354 1.0038356 + 494000 1773.7251 -3345.9385 652.20407 -3998.1426 768.26922 17607.582 -22377.056 300.55076 769.35123 10703.294 1.0204417 + 495000 1776.6732 -3350.4965 667.56363 -4018.0602 762.31652 17593.716 -22379.909 307.6288 -388.5013 11113.428 0.9827829 + 496000 1779.9158 -3382.1325 660.72608 -4042.8586 759.50327 17572.648 -22378.972 304.4779 420.70658 10763.99 1.0146876 + 497000 1783.5246 -3337.066 648.46448 -3985.5305 720.17772 17666.551 -22377.08 298.82747 -80.967716 10960.722 0.9964751 + 498000 1787.0795 -3351.4827 658.41441 -4009.8971 737.90477 17622.88 -22375.661 303.41262 -701.52727 11028.177 0.99038012 + 499000 1790.651 -3413.3368 655.27786 -4068.6147 748.60307 17560.232 -22380.54 301.96723 13.819349 10568.079 1.0334978 +SHAKE stats (type/ave/delta/count) on step 500000 + 3 1.99982 6.08092e-06 1080 + 4 328.410 0.000534295 360 + 500000 1794.306 -3351.9208 661.27889 -4013.1997 703.01531 17655.198 -22376.569 304.73264 -992.54466 10964.952 0.99609067 +Loop time of 1794.31 on 12 procs for 500000 steps with 1089 atoms -Pair time (%) = 694.544 (50.3207) -Bond time (%) = 0.530213 (0.0384147) -Kspce time (%) = 265.482 (19.2346) -Neigh time (%) = 98.2834 (7.12077) -Comm time (%) = 141.297 (10.2372) -Outpt time (%) = 0.229498 (0.0166274) -Other time (%) = 179.869 (13.0318) +Performance: 48.152 ns/day, 0.498 hours/ns, 278.659 timesteps/s +93.2% CPU use with 12 MPI tasks x 1 OpenMP threads -FFT time (% of Kspce) = 32.1568 (12.1126) -FFT Gflps 3d (1d only) = 4.00593 51.2036 +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 653.39 | 709.57 | 758.14 | 106.3 | 39.55 +Bond | 0.45857 | 0.81065 | 1.4303 | 33.5 | 0.05 +Kspace | 439.95 | 490.47 | 547.46 | 132.4 | 27.33 +Neigh | 107.2 | 107.51 | 107.73 | 1.6 | 5.99 +Comm | 152.83 | 184.93 | 237.18 | 249.0 | 10.31 +Output | 0.091721 | 0.099911 | 0.10083 | 0.8 | 0.01 +Modify | 195.79 | 270.15 | 310.47 | 288.0 | 15.06 +Other | | 30.76 | | | 1.71 -Nlocal: 136.125 ave 149 max 129 min -Histogram: 2 1 1 1 1 0 0 1 0 1 -Nghost: 4189 ave 4219 max 4156 min -Histogram: 1 1 0 1 1 1 0 1 0 2 -Neighs: 49419.4 ave 55190 max 43375 min -Histogram: 1 1 0 0 2 2 0 0 1 1 +Nlocal: 90.7500 ave 102 max 83 min +Histogram: 2 1 1 0 4 2 1 0 0 1 +Nghost: 3782.83 ave 3829 max 3736 min +Histogram: 1 1 1 0 4 1 0 2 1 1 +Neighs: 32030.2 ave 34998 max 29485 min +Histogram: 3 0 2 0 1 1 2 0 2 1 -Total # of neighbors = 395355 -Ave neighs/atom = 363.044 -Ave special neighs/atom = 2.04959 -Neighbor list builds = 41310 -Dangerous builds = 6728 +Total # of neighbors = 384363 +Ave neighs/atom = 352.95041 +Ave special neighs/atom = 2.0495868 +Neighbor list builds = 41367 +Dangerous builds = 6824 # write_restart restart.*.lmp write_data data.*.lmp +System init for write_data ... PPPM initialization ... - G vector (1/distance) = 0.267823 - grid = 12 12 12 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.30749074 + grid = 20 20 20 stencil order = 5 - estimated absolute RMS force accuracy = 0.0257643 - estimated relative force accuracy = 7.75885e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2197 288 + estimated absolute RMS force accuracy = 0.0026083472 + estimated relative force accuracy = 7.8549602e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 4046 800 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/coul/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Total wall time: 0:43:24 diff --git a/src/USER-FEP/compute_fep.cpp b/src/USER-FEP/compute_fep.cpp index d1c6353c89..3d6bdf1174 100644 --- a/src/USER-FEP/compute_fep.cpp +++ b/src/USER-FEP/compute_fep.cpp @@ -12,7 +12,7 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing author: Agilio Padua (Univ Blaise Pascal & CNRS) + Contributing author: Agilio Padua (ENS de Lyon & CNRS) ------------------------------------------------------------------------- */ #include "compute_fep.h" @@ -264,10 +264,11 @@ void ComputeFEP::init() for (int m = 0; m < npert; m++) { Perturb *pert = &perturb[m]; if (pert->which == PAIR) - fprintf(screen, " %s %s %d-%d %d-%d\n", pert->pstyle, pert->pparam, + fprintf(screen, " pair %s %s %d-%d %d-%d\n", pert->pstyle, + pert->pparam, pert->ilo, pert->ihi, pert->jlo, pert->jhi); else if (pert->which == ATOM) - fprintf(screen, " %d-%d charge\n", pert->ilo, pert->ihi); + fprintf(screen, " atom charge %d-%d\n", pert->ilo, pert->ihi); } } if (logfile) { @@ -277,10 +278,11 @@ void ComputeFEP::init() for (int m = 0; m < npert; m++) { Perturb *pert = &perturb[m]; if (pert->which == PAIR) - fprintf(logfile, " %s %s %d-%d %d-%d\n", pert->pstyle, pert->pparam, + fprintf(logfile, " pair %s %s %d-%d %d-%d\n", pert->pstyle, + pert->pparam, pert->ilo, pert->ihi, pert->jlo, pert->jhi); else if (pert->which == ATOM) - fprintf(logfile, " %d-%d charge\n", pert->ilo, pert->ihi); + fprintf(logfile, " atom charge %d-%d\n", pert->ilo, pert->ihi); } } } diff --git a/src/USER-FEP/compute_fep.h b/src/USER-FEP/compute_fep.h index 51fcbd5ea6..4a154b4685 100644 --- a/src/USER-FEP/compute_fep.h +++ b/src/USER-FEP/compute_fep.h @@ -12,7 +12,7 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing author: Agilio Padua (ICCF,UBP,CNRS) + Contributing author: Agilio Padua (ENS de Lyon & CNRS) ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS diff --git a/src/USER-FEP/fix_adapt_fep.cpp b/src/USER-FEP/fix_adapt_fep.cpp index 48cc65fd8a..ab3d5da914 100644 --- a/src/USER-FEP/fix_adapt_fep.cpp +++ b/src/USER-FEP/fix_adapt_fep.cpp @@ -12,7 +12,7 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Charges by type and after option: Agilio Padua (Univ Blaise Pascal & CNRS) + Charges by type and after option: Agilio Padua (ENS de Lyon & CNRS) ------------------------------------------------------------------------- */ #include "fix_adapt_fep.h"